CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
657,433 | COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C |
657,441 | CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
657,443 | Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1 |
657,445 | N#Cc1c(NCCN)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 |
657,448 | CCC(=O)Nn1c(C)nnc1C |
657,454 | Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 |
657,458 | CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2 |
657,464 | N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1ccccn1 |
657,473 | C/C(NCCCN(C)C)=C(/C#N)C(N)=O |
657,485 | CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1 |
657,486 | CCOC(=O)C1C(C#N)=C(N)OC(C)=C1c1ccncc1 |
657,489 | OCCOCCn1c2ccccc2c2ccccc21 |
657,500 | CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C |
657,504 | CNC(=O)c1cc2c(ccc3ccccc32)oc1=N |
657,529 | Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 |
657,530 | CCN(CC)CCN/C(C)=C(\C#N)C(N)=O |
657,538 | O[C@@H]1C2CCCC1[C@]1(O)CCCCC1C2 |
657,543 | CC12CCCCC1N(O)CN2O |
657,555 | C=CC(O)Cc1c(C)n[nH]c1C |
657,557 | COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC |
657,558 | CC(=O)C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N |
657,571 | C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2 |
657,576 | CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@H]2C1 |
657,577 | COc1nccc(Nc2ccccc2)c1C#N |
657,579 | COc1ccc(/C=N/CCCN2CCOCC2)cc1 |
657,582 | COC(=O)c1c(N)c(C#N)c2n1CCCCC2 |
657,584 | CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 |
657,585 | Cc1nc(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2 |
657,586 | N#Cc1c(N2CCCCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2 |
657,590 | Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
657,591 | CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1 |
657,596 | [O-][n+]1onc2c1C(N1CCOCC1)CCC2N1CCOCC1 |
657,598 | Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1 |
657,603 | CCOC(=O)C1=C(N)c2ccccc2CC1C(C)C |
657,610 | CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 |
657,615 | CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O |
657,650 | N#Cc1c(N2CCOCC2)nc(N2CCCCC2)c2c1CCN(C1CCCCC1)C2 |
657,654 | CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(Cc3ccccc3)c2CO1 |
657,656 | Cn1c(NCCN2CCCCC2)cc(=O)n(C)c1=O |
657,659 | COn1c(C)c(C(C)=O)c2c3nonc3ccc21 |
657,660 | Nc1ccccc1C(=O)OCCOc1ccccc1 |
657,661 | Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3 |
657,663 | N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 |
657,666 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1 |
657,673 | COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1 |
657,675 | O=C1CCCc2c1nc(-c1ccco1)n2O |
657,678 | CCOC(=O)c1c(C)cccc1OCC(N)=O |
657,684 | CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1 |
657,691 | CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1 |
657,704 | CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1 |
657,712 | CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1 |
657,717 | CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1 |
657,720 | Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2 |
657,740 | C/C(NCCCn1ccnc1)=C(\C#N)C(N)=O |
657,742 | Cc1cc2c3nonc3ccc2n1C |
657,744 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1 |
657,769 | O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2 |
657,773 | Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2 |
657,782 | Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2 |
657,785 | CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
657,801 | CCCCOC(=O)n1c(=O)oc2ccccc21 |
657,803 | Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1 |
657,820 | CCN(CC)c1nc(C)c2c(c1C#N)CC(C)(C)OC2 |
657,822 | N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2 |
657,849 | Cn1c(=O)[nH]c2cc(Cl)cnc21 |
657,862 | CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1 |
657,871 | COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2 |
657,873 | O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21 |
657,881 | CCOC(=O)c1c(C)[nH]sc1=S |
657,884 | CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2 |
657,896 | CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12 |
657,909 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1 |
657,926 | CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2 |
657,927 | C=CCc1c(C)[nH]c(=S)c(C#N)c1C |
657,928 | COc1ccc2oc(=O)c(-c3nc(C)cs3)cc2c1 |
657,930 | CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N |
657,941 | CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1 |
657,947 | C=CCn1c(=S)[nH]c2ccccc2c1=O |
657,949 | C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N |
657,953 | CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1 |
657,957 | CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1 |
657,968 | Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3 |
657,980 | CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C21CCCCC1 |
657,981 | CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1 |
657,985 | CCOC(=O)C(C)Sc1nc(-c2cccs2)ccc1C#N |
657,988 | CSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1 |
657,991 | CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21 |
657,994 | CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1 |
658,006 | CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1 |
658,018 | CCc1cc2c(=O)c(-c3cscn3)coc2c(CN(C)C)c1O |
658,021 | CSC1=NP(=S)(SC)N(C)c2nc3n(c21)CCC3 |
658,022 | O=C(O)COc1ccc2nsnc2c1Cl |
658,034 | CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N |
658,037 | CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1 |
658,069 | CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3 |
658,074 | Cc1sccc1C1C(C#N)=C(N)SC(N)=C1C#N |
658,078 | NS(=O)(=O)c1ccc(-c2ccc(/C=N/C3CCS(=O)(=O)C3)o2)cc1 |
658,085 | N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1 |
658,088 | CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3C1CC2 |
658,092 | CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3 |
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