CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
54,686,778 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12 |
54,686,951 | Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1 |
54,688,150 | Cc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 |
54,689,174 | Cc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12 |
54,689,725 | CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3 |
54,690,396 | Cn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21 |
54,690,398 | C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21 |
54,692,915 | CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21 |
54,699,095 | CN(C)c1ccc2c(O)cc(=O)n(C)c2c1 |
54,705,186 | CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C |
54,705,188 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 |
54,718,136 | CN(C)c1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1 |
54,718,137 | COc1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1 |
135,398,579 | C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1 |
135,398,658 | Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 |
135,398,700 | Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1 |
135,399,285 | O=c1c(-c2ccccc2)c(O)nc2ccccn12 |
135,399,314 | NC(=O)c1cc2ccc(O)cc2o/c1=N\Cc1ccccc1 |
135,399,509 | COc1cc2nc(NC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC |
135,400,122 | CCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)ccc1O |
135,402,229 | O=c1[nH]c2sc3c(c2c2nncn12)CCCC3 |
135,402,437 | COc1cc2c(cc1OC)CN(Cc1nc3ccsc3c(=O)[nH]1)CC2 |
135,403,382 | CCn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O |
135,403,619 | Nc1nc(SCC(=O)O)[nH]c(=O)c1N |
135,403,620 | CN(C)CCC/N=c1\c2ccccc2n(C)c2[nH]c(=O)n(C)c(=O)c12 |
135,403,646 | Nc1nc2n[nH]nc2c(=O)[nH]1 |
135,403,649 | CC1=NCCc2c1[nH]c1cc(O)ccc21 |
135,408,348 | COc1ccccc1N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N |
135,408,622 | C/C(=N\NC(=O)c1ccncc1)c1ccc2ccccc2c1O |
135,411,929 | NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 |
135,412,148 | CCOC(=O)c1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1 |
135,412,481 | Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1 |
135,412,483 | CC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1 |
135,412,516 | Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1 |
135,412,532 | O=c1[nH]c(CN2CCc3ccccc3C2)nc2ccccc12 |
135,412,963 | CC(C)(C)/N=C1\N/C(=N\C(C)(C)C)c2ccccc21 |
135,413,841 | CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)[nH]cnc4c23)CS1 |
135,414,653 | O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1 |
135,415,374 | N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1 |
135,415,375 | Cc1nc2ccc(Cl)cc2nc(C)/c1=N\O |
135,415,377 | CC1=Nc2ncnn2C(c2ccccc2)/C1=N\O |
135,415,385 | O=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1 |
135,415,387 | Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1 |
135,415,393 | CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1 |
135,415,408 | CCc1ccc2nc(NC(=O)c3ccc4c(=O)[nH]c(CN5CCOCC5)nc4c3)sc2c1 |
135,415,414 | O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1 |
135,415,432 | COc1ccc(C(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1OC |
135,415,439 | CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1 |
135,415,446 | Cc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1 |
135,415,458 | Cc1c(/N=C2\Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C |
135,415,459 | CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC |
135,415,478 | c1ccc2c(c1)/C(=N/CC1CCCO1)N/C2=N\CC1CCCO1 |
135,415,484 | C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O |
135,415,500 | CCC1C(O)=C(c2ccccn2)C(=N)N1c1ccccc1 |
135,415,514 | CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O |
135,415,523 | O=c1oc2ccccc2c(O)c1/C=N/c1ccccn1 |
135,415,528 | C=CCn1c(COc2ccc(CC)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1 |
135,415,530 | O=c1c2ccccc2c(/C=N/c2ncn[nH]2)c(O)n1Cc1ccccc1 |
135,415,532 | Cc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1 |
135,415,535 | O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1F |
135,415,539 | O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1 |
135,415,770 | COc1ccc(OC)c(-c2nc3c(C)n[nH]c(=O)c3[nH]2)c1 |
135,417,061 | O=C1CCCC(O)=C1/C=N/c1ccc2c(c1)oc1ccccc12 |
135,417,544 | Cc1[nH]nc(/N=C/C2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1 |
135,417,573 | Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1 |
135,417,574 | CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1 |
135,417,575 | COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1 |
135,417,576 | Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1 |
135,417,700 | O=C(NC1CCCCC1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1 |
135,417,701 | O=C(NC1CCCCC1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCC1 |
135,417,703 | O=C(NCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1 |
135,418,083 | O=c1[nH]c2c(cc1CNCCN1CCOCC1)c(-c1cccc(F)c1)nn2-c1ccccc1 |
135,419,184 | N/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N |
135,419,190 | CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O |
135,420,354 | O=C(O)CCc1nn2cc(-c3ccccc3)nc2[nH]c1=O |
135,420,886 | CCOC(=O)c1c(C)oc2c1c(/C=N/c1ccccn1)c(O)c1ccccc12 |
135,426,534 | Cc1nn2c(-c3ccccc3)c(-c3ccccc3)nc2[nH]c1=O |
135,426,627 | NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1 |
135,426,866 | Oc1ccc2cccnc2c1 |
135,428,360 | COc1ccc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)cc1OC |
135,431,127 | O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2 |
135,432,322 | CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O |
135,435,182 | O=c1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)nc12 |
135,435,887 | Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/C3=C(O)CC(C)(C)CC3=O)cc2)n1 |
135,435,888 | CCCCOc1[nH]c2nc(-c3ccco3)n(Cc3ccco3)c(=N)c2c1C#N |
135,435,904 | CCOc1ccc(S(=O)(=O)N(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 |
135,435,935 | Cc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1 |
135,436,023 | CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1 |
135,442,372 | O=c1[nH]c(-c2ccccc2O)nc2c1CCCC2 |
135,446,488 | CSc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2 |
135,447,540 | COc1ccc2nc(/N=C(\N)NC(=O)C(C)(C)C)nc(C)c2c1 |
135,447,887 | CC(=O)Nc1nc2ncc(C=O)nc2c(=O)[nH]1 |
135,448,142 | CCSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C(C(=O)OC(C)C)=C(C)N2 |
135,448,818 | O=c1[nH]c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc12 |
135,448,851 | C/C(O)=C\c1nc(=O)c2c(C)cc(C)nc2n1-c1ccccc1 |
135,448,857 | COc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1 |
135,448,868 | NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 |
135,449,489 | COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1 |
135,449,503 | Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12 |
135,449,511 | COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1 |
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