CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
701,306 | CCN1CCN(S(=O)(=O)c2cc(C)c(OC)cc2C)CC1 |
701,718 | Cc1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1 |
702,070 | Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1 |
703,850 | Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C |
703,868 | COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1 |
705,218 | CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 |
705,661 | COC(=O)c1cc(COc2ccc3ccc(=O)oc3c2)c(C)o1 |
705,920 | CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O |
706,057 | Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C |
706,106 | CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1 |
707,175 | Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1 |
707,260 | O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1 |
707,674 | Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 |
707,698 | CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12 |
707,701 | CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12 |
707,714 | Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 |
707,718 | Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCC4 |
707,719 | Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCC4 |
707,842 | CCc1cc(=O)oc2cc(C)c3c(C)coc3c12 |
708,443 | O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23 |
708,775 | Cn1nnnc1SCc1cn2cccnc2n1 |
709,605 | CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1 |
709,870 | COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1 |
709,871 | Cn1c(=O)c2cn3ncccc3c2n(C)c1=O |
709,972 | COc1ccc(CC(=O)N2CCNC2=O)cc1 |
711,223 | Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1 |
711,442 | CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N |
711,717 | COc1ccc2oc(=O)c(C(=O)O)cc2c1 |
711,914 | O=C(COc1ccccc1)Nc1cccc2nsnc12 |
712,456 | O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
712,660 | N#Cc1c(N)sc(=S)c2c1CCCC2 |
712,700 | Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1 |
712,714 | CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2 |
712,803 | Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2 |
713,038 | CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2 |
713,232 | CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2 |
713,593 | CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12 |
713,735 | COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O |
714,050 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1 |
714,553 | CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C |
715,021 | CCOC(=O)c1sc2cccc(F)c2c1N |
715,566 | Cc1noc(C)c1C(=O)NCc1ccco1 |
715,615 | COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1 |
716,094 | Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O |
716,121 | CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1 |
716,314 | N[C@H](Cc1ccc(F)cc1)C(=O)O |
716,528 | CN1CCc2cc3c(cc2[C@@H]1O)OCO3 |
719,595 | CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)C=CC1=O |
722,122 | O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1 |
722,140 | c1ccc2c(c1)nc(-c1ccncc1)n1nnnc21 |
723,043 | c1ccc2nc(-c3nc4ccccc4o3)ccc2c1 |
723,301 | CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3 |
723,622 | CCOC(=O)c1cc(C)[nH]c(=S)c1C#N |
723,698 | O=c1[nH]c2ccccc2nc1-c1cccs1 |
724,063 | COC(=O)c1nc(-c2ccccc2)oc1N(C)C |
725,782 | CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 |
726,387 | Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3 |
726,998 | COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C |
727,030 | c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2 |
727,137 | C1=C(c2ccccc2)Nc2nnnn2C1 |
727,725 | O=c1c2ccccc2cnn1-c1nc2ccccc2s1 |
727,733 | O=c1c2ccccc2nc2c3ccccc3c(N3CCOCC3)nn12 |
728,280 | CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1 |
728,282 | COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1 |
729,460 | COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1 |
731,639 | COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1 |
731,715 | CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1 |
732,488 | Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1 |
733,623 | O=C(Cn1nnc2ccccc21)NCc1ccccc1 |
733,831 | CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O |
734,374 | Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1 |
734,582 | COCc1nnc(NC(=O)C(C)C)s1 |
735,943 | CCc1ccc2oc(-c3ccc(N)cc3)nc2c1 |
736,083 | CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 |
737,908 | CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2 |
737,989 | CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C |
738,355 | C/C(=C\c1cc(C(=O)O)c(C)o1)CO |
738,843 | COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccco1 |
739,097 | Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1 |
739,615 | Cc1ccc2nc(NC(=O)c3cccs3)sc2c1 |
740,407 | COc1ccc(-c2ncc3ccccn23)cc1 |
740,910 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1 |
741,269 | N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1 |
741,973 | CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1 |
742,145 | Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1 |
743,142 | COc1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1 |
743,371 | Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N |
744,236 | CN(C)c1ccc(-c2nc3ccccc3n2C)cc1 |
744,620 | CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO |
745,077 | CC(=O)Nc1nc2ccccc2n1CCN1CCOCC1 |
747,239 | NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1 |
747,881 | N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1 |
748,950 | CCCc1nc(N)c(C#N)c(-c2ccco2)c1CC |
749,168 | CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2 |
750,059 | NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N |
750,163 | COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 |
750,331 | O=C(c1cccs1)N1CCCc2ccccc21 |
750,622 | COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1 |
750,731 | Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1 |
750,826 | COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1 |
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