CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
649,622 | CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 |
649,624 | CCn1c(=N)c(C(N)=O)cc2c(=O)n3cccc(C)c3nc21 |
649,646 | O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccncc3)nc2c1 |
649,672 | CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1 |
649,680 | COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1 |
649,681 | COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=O)NCc3ccccc3)cc2c1 |
649,691 | CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 |
649,697 | Cc1cccc2cc3c(N)c(C#N)sc3nc12 |
649,709 | COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)cc1 |
649,722 | O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1 |
649,726 | CCOc1cc(-c2nc3cc(C)ccn3c2NCC2CCCO2)ccc1O |
649,727 | O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3 |
649,748 | Cc1ccc(-c2nnn(CC(=O)NCC3COCCO3)n2)o1 |
649,765 | CCOc1ccc2nc(SCC#N)c(C#N)cc2c1 |
649,775 | N#CCCn1c2ccccc2c2nc3ccccc3nc21 |
649,782 | CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1 |
649,783 | O=C1NC(c2ccncc2)Nc2ccccc21 |
649,785 | COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1 |
649,789 | CCOc1ccccc1C1C(C(=O)OC)=CN(C)C=C1C(=O)OC |
649,795 | CCCc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1 |
649,805 | COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 |
649,862 | CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 |
649,866 | COC(=O)Cn1c(=O)cnc2ccccc21 |
649,869 | COC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C |
649,893 | Cc1ccc(C(=O)COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1C |
649,900 | COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1 |
649,906 | N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2 |
649,915 | Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1 |
649,918 | COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(=O)[nH]c2cc1OC |
649,961 | C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12 |
649,963 | COc1ccc2nc(N3CCCC3)c(C#N)cc2c1 |
649,971 | CNc1nnc(-c2ccncc2)s1 |
649,978 | COc1ccccc1-c1c(C)c(C)nc(N)c1C#N |
649,996 | CCN(CC)c1ccc2cc(C(=O)Nc3ccc(-n4cnnn4)c(OC)c3)c(=O)oc2c1 |
650,010 | Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1 |
650,016 | COc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1 |
650,028 | CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 |
650,040 | COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1 |
650,048 | Cc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1 |
650,076 | Cc1cc(-c2ccccc2)nc2cc(C(=O)NCCCn3ccnc3)nn12 |
650,077 | N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3 |
650,092 | CCC(c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1 |
650,124 | Cc1cc(C)c2[nH]c(=O)c(CN(CC3CCCO3)C(=O)C3CCCO3)cc2c1 |
650,197 | COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 |
650,199 | COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1 |
650,201 | CS(=O)(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 |
650,218 | Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1 |
650,225 | CCCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N |
650,260 | O=c1[nH]c2cc(Cl)cc(Cl)c2[nH]c1=O |
650,268 | CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCCC1 |
650,277 | CC1(C)NC(=O)N(CC(O)CN2CCCCC2)C1=O |
650,321 | c1ccc(-c2nc3nonc3c3nc4ccccc4n23)cc1 |
650,323 | CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 |
650,344 | COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C |
650,372 | O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1 |
650,383 | COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 |
650,393 | O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21 |
650,405 | COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N |
650,408 | Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccs1 |
650,431 | CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccc(OC)cc1 |
650,437 | COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O |
650,445 | COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1 |
650,462 | Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2 |
650,479 | CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N |
650,481 | CCC(c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 |
650,484 | CC(C)C(c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 |
650,489 | Cc1ccc(S(=O)(=O)N2CCCC(NC(=O)N3CCN(c4ccccc4)CC3)C2)cc1 |
650,493 | CCCC(C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N |
650,496 | Cc1oc(C)c(C(N)=O)c1C(N)=O |
650,512 | Cc1cccc(C)c1OCC(=O)Nc1ncn[nH]1 |
650,513 | Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1 |
650,517 | CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O |
650,521 | Cc1nn2c3ccccc3nc2c2ccccc12 |
650,550 | COc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1 |
650,554 | COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1 |
650,568 | c1csc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)c1 |
650,583 | Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1 |
650,600 | CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1 |
650,602 | CCOc1ccc2[nH]c(=O)c(CN(CCOC)C(=O)N3CCOCC3)cc2c1 |
650,605 | CCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1 |
650,610 | Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2c1C |
650,625 | O=C(O)c1cc(-c2ccncc2)nc2ccc(F)cc12 |
650,679 | Cc1ccc(-c2nsc3c(N4CCC(C(N)=O)CC4)ncnc23)cc1 |
650,689 | COc1ccccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 |
650,704 | CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)ccc3[nH]c2=O)c1 |
650,713 | COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C |
650,714 | COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 |
650,729 | CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(C)C |
650,739 | CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1 |
650,753 | Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1 |
650,765 | Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)o1 |
650,767 | CCN1C(=O)C2C(c3ccc(O)c(OC)c3)NC(C)(C(=O)OC)C2C1=O |
650,771 | CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cc(C)ccc1C |
650,809 | Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 |
650,811 | O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1 |
650,844 | COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 |
650,848 | Cc1cc(=O)n2c(-c3ccccc3C)n[nH]c2n1 |
650,856 | CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C |
650,870 | CC(C)n1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21 |
650,877 | CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N/CCOC)S3 |
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