CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
655,416 | O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1 |
655,421 | CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC |
655,430 | CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N |
655,431 | CSC1=C(C#N)C(c2ccccc2Cl)C2=C(CCCC2=O)N1 |
655,434 | COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1 |
655,442 | Cc1ccc2nc3c(cc(C#N)c(=N)n3CC3CCCO3)c(=O)n2c1 |
655,444 | COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21 |
655,456 | Cn1c(Nn2cnnc2)nc2ccccc21 |
655,484 | CCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1 |
655,490 | COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1 |
655,498 | CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1 |
655,502 | CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1 |
655,504 | CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(Cl)ccc3Cl)C2C1 |
655,528 | CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1 |
655,559 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(Cc2ccccc2)CC1 |
655,565 | CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1 |
655,586 | Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1 |
655,600 | Cc1nc2ccc(NC(=O)N3CCSCC3)cc2nc1C |
655,608 | COCCNC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N |
655,614 | Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 |
655,625 | Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12 |
655,631 | CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1 |
655,652 | COc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1 |
655,682 | COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 |
655,683 | O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3 |
655,684 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(Cl)c3Cl)C2C1 |
655,704 | CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1 |
655,712 | O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1 |
655,744 | COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1 |
655,762 | COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N |
655,777 | Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2c1 |
655,801 | CCOc1ccc2[nH]c(=O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1 |
655,802 | CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N |
655,805 | O=C(NC1CCCCC1)C1CCN(c2cnccn2)CC1 |
655,811 | COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1 |
655,813 | COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1OC |
655,822 | Cc1ccc(F)cc1NC(=O)C1CCN(c2cnccn2)CC1 |
655,823 | Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1 |
655,825 | COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 |
655,835 | CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 |
655,854 | CC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 |
655,855 | O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 |
655,859 | COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC |
655,873 | O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1 |
655,890 | CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1 |
655,893 | Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1 |
655,897 | Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)c(=O)[nH]c2c1 |
655,898 | COc1ccc(OCC(O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1 |
655,902 | COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O |
655,908 | O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3 |
655,912 | Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1 |
655,949 | O=C(Nc1ccccc1F)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 |
655,976 | Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1 |
655,983 | COCCNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12 |
655,988 | CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1 |
655,989 | O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1 |
655,992 | CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O |
656,020 | COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1 |
656,052 | Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1 |
656,056 | O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1 |
656,063 | CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N |
656,076 | CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12 |
656,090 | Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1 |
656,095 | COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 |
656,096 | CCCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O |
656,120 | CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N |
656,126 | CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C |
656,128 | CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1 |
656,134 | O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1 |
656,135 | O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3 |
656,137 | COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 |
656,152 | Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1 |
656,157 | O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1 |
656,158 | Cn1c(-c2ccc3nc(N)sc3c2)nc2cc(N)ccc21 |
656,164 | Nn1c(COc2ccccc2)nnc1SCC(=O)O |
656,199 | Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2 |
656,211 | CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C |
656,244 | CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O |
656,251 | O=C1NC(c2ccco2)Nc2ccccc21 |
656,258 | COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1 |
656,269 | Cc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1 |
656,277 | Cc1nc(Nc2nc(=O)c3ccccc3n2C)nc2c(C)cccc12 |
656,280 | CCOC(=O)c1cnc2ccccc2c1NCCO |
656,283 | CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1 |
656,296 | Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCN4CCOCC4)c3nc12 |
656,301 | COc1ccc(Cn2nnnc2C(c2ccccc2OC)N2CCC(C(N)=O)CC2)cc1 |
656,313 | O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1 |
656,318 | N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 |
656,324 | CNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1 |
656,328 | NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N |
656,353 | CC1CCC(NC(=O)C2CCN(c3cnccn3)CC2)CC1 |
656,359 | Cc1cc(-c2nc3ncccc3o2)ccc1N |
656,360 | Cc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)no1 |
656,363 | COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O |
656,364 | COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O |
656,367 | COc1cccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c1 |
656,379 | CCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1 |
656,385 | COC(=O)CSc1nc2cc(OC)ccc2cc1C#N |
657,423 | CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N |
657,432 | CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1 |
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