CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
659,863 | COc1cccc(N2CCN(C(=O)c3ccc(=O)oc3)CC2C)c1 |
659,864 | COc1ccc2c(c1)n([O-])c(C)c(C(C)=O)[n+]2=O |
659,867 | CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 |
659,871 | C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1 |
659,872 | Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1 |
659,873 | Fc1ccc2[nH]c3c(N4CCN(C5CCCCC5)CC4)ncnc3c2c1 |
659,876 | CCC(NC(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F |
659,878 | COc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1 |
659,883 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCSCC1 |
659,886 | CCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2 |
659,887 | c1ccc2c(c1)[nH]c1c(N3CCC4(CC3)OCCO4)ncnc12 |
659,889 | N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12 |
659,892 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3ccccc3o2)c1 |
659,906 | N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12 |
659,909 | CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1 |
659,910 | Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1 |
659,912 | CN1CCc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C1 |
659,925 | CN1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1 |
659,937 | CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1 |
659,950 | CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1 |
659,974 | Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1 |
659,983 | C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 |
659,984 | CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1 |
659,985 | COc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1 |
659,986 | COC(=O)CCP(=O)(O)Cc1ccccc1CP(=O)(O)CCC(=O)OC |
659,994 | O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc2c(c1)OCO2 |
660,000 | CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O |
660,001 | CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 |
660,011 | Cc1cc(C)c(C#N)c(N2CCSCC2)n1 |
660,034 | C=CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21 |
660,044 | CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1 |
660,046 | C#CCOC(=O)c1ccccc1C(=O)OCC#C |
660,050 | CCOC(=O)c1sc(C)c2c(=O)n(CC)nnc12 |
660,055 | CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 |
660,058 | O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccco1 |
660,061 | COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1 |
660,065 | Nc1nc(N2CCOCC2)nc2ccccc12 |
660,074 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCC2(CC1)OCCO2 |
660,081 | COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N |
660,099 | CCOC(=O)CN/C(C)=C(/C#N)C(N)=O |
660,100 | CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1 |
660,105 | CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21 |
660,106 | COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1 |
660,107 | CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12 |
660,115 | CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3OCC)[C@H]2C1 |
660,120 | Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1 |
660,123 | CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21 |
660,132 | CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21 |
660,136 | COCCNc1cc(C)c(C#N)c2nc3ccccc3n12 |
660,152 | CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 |
660,153 | COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N |
660,154 | CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N |
660,155 | Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 |
660,156 | CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N |
660,157 | Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1 |
660,171 | CC1CCCC(C(=O)O)N1C(=O)CCSC(=O)c1ccccc1 |
660,178 | Cc1ccc2c(C(=O)CN3CCN(C4CCCCC4)CC3)c(C)[nH]c2c1 |
660,179 | COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1 |
660,180 | COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC |
660,183 | CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C |
660,197 | Cc1ccc(SCc2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1 |
660,202 | CN(C)/C=N/c1ncc2c3ccccc3n(CCN(C)C)c2c1C#N |
660,235 | CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N |
660,241 | N#Cc1cc2c(nc1SCc1cccnc1)CCC2 |
660,245 | CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21 |
660,248 | CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N |
660,249 | CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O |
660,252 | COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1 |
660,257 | COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
660,260 | Cc1nc2c(c(=O)n1Cc1ccco1)c1nc3ccccc3nc1n2Cc1ccccc1 |
660,262 | c1cnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1 |
660,263 | CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1 |
660,269 | COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC |
660,271 | Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1 |
660,272 | CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1 |
660,276 | CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nc(C)cc1C |
660,278 | C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1 |
660,281 | CC(C)Cc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
660,282 | N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12 |
660,283 | [N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O |
660,286 | C=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1 |
660,291 | CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 |
660,294 | Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1 |
660,299 | O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 |
660,301 | CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1 |
660,313 | CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1 |
660,332 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1 |
660,336 | CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1 |
660,337 | Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N |
660,357 | CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1 |
660,359 | COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2 |
660,363 | COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 |
660,364 | COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 |
660,368 | CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N |
660,374 | COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 |
660,377 | COCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C |
660,384 | C=C(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1 |
660,387 | CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C |
660,388 | CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N |
660,397 | CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)COC |
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