CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,952,290 | OCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12 |
2,952,393 | CC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1 |
2,952,399 | Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1 |
2,952,468 | Cc1ccc(-c2nnc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)c3ccccc23)cc1 |
2,952,993 | O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCC1CCCO1 |
2,953,071 | Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2 |
2,953,497 | CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 |
2,953,653 | Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12 |
2,953,998 | Cc1nnc2sc(-c3ccc(NC(=O)c4cccnc4)cc3)nn12 |
2,954,536 | CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 |
2,954,542 | CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1 |
2,955,775 | CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O |
2,956,090 | COc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1OC |
2,956,787 | CC(NC(=O)Nc1ccc(F)cc1F)c1ccncc1 |
2,957,013 | O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1 |
2,957,275 | CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1 |
2,957,770 | O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2 |
2,957,809 | COCCCNC(CC(=O)Nc1ccc(OC)cc1OC)C(=O)O |
2,957,910 | O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3s1)N2 |
2,958,276 | O=C1CC(c2ccccc2)Cc2nc(NCc3ccco3)ncc21 |
2,958,417 | O=C(Nc1nnc(C2CCCO2)s1)c1cccs1 |
2,958,453 | O=C(CC1NC(=O)NC1=O)Nc1cccc2ccccc12 |
2,958,466 | CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1 |
2,958,864 | CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1 |
2,959,022 | CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1 |
2,959,108 | Cc1ccc2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2n1 |
2,959,486 | CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1 |
2,959,607 | N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12 |
2,960,085 | CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1 |
2,961,465 | CCC(NC(=O)c1ccccc1O)c1ccccc1 |
2,961,755 | O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21 |
2,961,898 | CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2 |
2,962,263 | COC(=O)c1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1 |
2,962,447 | CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1 |
2,962,503 | COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O |
2,962,539 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1 |
2,962,554 | CCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1 |
2,962,844 | CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O |
2,963,128 | CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1 |
2,963,304 | Cc1cccc2sc(NC(=O)C3CCCO3)nc12 |
2,963,324 | CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1 |
2,963,489 | CCOCCCn1c(=N)c(C(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc21 |
2,963,490 | CC1CC(C)CN(c2oc(-c3ccco3)nc2C#N)C1 |
2,963,502 | COc1ccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1OC |
2,963,573 | CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1 |
2,964,189 | O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1 |
2,964,345 | COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1 |
2,964,399 | O=C(NCc1ccco1)C1CC(=O)N(c2ccc(F)cc2)C1 |
2,965,257 | Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O |
2,965,617 | CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1 |
2,965,665 | Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1 |
2,966,212 | O=[N+]1C=C(c2cc3ccccc3o2)N([O-])C2CCCCC21 |
2,966,346 | CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1 |
2,966,874 | CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1 |
2,967,238 | CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3ccco3)CC2=O)N1 |
2,967,430 | CC(=O)Nc1cc2c(cc1C(=O)C(C)C)OCCO2 |
2,967,727 | COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2)cc1 |
2,968,194 | O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1 |
2,968,499 | O=C(O)C1CCCCC1C(=O)NCCc1ccc(Cl)cc1 |
2,968,626 | CCc1ccccc1N1CC(C(=O)O)CC1=O |
2,968,832 | COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C |
2,969,061 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1 |
2,969,065 | O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2 |
2,969,089 | O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12 |
2,969,119 | CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2 |
2,969,255 | Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12 |
2,969,258 | Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1 |
2,969,673 | CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1 |
2,969,873 | O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1 |
2,970,016 | COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C |
2,970,101 | CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 |
2,970,117 | O=C(CCC1COc2ccccc2O1)Nc1cccnc1 |
2,970,179 | CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F |
2,970,261 | Cc1occc1C(=O)NC1CCCc2ccccc21 |
2,970,970 | COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2 |
2,971,094 | Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1 |
2,971,196 | CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1 |
2,971,348 | CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2 |
2,971,432 | O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1 |
2,972,662 | CCOc1ccc2nc(C(C)O)[nH]c2c1 |
2,972,664 | CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1 |
2,974,300 | CCCC(=O)NCc1nc2ccccc2n1C |
2,974,397 | CC1Cn2c(nnc2-c2cc3ccccc3cc2O)S1 |
2,974,735 | CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1 |
2,976,031 | CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1 |
2,976,262 | CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)s1 |
2,976,988 | CC(C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O |
2,977,127 | O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1 |
2,978,175 | COC(=O)C1=C(C)Nc2nnnn2C1c1ccco1 |
2,980,436 | COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12 |
2,980,779 | CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1 |
2,980,791 | COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F |
2,980,950 | COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1C |
2,981,828 | O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23 |
2,982,131 | O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)n1nc(C(F)(F)F)nc1N2 |
2,982,265 | CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO |
2,983,142 | O=C1CC(c2cccs2)CC2=C1C(c1ccccc1)n1ncnc1N2 |
2,983,278 | COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(C)ccc1C |
2,983,518 | CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1 |
2,984,783 | CC(C(=O)O)N1C(=O)c2cccc3cccc1c23 |
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