CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,241,117 | CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCN(C)CC4)n3)c(=O)oc12 |
3,241,144 | CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1 |
3,241,148 | CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2O1 |
3,241,165 | COc1ccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC |
3,241,193 | COc1ccc2cc3cc(C(=O)Nc4ccc5c(c4)OCCO5)oc3nc2c1 |
3,241,204 | CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O |
3,241,206 | CCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1 |
3,241,214 | CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCOC)c(=O)[nH]c3c2)CC1 |
3,241,215 | Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21 |
3,241,246 | O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1 |
3,241,299 | CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1 |
3,241,305 | CCN1C(=O)c2cccc3c(NC(=O)c4ccc5c(c4)OCCO5)ccc1c23 |
3,241,312 | CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1 |
3,241,318 | Cn1c2ccccc2c2c(C(=O)NCC3CCCO3)cn(C3CCCC3)c(=O)c21 |
3,241,330 | CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N |
3,241,332 | CCN(CC)S(=O)(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1 |
3,241,343 | O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCCC1 |
3,241,349 | Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)n(C)c3nc12 |
3,241,367 | O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1 |
3,241,379 | CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1 |
3,241,420 | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)on3)no2)c1 |
3,241,422 | c1ccc(CC2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1 |
3,241,443 | CCCCN(CC)CCCNC(=O)CC1Nc2ccccc2NC1=O |
3,241,486 | COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1 |
3,241,487 | Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12 |
3,241,495 | CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1 |
3,241,497 | CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 |
3,241,509 | Cc1c(NC(=O)c2cc(-c3cccs3)on2)c(=O)n(-c2ccccc2)n1C |
3,241,537 | CCc1nc2ccccc2c(=O)n1CCCCn1c(CC)nc2ccccc2c1=O |
3,241,556 | O=c1c2cc(Cl)ccc2nc2ccc(N3CCCC3)nn12 |
3,241,568 | Cc1cc2c(c(=O)o1)C1(C(=O)N(CC(=O)O)c3ccccc31)C(C#N)=C(N)O2 |
3,241,584 | FC(F)(F)c1cc(-c2cccs2)nc(NCc2ccco2)n1 |
3,241,585 | CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1 |
3,241,586 | Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21 |
3,241,608 | Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1 |
3,241,613 | COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(OC)c(OC)c3)noc1-2 |
3,241,618 | COc1ccc(C2C(C(=O)NCCN3CCOCC3)c3ccccc3C(=O)N2C)cc1OC |
3,241,634 | CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N12 |
3,241,637 | FC(F)(F)c1cc(-c2ccco2)nc(-n2cnc3ccccc32)n1 |
3,241,647 | CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21 |
3,241,648 | O=C(NCCN1CCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 |
3,241,738 | O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(Br)o1 |
3,241,741 | Cc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1 |
3,241,755 | COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)c1 |
3,241,760 | Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1 |
3,241,763 | CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCCc4ccccc43)ccc2O1 |
3,241,765 | O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1 |
3,241,781 | CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1 |
3,241,783 | Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 |
3,241,784 | CCCn1nnc2sc3c(c2c1=O)CCC(C)C3 |
3,241,788 | CC(=O)N1CCCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 |
3,241,801 | C=CCn1c(NC(=O)c2ccc(C)cc2)c(C#N)sc1=N |
3,241,814 | Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21 |
3,241,819 | CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1 |
3,241,830 | Cc1ccc2cccc(O)c2[n+]1[O-] |
3,241,834 | COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC |
3,241,836 | Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 |
3,241,864 | COC(=O)C1=C(NC(=O)c2cccc(OC)c2)CCS1 |
3,241,866 | O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccn1 |
3,241,878 | CCOc1ccc(-c2nnc3ccc(SC)nn23)cc1 |
3,241,916 | CC(C)N1C(=O)CCC1C(=O)NCCc1ccccc1 |
3,241,917 | Cc1ccc(C)c(-n2c(N)c(C(N)=O)sc2=S)c1 |
3,241,931 | COc1ccc2oc(=O)c(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)cc2c1 |
3,241,943 | CCC(C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1 |
3,241,971 | Cc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1 |
3,241,993 | N#CCSC1=Nc2ccccc2C2=NC(CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12 |
3,241,997 | Cn1cc(C(=O)NCCN2CCN(c3ccccc3F)CC2)c2c3ccccc3n(C)c2c1=O |
3,241,999 | CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O |
3,242,000 | CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCOCC3)c(=O)c2c1 |
3,242,011 | COc1cccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1 |
3,242,014 | COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)c1 |
3,242,025 | O=C(c1c[nH]c(=O)n(-c2ccccc2)c1=O)N1CCc2ccccc21 |
3,242,037 | COCCn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O |
3,242,042 | O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1 |
3,242,045 | COc1ccc(NC(=O)C2CC(c3ccc(OC)c(OC)c3)=NO2)cc1OC |
3,242,055 | COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1 |
3,242,061 | NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1 |
3,242,085 | CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2)CC1c1ccco1 |
3,242,092 | COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1 |
3,242,113 | CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1 |
3,242,127 | O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21 |
3,242,134 | CCC1=C/C(=C/N(C)c2ccccc2)C(=O)S1 |
3,242,135 | COc1ccc(CNC(=O)c2noc3c2CCCC3)cc1 |
3,242,203 | CCOC(=O)CCn1c2nc(C)cc(C)c2c(=O)n1-c1ccccc1 |
3,242,207 | Cc1cc(=O)c2c(O)c(O)ccc2o1 |
3,242,222 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 |
3,242,248 | Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)cc1 |
3,242,264 | COc1ccccc1CN1C(=O)C2CC=CCC2C1=O |
3,242,287 | CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)CC1 |
3,242,290 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1 |
3,242,292 | CC(C)OC(=O)c1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(C(=O)OC(C)C)c1 |
3,242,303 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1 |
3,242,306 | O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccco1 |
3,242,340 | CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)CC1 |
3,242,345 | COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1 |
3,242,351 | CC1(C)CC(=O)c2cc(OCC(=O)NCCCN3CCN(c4ccccc4F)CC3)ccc2O1 |
3,242,371 | COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1 |
3,242,387 | COc1ccc(N(C)C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1 |
3,242,408 | Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c3c4ccccc4n(C)c3c2=O)cc1 |
3,242,413 | Cc1cc(N2CCC3(CC2)OCCO3)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 |
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