CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
658,700 | CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccoc3)c2CO1 |
658,709 | N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1 |
658,710 | CN(C)/C=C1\C(=O)c2ccc(N(C)C)nc2CC1c1ccccc1 |
658,718 | C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2 |
658,720 | COc1cccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)c1OC |
658,722 | CC1(C)N([O-])C(c2ccccc2)=C[N+](=O)C1(C)C |
658,733 | CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C |
658,734 | c1ccc2c(c1)CCN(c1ncnc3c1[nH]c1ccccc13)C2 |
658,736 | COc1cc2c(cc1OC)CN(C(=O)NS(=O)(=O)c1ccc(C)cc1)CC2 |
658,750 | O=C(OCCCC(=O)N1CCOCC1)c1ccccc1 |
658,752 | Clc1ccc2nc3ccccn3c2c1 |
658,776 | Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12 |
658,779 | C=CCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 |
658,787 | Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1 |
658,791 | CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 |
658,792 | O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3 |
658,794 | COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC |
658,795 | COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC |
658,797 | CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21 |
658,805 | COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CC(C)(C)N(C)C3 |
658,811 | CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C |
658,813 | CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O |
658,816 | CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21 |
658,821 | CC/C(=N\CCOc1ccc(Cl)cc1)c1c(O)n(C)c(=O)n(C)c1=O |
658,832 | C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S |
658,843 | O=C(CCC(=O)CCN1CCCCC1)CCN1CCCCC1 |
658,849 | C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21 |
658,850 | Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1 |
658,851 | Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1 |
658,861 | CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21 |
658,867 | C/C(=N\c1cccc(O)c1)c1sc2ccccc2c1O |
658,869 | Oc1c(/C=N/Cc2ccncc2)sc2ccccc12 |
658,872 | CC1(C)Cc2c(sc3c4nnnn4c4nnnn4c23)CO1 |
658,878 | Cc1cc(NCCN2CCCCC2)n2c(nc3ccccc32)c1C#N |
658,897 | Oc1c(/C=N/c2cccnc2)sc2ccccc12 |
658,899 | Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C |
658,900 | O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1 |
658,909 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2 |
658,913 | Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1 |
658,916 | Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 |
658,917 | CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 |
658,919 | CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1 |
658,921 | N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12 |
658,936 | CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1 |
658,939 | COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1 |
658,947 | COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 |
658,958 | O=c1c2c3c(sc2n2cnnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3 |
658,968 | CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1 |
658,975 | CCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2 |
658,989 | COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1 |
658,994 | CC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2 |
658,999 | CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 |
659,001 | Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1 |
659,035 | CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21 |
659,052 | C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1 |
659,053 | N#Cc1c(-c2ccco2)cc(C2CC2)nc1N |
659,060 | CCCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2 |
659,067 | COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1 |
659,069 | Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1 |
659,072 | COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC |
659,075 | Cc1cc(=O)oc(C)c1C(=O)NCC(C)C |
659,087 | Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F |
659,088 | C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 |
659,089 | C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21 |
659,090 | Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1 |
659,097 | Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1 |
659,113 | Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O |
659,124 | CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21 |
659,126 | Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 |
659,127 | C/C(=N\CCO)c1c(O)n(C)c(=O)n(C)c1=O |
659,135 | CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 |
659,167 | CC1=[N+]([O-])C(C)(C)C(C)N(O)C1=O |
659,170 | CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2 |
659,180 | CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1 |
659,191 | O=C(c1cccs1)c1ccc(-c2cccs2)s1 |
659,194 | COC(=O)c1ccc(=O)n(Cc2ccco2)c1 |
659,209 | Cc1cc2c(c(N)n1)c(=O)oc1ccccc12 |
659,213 | O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21 |
659,226 | CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3 |
659,227 | CCOC(=O)CSc1nc2ccccc2c(=O)n1C |
659,228 | CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21 |
659,229 | Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1 |
659,270 | CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N |
659,276 | CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C |
659,281 | FC(F)(F)C12CC(c3ccccc3)=NCCN1CCN2 |
659,284 | CCC(=O)N1Cc2ccccc2-c2ccccc2C1=O |
659,293 | Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccco1 |
659,294 | CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1 |
659,299 | CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N |
659,303 | CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N |
659,306 | CCN(CC)CCNc1ncnc2c1[nH]c1ccc(OC)cc12 |
659,309 | CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21 |
659,315 | CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1 |
659,317 | CCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 |
659,324 | C=C1c2cc(OC)ccc2NC(=O)N1CC |
659,325 | CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 |
659,329 | O=C(c1ccc(=O)oc1)N1CCOCC1 |
659,333 | CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1 |
659,334 | Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C |
659,342 | COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1 |
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