CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
667,142 | Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccccc3)ccc21 |
667,145 | COc1ccccc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1 |
667,147 | O=c1cc(Cn2ccnc2)c2cc3c(cc2o1)CCC3 |
667,155 | Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCCC43)C2=O)cc1 |
667,158 | Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1COCCN31 |
667,164 | COc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1 |
667,168 | CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCC(Cc4ccccc4)CC32)C1=O |
667,170 | Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1 |
667,172 | Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCN2CCOCC2)n(C)c1=O |
667,175 | Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1 |
667,176 | O=C(O)CCc1nc(-c2ccccc2Cl)no1 |
667,182 | N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1 |
667,199 | COc1ccccc1-c1c(NC(=O)c2ccco2)n(-c2ccccc2)nc(C)c1=O |
667,201 | Cc1c(C)c2ccc(OCc3ccc(C(=O)O)o3)c(C)c2oc1=O |
667,208 | COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 |
667,209 | COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1 |
667,211 | COc1ccc(-c2cc(=O)oc3cc(OCc4nn[nH]n4)ccc23)cc1 |
667,214 | COc1ccc(-c2oc3ncn(CCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1 |
667,235 | COc1cc2c(=O)nc3n(c2cc1OC)C(c1ccccc1)N=C(N)N3 |
667,239 | CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)N(C)C)cc12 |
667,254 | Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccn4)CC3)cc(C)nc21 |
667,260 | COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC |
667,266 | COc1cccc(C2NC(=O)c3ccccc3O2)c1OC |
667,283 | Cc1cc(C)c2c(n1)nn1c(NCCN3CCOCC3)cc(C)nc21 |
667,285 | COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1 |
667,290 | CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccc1 |
667,307 | Cc1occc1-c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1 |
667,310 | COc1cc(-c2nnc3sc(-c4cccnc4)nn23)cc(OC)c1OC |
667,325 | CCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O |
667,329 | O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1 |
667,338 | COc1cc2c(cc1OC)-c1cc(NC3CCCC3)nc(=O)n1CC2 |
667,350 | CCCCCCn1c(-c2ccco2)nc2oc3cc(OC)ccc3c(=O)c2c1=O |
667,352 | Clc1cccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)c1 |
667,371 | CN(c1nc2ccccc2n2c(-c3ccco3)nnc12)S(=O)(=O)c1ccccc1 |
667,379 | COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1OC |
667,388 | COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1 |
667,389 | Cn1c(=O)c2[nH]c(NCC3CCCO3)nc2n(-c2ccccc2)c1=O |
667,392 | COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12 |
667,394 | Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1 |
667,395 | O=S(=O)(c1ccc2c(c1)nc1n2CCC1)N1CCOCC1 |
667,396 | Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCN2CCOCC2)n(C)c1=O |
667,406 | COc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC |
667,408 | COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccs2)c1 |
667,601 | N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S |
667,645 | COc1cc(C=C(C#N)C#N)cc(O)c1O |
668,120 | N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N |
668,842 | O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl |
669,033 | COC(=O)c1ccc(C(=O)OC)c(NS(C)(=O)=O)c1 |
669,588 | O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 |
671,655 | COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1 |
672,297 | CC(=O)c1c(C)nc2ccccc2c1N |
672,442 | N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccc(Cl)cc1 |
673,338 | COc1ccc2nc(C)cc(N3CCOCC3)c2c1 |
673,469 | COc1c2c(nc3ccccc13)O[C@H]([C@@](C)(O)CO)C2 |
674,174 | COC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(OC)c1 |
675,181 | COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1 |
675,398 | Nc1cccc(NC(=O)c2cccs2)c1 |
676,292 | COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 |
676,294 | COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC |
676,308 | O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 |
677,487 | O=C1CCN2C=Nc3cccc4ccc1c2c34 |
678,368 | c1ccc2c(c1)nnn2-c1ncnc2sc3c(c12)CCCC3 |
678,451 | Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1 |
681,893 | COC(=O)c1ccccc1NC(=O)c1cccs1 |
682,606 | CC(=O)c1c(C)nc2nonc2c1N |
682,648 | O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12 |
682,797 | Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21 |
683,718 | CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N |
683,745 | CCOc1ccc2[nH]c(=O)c(=O)[nH]c2c1 |
686,110 | CC(=O)Nc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2 |
686,152 | O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12 |
686,788 | O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1 |
687,353 | CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CO1 |
687,466 | Nc1ccc(-c2nc3ccc(-c4nc5ccccc5o4)cc3[nH]2)cc1 |
687,986 | CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC |
688,042 | Brc1ccc([C@H]2CN3CCSC3=N2)cc1 |
688,057 | CC/C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 |
688,200 | CN(C)c1ccc(/C=C/c2ccncc2)cc1 |
688,483 | COc1ccccc1OC[C@H](O)COC(N)=O |
688,564 | CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 |
688,593 | COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](N)CC2 |
688,844 | COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC |
690,514 | COc1ccc(CNC(=O)c2cccc(N(C)C)c2)cc1 |
691,868 | CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1 |
692,331 | O=C(O)c1cccc(N2C(=O)CCC2=O)c1 |
692,942 | O=c1oc(-c2ccccc2)nc2c1cnn2-c1ccccc1 |
694,417 | CCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12 |
694,622 | COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC |
695,106 | CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1 |
695,286 | CCOC(=O)CSc1nc(C)c2cc(OC)ccc2n1 |
695,392 | COc1cc(NC(=O)c2ccc3c(c2)OCO3)c2ncccc2c1 |
696,879 | Cc1oc2ccccc2c1-c1cn2c(n1)SCC2 |
697,318 | CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21 |
697,640 | O=C(O)c1cc(-c2ccco2)nc2ccccc12 |
697,699 | Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1 |
699,222 | CN(C)c1ccnc2sc3c(=O)n(-c4ccccc4)cnc3c12 |
699,975 | COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC |
700,004 | COC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1 |
700,876 | Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3 |
701,067 | O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21 |
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