CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
750,944 | CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N |
750,947 | N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N |
751,203 | COc1ccc(-c2onc3ccc(Cl)cc23)cc1OC |
751,746 | COc1cc(/C=C/C2=NC(=O)C(C)(C)O2)ccc1O |
752,004 | O=C(Nc1ccc2c(c1)OCO2)N1CCOCC1 |
752,006 | O=C(Nc1ccc(Nc2ccccc2)cc1)N1CCOCC1 |
752,128 | CCn1c2c(c3ccc(OC)cc31)CCCC2=O |
752,288 | Cc1ccc2nc(SCC(=O)O)nc(C)c2c1 |
752,384 | O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O |
752,522 | COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F |
752,989 | CCOC(=O)/C=C1\CC(=O)Nc2cc(C)c(C)cc2N1 |
753,711 | Cc1ccnn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12 |
753,814 | O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 |
754,209 | COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC |
754,321 | N#Cc1c(N)nc2c(c1-c1ccco1)CCCCC2 |
754,503 | COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1 |
755,117 | CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21 |
755,463 | Cc1ccc2[nH]c3c(c2c1)CCC3=O |
755,720 | CN1C(=O)N(C)C2CC1N(C)C(=O)N2C |
756,377 | CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12 |
756,391 | Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1 |
756,407 | O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1 |
756,536 | FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1 |
756,537 | FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1 |
756,560 | FC(F)(F)c1cc(-c2cccs2)nc(N2CCOCC2)n1 |
756,954 | CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1 |
757,267 | Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3 |
757,425 | COc1ccc2c(c1)c1c(n2C(C)=O)C(OC(C)=O)=NCC1 |
757,575 | COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 |
758,229 | CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccnc1 |
759,564 | Cc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 |
760,021 | Cc1cc2c(C)cc(=O)oc2c2c1NCCC2 |
762,378 | N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1 |
762,544 | Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1 |
763,006 | O=C(Nc1cnc2ccccn2c1=O)c1ccc(F)cc1 |
763,448 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1 |
764,475 | O=c1c2ccccc2nc2n1CCCCN2 |
767,317 | COc1cccc2cc(-c3cn4cccc(C)c4n3)c(=O)oc12 |
768,318 | Cc1ccccc1NC(=O)c1ccccc1O |
768,661 | CCn1c2c(c3cc(C(=O)O)ccc31)CCCC2=O |
768,857 | COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2F)c1 |
769,614 | CN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1 |
771,929 | COC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1 |
772,871 | Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12 |
773,424 | O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2 |
776,673 | CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1 |
776,754 | COc1cc2ccccc2cc1C(=O)Nc1cccnc1 |
776,847 | O=C(O)CCC(=O)Nc1ccc(N2CCCCCC2)cc1 |
780,681 | CCCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21 |
783,060 | C/C=C(\C)CN1CCc2cc(OC)c(OC)cc2C1 |
784,132 | Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1 |
784,284 | CC1CCC(N2CCN(c3ncccn3)CC2)CC1 |
786,564 | Cc1sc2nc(-c3ccco3)oc(=O)c2c1C |
787,437 | N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2 |
787,516 | CC(C)OC(=O)CCc1nc2ccccc2[nH]c1=O |
790,432 | O=C(NC1CCCCCCC1)c1ccco1 |
790,463 | CC1(C)Cc2nc3n[nH]c(N)c3cc2CO1 |
799,552 | c1ccn2c(c1)nc1c2nc2ccccn21 |
800,429 | CC1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1 |
804,064 | NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 |
807,561 | Cc1cc(-c2ccccc2)nc2cc(C(N)=O)nn12 |
807,628 | CCN(C(=O)c1c(-c2ccccc2)noc1C)c1ccccc1 |
807,848 | CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2 |
808,421 | CCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21 |
818,205 | N#CC1=C2C=CC=CN2CC1=O |
818,375 | Cc1ccc(C)c(-c2nc3ccc(N)cc3[nH]2)c1 |
825,579 | CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N |
827,818 | O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12 |
828,646 | O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1 |
829,587 | O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1 |
829,764 | CCN(CC)c1ccc2oc(=O)c(C)nc2c1 |
829,832 | CN1CCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1 |
829,845 | CN(C)S(=O)(=O)c1ccc(N2CCOCC2)nc1 |
830,797 | CC1=C(C(=O)OC(C)C)C(C)C(C(=O)OC(C)C)=C(C)N1 |
832,838 | O=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21 |
833,950 | CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 |
838,333 | CCOC(=O)c1sc(-c2ccccc2)cc1N |
838,737 | O=C(Cc1ccccc1)Nc1nnc(-c2cccs2)s1 |
841,544 | Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1 |
842,004 | CC(=O)c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2 |
843,236 | Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O |
843,507 | CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 |
845,429 | N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1 |
845,766 | Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12 |
847,895 | COc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C(C)C |
848,348 | O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1 |
848,420 | Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C)n2)cc1 |
848,463 | COC(=O)c1ccc2ccn(CC(=O)NC(C)C)c2c1 |
850,123 | COc1cc(S(=O)(=O)N(C)C)ccc1F |
850,128 | CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F |
851,301 | CN(C)C(=O)CSc1cccc2cccnc12 |
851,527 | O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1 |
851,623 | Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1 |
853,427 | CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1 |
854,265 | O=C1c2cccc3cccc(c23)C(=O)N1c1cccnc1 |
854,516 | CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1 |
854,591 | CCOC(=O)c1ccc(CC(=O)c2oc3cc(O)ccc3c2C)o1 |
854,635 | c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1 |
854,732 | Cc1coc2cc3oc(=O)c4c(c3cc12)CCC4 |
856,009 | Oc1cc2ccccc2cc1-c1n[nH]c(=S)o1 |
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