CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,237,213 | CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O |
3,237,218 | COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1 |
3,237,239 | COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c(OC)c1 |
3,237,242 | O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2 |
3,237,267 | O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1 |
3,237,295 | CCN(CC)CCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(OC)c1 |
3,237,302 | FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1 |
3,237,311 | CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12 |
3,237,332 | CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1 |
3,237,367 | CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O |
3,237,368 | CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1 |
3,237,391 | CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C |
3,237,397 | CCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12 |
3,237,399 | Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12 |
3,237,408 | O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1 |
3,237,415 | O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCC1 |
3,237,416 | COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1 |
3,237,437 | O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 |
3,237,462 | COc1ccc2cc3cc(C(=O)Nc4ccccc4N4CCN(C)CC4)oc3nc2c1 |
3,237,479 | COc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1 |
3,237,492 | COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1 |
3,237,502 | Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)C(=O)CCC1 |
3,237,509 | CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1 |
3,237,518 | CCN(CC)c1nc2cc(OC)ccc2cc1C#N |
3,237,525 | COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1 |
3,237,531 | O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12 |
3,237,535 | CCOC(=O)c1oc2ccccc2c1NC(=O)COc1cccc(OC)c1 |
3,237,551 | COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1 |
3,237,558 | O=c1oc2ccccc2cc1-c1nc2ccccc2o1 |
3,237,559 | O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
3,237,571 | N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1 |
3,237,580 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1 |
3,237,585 | O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2 |
3,237,599 | O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1 |
3,237,605 | CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1 |
3,237,608 | Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)o1 |
3,237,613 | Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O |
3,237,626 | O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4 |
3,237,658 | Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1 |
3,237,660 | N#Cc1nn(-c2ccccc2)nc1N1CCCCC1 |
3,237,670 | CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O |
3,237,676 | N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccsc1 |
3,237,678 | CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3ccc(OC)cc3OC)c(C)c2c1 |
3,237,688 | CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F |
3,237,692 | O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 |
3,237,701 | COCCn1cc(C(=O)NCCCN2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O |
3,237,723 | COc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 |
3,237,743 | COc1ccc(NC(C)=O)cc1NC(=O)CCn1c(=O)sc2ccccc21 |
3,237,751 | Cc1ccc(CNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)o1 |
3,237,758 | O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2 |
3,237,764 | CC1CCCN(c2nc3ccsc3c(=O)s2)C1 |
3,237,771 | COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC |
3,237,786 | Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12 |
3,237,794 | COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC |
3,237,796 | Cc1csc2ncc(C(=O)Nc3ccon3)c(=O)n12 |
3,237,798 | CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12 |
3,237,799 | COc1cccc2sc(Nc3nnc(-c4cccs4)o3)nc12 |
3,237,810 | COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O |
3,237,815 | CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1 |
3,237,817 | CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O |
3,237,826 | CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O |
3,237,828 | CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N |
3,237,841 | CCOC(=O)N1CCC(Nc2nc3ccccc3n3nnnc23)CC1 |
3,237,845 | O=C(NCCCN1CCOCC1)c1cc2c(=O)[nH]c3ccccc3c2s1 |
3,237,856 | COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC |
3,237,865 | CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1 |
3,237,877 | CC(=O)c1cc2cc(O)ccc2o1 |
3,237,879 | COc1ccc2cc(C#N)c(NC(C)C)nc2c1 |
3,237,885 | CCCCOn1c(C)c(C(=O)OCC)c2c3nonc3ccc21 |
3,237,886 | CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O |
3,237,927 | Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12 |
3,237,939 | COc1ccc(C)cc1NC(=O)c1cc2cc3ccc(C)cc3nc2o1 |
3,238,000 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1 |
3,238,008 | CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1 |
3,238,011 | Cn1c(C(=O)NCCCN2CCCC2=O)cc2c(=O)n3ccccc3nc21 |
3,238,018 | Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)c1 |
3,238,021 | COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1 |
3,238,028 | CCOC(=O)c1s/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n(C)c1C |
3,238,048 | CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1 |
3,238,061 | COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1 |
3,238,088 | O=C(O)CCCCCNc1nc(=S)[nH]c2ccccc12 |
3,238,100 | CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1 |
3,238,140 | O=C(Nc1cccnc1)c1coc(=O)c2ccccc12 |
3,238,142 | CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1 |
3,238,147 | O=C(NCc1ccco1)c1cc2c(s1)CSC2 |
3,238,149 | CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1 |
3,238,161 | CCn1cc(CNC(=O)CCc2ccc(OC)cc2)cn1 |
3,238,164 | O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1 |
3,238,189 | CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1 |
3,238,190 | COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl |
3,238,238 | Cn1c(C(=O)O)c(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 |
3,238,251 | CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O |
3,238,263 | O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1 |
3,238,269 | Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1 |
3,238,290 | CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 |
3,238,303 | CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O |
3,238,304 | CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O |
3,238,329 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(C)=O |
3,238,331 | CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1 |
3,238,339 | COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O |
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