CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,197,462 | C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O |
2,197,659 | COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)NC3CC3)ccc12 |
2,198,258 | Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1 |
2,199,231 | CCCOc1ccc(OCCSc2ncccn2)cc1 |
2,199,714 | Cc1cc(Cl)c(OCCCn2cncn2)c(Br)c1 |
2,200,224 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F |
2,200,259 | COC(=O)c1ccccc1COn1c(=O)c[n+]([O-])c2ccccc21 |
2,200,385 | COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(C)s1)CC2 |
2,200,704 | CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O |
2,201,382 | CCCC(=O)Nc1ccc(C(=O)NCC(=O)OCC)cc1 |
2,202,278 | COC(=O)c1ccccc1NC(=O)Cn1c(=O)oc2ccc(Cl)cc21 |
2,202,518 | Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)c(C)c1 |
2,202,529 | COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 |
2,204,898 | O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1 |
2,206,868 | O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1 |
2,207,969 | O=C(c1ccco1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1 |
2,207,970 | COc1cccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)c1 |
2,208,079 | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc2c(c1)OCO2 |
2,209,143 | CCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 |
2,209,180 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ccccc2OC)c1 |
2,210,290 | CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1 |
2,211,111 | Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O |
2,211,877 | O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2 |
2,211,994 | C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O |
2,212,108 | O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2 |
2,212,806 | Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)c1 |
2,213,056 | Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 |
2,213,917 | CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2 |
2,214,213 | O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1 |
2,214,811 | O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1 |
2,215,171 | CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 |
2,216,841 | Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1 |
2,216,933 | CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 |
2,218,825 | CCOC(=O)COc1cc2c3c(c(=O)oc2cc1C)CCCC3 |
2,219,007 | CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12 |
2,219,275 | O=C(NCCN1CCOCC1)c1cc2ccccc2[nH]1 |
2,219,283 | COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F |
2,219,483 | O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1 |
2,219,830 | COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12 |
2,220,531 | Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccco3)c2c1 |
2,220,889 | COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC |
2,221,501 | CCCOc1ccccc1C1C(C(=O)OC)=CN(C(C)C)C=C1C(=O)OC |
2,223,161 | COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1 |
2,223,353 | Cc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1 |
2,224,046 | Cc1ccc2c(c1)sc1ncc(NC(=O)c3ccccc3)c(=O)n12 |
2,224,093 | C=CCc1cccc2cc(C(=O)NC)c(=O)oc12 |
2,224,382 | COCCCn1c(CCC(=O)O)ccc1-c1cccs1 |
2,224,441 | Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCCC2)cc1 |
2,225,369 | O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1 |
2,225,426 | Cc1cc(C(=O)NCCCN2CCCC2=O)no1 |
2,225,853 | Cc1ccccc1OCCNC(=O)CNC(=O)c1ccccc1O |
2,227,723 | CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2 |
2,227,897 | NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1 |
2,227,998 | CCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O |
2,228,240 | O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)oc1ccccc12 |
2,228,399 | CCCCS(=O)(=O)Nc1ccc2ncn(C)c(=O)c2c1 |
2,228,980 | O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCc2ccccc2C1 |
2,230,330 | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)n1 |
2,230,358 | COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1 |
2,231,318 | COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1 |
2,231,322 | Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1 |
2,232,007 | Cc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccco4)cc3)o2)cc1 |
2,233,022 | CCCCOc1ccc(C(=O)N2CCCCCC2)cc1 |
2,233,105 | COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O |
2,233,549 | Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccco2)cc1 |
2,234,049 | CN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23 |
2,234,193 | c1ccc(-c2nnc(Cn3c4ccccc4c4nc5ccccc5nc43)o2)cc1 |
2,235,561 | O=C(NCc1ccccc1Cl)c1cnn2cccnc12 |
2,235,625 | O=C(Oc1cccnc1)c1cc2ccccc2oc1=O |
2,235,686 | CCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1 |
2,235,724 | Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1 |
2,236,395 | CN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1 |
2,236,497 | COc1ccc(-n2nc3cc(C)c(N)c(Br)c3n2)cc1 |
2,236,889 | Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3)CC2)n1 |
2,237,723 | CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1 |
2,239,530 | O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccncc1 |
2,239,603 | COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1 |
2,242,473 | CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2 |
2,243,175 | O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2 |
2,243,399 | C=CCNc1nc(N2CCCC2)nc2ccccc12 |
2,243,516 | CCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N |
2,243,647 | O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 |
2,244,554 | COc1cc(OC)c(-c2nnc(-c3ccc(OC)c(OC)c3OC)o2)cc1OC |
2,266,910 | CCCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12 |
2,277,404 | Cc1nc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2[nH]1 |
2,292,963 | O=C(NCCCN1CCOCC1)c1cccs1 |
2,293,535 | CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O |
2,302,351 | COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1 |
2,303,250 | Cc1cc(C)n2nc(Nc3ccccc3)cc2n1 |
2,304,939 | CCOC(=O)c1nc(-c2ccccc2)oc1N(C)C |
2,305,351 | Cc1c(-c2ccccc2)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccn12 |
2,306,089 | CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21 |
2,306,217 | O=c1[nH]c2c(c3c1CCCC3)CCCC2 |
2,306,374 | O=C(CSc1cccc2cccnc12)NCc1ccco1 |
2,307,952 | CN1C(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O |
2,308,215 | CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1Cc1ccco1 |
2,309,631 | C=CCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 |
2,310,700 | CC(=O)N(Cc1ccccc1)c1ncc2c(n1)c(=O)c(C#N)c1ccccn12 |
2,310,766 | Cc1csc2c(C#N)c(=O)c3c(n12)CCC3 |
2,310,918 | C=CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2 |
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