CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,877,134 | COc1cccc2c3c(c(C)nc12)CC(C)O3 |
2,881,968 | OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1 |
2,893,257 | CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1 |
2,893,866 | O=C(c1ccco1)N1CCCC(c2ccccc2)C1 |
2,894,647 | O=C(O)C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 |
2,896,870 | CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1 |
2,899,073 | Cc1ccc(C(=O)NCCNC(=O)CN2CCOCC2)cc1 |
2,900,011 | OC(CN1C2=NCCN2c2ccccc21)c1ccccc1 |
2,901,229 | CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(CCCC2=O)N1 |
2,901,562 | O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 |
2,902,397 | O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1 |
2,906,351 | CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O |
2,908,004 | Fc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1 |
2,911,138 | CN1CCCC(OC(=O)c2ccccc2Cl)C1 |
2,913,271 | CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N |
2,914,978 | O=C(CCCOc1ccccc1)N1CCc2ccccc2C1 |
2,920,345 | CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1 |
2,927,534 | C#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21 |
2,927,547 | CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21 |
2,927,610 | COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21 |
2,928,538 | OCC#CCSc1nnc(-c2ccc(Br)cc2)o1 |
2,928,798 | COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC |
2,931,507 | O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 |
2,931,812 | O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1 |
2,932,153 | Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1 |
2,932,546 | O=C(CN1CCCC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCCC4)ccc3o2)cc1 |
2,932,757 | CCOc1ccccc1C(=O)NCCCN1CCN(CCCNC(=O)c2ccccc2OCC)CC1 |
2,937,026 | COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O |
2,937,099 | COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1 |
2,937,218 | COC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N |
2,937,541 | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1 |
2,938,022 | COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12 |
2,938,079 | COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O |
2,938,131 | COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC |
2,938,425 | Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br |
2,938,438 | CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 |
2,938,604 | COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3 |
2,938,951 | CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O |
2,939,122 | COc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1 |
2,939,219 | COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O |
2,939,403 | CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1 |
2,939,857 | CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(CCCC2=O)N1 |
2,940,063 | COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC |
2,941,060 | Cc1ccc(C)n1-c1ccc(N2CCOCC2)nc1 |
2,941,095 | CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1 |
2,941,157 | CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1 |
2,941,207 | CCOC(=O)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 |
2,941,359 | COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1 |
2,941,457 | COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12 |
2,941,550 | CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 |
2,941,732 | CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1 |
2,941,783 | O=C(c1ccco1)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 |
2,941,904 | N#Cc1nc(-c2cccs2)oc1NCC1CCCO1 |
2,941,916 | COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1 |
2,942,026 | CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1 |
2,942,078 | CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3 |
2,942,842 | CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3 |
2,943,434 | COc1cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O |
2,943,492 | CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CCCC2=O)N1 |
2,943,521 | C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 |
2,943,646 | CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O |
2,943,677 | OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1 |
2,943,824 | CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1 |
2,944,871 | N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1 |
2,944,910 | O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccnc1)c1cc2ccccc2o1 |
2,945,025 | COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1 |
2,945,472 | Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1 |
2,945,576 | CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C |
2,945,731 | COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(NS(C)(=O)=O)nn21 |
2,946,698 | CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1 |
2,946,788 | O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1 |
2,946,812 | COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 |
2,947,148 | CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1 |
2,947,286 | CCOCc1cc(C2NC(=O)NC(C)=C2C(=O)OCC)ccc1OC |
2,947,294 | Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2 |
2,947,391 | CCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 |
2,947,859 | O=C(CN1C(=O)c2cccc3cccc1c23)NCC1CCCO1 |
2,947,979 | CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1 |
2,948,098 | COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12 |
2,948,117 | CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1 |
2,948,147 | COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C |
2,948,272 | NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1 |
2,948,907 | Clc1ccc(OCCCn2cncn2)cc1Cl |
2,948,983 | CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 |
2,949,152 | CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 |
2,949,254 | CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(CC(c3ccco3)CC2=O)N1 |
2,949,258 | CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 |
2,949,330 | CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1 |
2,949,928 | O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1 |
2,949,930 | CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1 |
2,949,965 | CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1 |
2,950,238 | COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 |
2,950,551 | CCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1 |
2,951,445 | CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2 |
2,951,463 | Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2 |
2,951,576 | CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1 |
2,951,711 | Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)c(Br)c1C |
2,951,883 | Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 |
2,952,037 | CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1 |
2,952,151 | CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1 |
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