CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
1,246,228 | Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C |
1,246,309 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1C |
1,246,731 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2 |
1,246,770 | Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2 |
1,246,771 | O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1 |
1,246,977 | COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2 |
1,246,981 | CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1 |
1,246,991 | Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N |
1,247,018 | COC(=O)c1sccc1NC(=O)c1c(C)noc1C |
1,247,094 | COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1 |
1,247,100 | COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC |
1,247,101 | Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1 |
1,247,104 | COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2 |
1,247,112 | Cc1c(C(=O)NC2=NCCS2)oc2ccccc12 |
1,247,113 | O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2 |
1,247,114 | COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1 |
1,247,116 | CSc1ccccc1NC(=O)c1c(C)noc1C |
1,247,123 | O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1 |
1,247,127 | Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1 |
1,247,133 | CCCc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)cc1 |
1,247,272 | Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1 |
1,247,297 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1C |
1,247,498 | CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12 |
1,247,591 | COC(=O)Nc1nnc(-c2ccncc2)s1 |
1,249,115 | COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1 |
1,249,482 | CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1 |
1,249,855 | Cc1ccc(NC(=O)CSCC(N)=O)cc1C |
1,250,425 | COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)c1 |
1,251,136 | CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2 |
1,251,509 | CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
1,251,612 | O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1 |
1,251,688 | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 |
1,251,714 | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 |
1,251,952 | Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N |
1,251,997 | CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1 |
1,252,154 | COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1 |
1,252,532 | Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1 |
1,252,889 | CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C |
1,253,223 | O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 |
1,253,251 | COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1 |
1,253,326 | COc1ccc2c(c1)CCCN2C(N)=O |
1,253,427 | O=C(NCc1cccs1)c1cnn2cccnc12 |
1,253,521 | COc1cc2c(OC)cccc2cc1C(=O)O |
1,253,634 | CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1 |
1,253,850 | CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1 |
1,254,226 | O=C(Nn1cnnc1)c1ccccc1CCc1ccccc1 |
1,254,469 | COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1 |
1,254,511 | CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 |
1,254,594 | CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12 |
1,254,872 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1 |
1,255,616 | O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)o1 |
1,255,621 | CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 |
1,256,693 | Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 |
1,256,741 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 |
1,256,896 | CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2 |
1,257,184 | COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3n2)cc1OC |
1,257,387 | COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12 |
1,257,512 | CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1 |
1,257,886 | O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 |
1,258,833 | O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1 |
1,258,835 | COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2 |
1,259,056 | CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1 |
1,259,328 | Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12 |
1,259,370 | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1 |
1,259,546 | Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1 |
1,259,765 | O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 |
1,259,788 | COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1 |
1,259,796 | CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12 |
1,259,807 | COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC |
1,259,832 | CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 |
1,261,272 | Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1 |
1,261,395 | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1 |
1,261,934 | CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1 |
1,262,342 | CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2O)c1 |
1,262,881 | CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O |
1,262,969 | Cc1nn(-c2ccc(F)cc2F)c2c1-c1nc(N3CCCC3)ncc1CC2 |
1,263,102 | COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1 |
1,263,107 | CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2 |
1,263,429 | Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1 |
1,263,493 | COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1 |
1,263,681 | C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 |
1,263,850 | CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2 |
1,263,872 | Cc1cc(N2CCN(c3nc(N4CCOCC4)nc4ccccc34)CC2)c2ccccc2n1 |
1,264,486 | Cn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1 |
1,264,904 | CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1 |
1,265,172 | COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC |
1,265,631 | Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1 |
1,266,316 | CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1 |
1,266,459 | c1csc(-c2ncc3ccccn23)c1 |
1,267,907 | CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C |
1,268,304 | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 |
1,277,404 | CCOC(=O)c1c(-c2ccc(C)s2)csc1NC(=O)c1ccco1 |
1,286,615 | CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCC1 |
1,287,591 | O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1 |
1,287,636 | Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br |
1,288,179 | CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1 |
1,289,402 | CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2 |
1,291,441 | COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C |
1,291,604 | CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1 |
1,291,706 | CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1 |
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