SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(NC(=O)c2cnc3ccnn3c2C)cc1 | 476110 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | c17cnc2ccnn2c1C.c15ccc6cc1.C47=O.CO5.N46 |
COC(=O)c1cc(C(=O)NCc2nc(C)sc2C)ccn1 | 1317406 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=N][Ring1][P] | c16cc7ccn1.c18nc(C)sc1C.C36=O.C47=O.CO3.N45.C58 |
COc1cccc(-c2nnc3c(C)cc(N)cn23)c1 | 1636963 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][N][Ring1][O][Ring1][Branch2][=C][Ring1][P] | c15nnc2c(C)cc(N)cn12.c14cccc5c1.CO4 |
C#CCN1CCN(C(=O)Cc2ccccc2O)CC1 | 1351019 | [C][#C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S] | N14CCN3CC1.c15ccccc1O.C3(=O)C5.C#CC4 |
O=C1CC2C(CCN2C(=O)c2ccccn2)N1Cc1cccnc1 | 1509810 | [O][=C][C][C][C][Branch2][Ring1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1CC2C(CCN23)N15.c14ccccn1.c16cccnc1.C34=O.C56 |
CCCOCc1ccccc1CNC(=O)c1ccc(C)nc1 | 621374 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | c17ccccc18.c16ccc(C)nc1.CCC3.C26=O.O34.C47.C58.N25 |
CN(C)C(=O)C(OC(=O)c1cccc(Cl)c1N)c1ccccc1 | 299369 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(Cl)c1N.c16ccccc1.C3(=O)C46.CN3C.C25=O.O24 |
CC(C)(C)CCNC(=O)CSc1nnnn1C(C)(C)C | 654508 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC(C)(C)CC3.c16nnnn15.C2(=O)C4.C5(C)(C)C.N23.S46 |
O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)OCCCO2 | 155508 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | O=S3(=O)c1ccc2c(c1)OCCCO2.c14ccc(F)cc1.N34 |
CC(NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2 | 792668 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.CC5C4=O.C3(N)=O.C6C7.N35.N46 |
Cn1c(=O)oc2cc(NC(=O)c3c(O)cc(F)cc3F)ccc21 | 1884992 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | Cn1c(=O)oc2cc5ccc21.c16c(O)cc(F)cc1F.C46=O.N45 |
O=C(Nc1ccccc1Cl)c1ncn(-c2ccccc2)n1 | 178651 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14ccccc1Cl.c15ncn6n1.c16ccccc1.O=C35.N34 |
O=C(Nc1ccc(F)cc1Cl)c1cncn1-c1ccccc1 | 1676196 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(F)cc1Cl.c14cncn15.c15ccccc1.O=C24.N23 |
COC(=O)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1 | 1835195 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c16c(C)oc(C)c1C.N14CCN5CC1.C34=O.C56=O.CO3 |
COC1COC2(CCN(C(=O)c3cocn3)CC2)C1 | 1751559 | [C][O][C][C][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P] | C15COC2(CCN4CC2)C1.c16cocn1.C46=O.CO5 |
O=C(Nc1ccc(F)c(-n2cccc2)c1)N1CCCC(O)C1 | 1157737 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][N][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c15ccc(F)c6c1.N14CCCC(O)C1.n16cccc1.O=C34.N35 |
CCc1cc(C(=O)N2CCN(C(C)=O)CC2)sc1C | 623874 | [C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][S][C][=Ring1][S][C] | c16cc5sc1C.N13CCN4CC1.C35=O.C4(C)=O.CC6 |
CS(=O)(=O)NC1CCN(C(=O)NCc2ccoc2)CC1 | 1332100 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][#C] | C17CCN3CC1.c18ccoc1.CS6(=O)=O.C34=O.N67.N45.C58 |
O=C(COC(=O)C1CCCO1)NCc1ccc(Cl)cc1Cl | 148897 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.C16CCCO1.O=C3C4.C26=O.O24.N35.C57 |
COc1cc(C(=O)NCCCO)cc(OC)c1C | 458161 | [C][O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][C] | c13cc6cc4c1C.C5CCO.C26=O.CO3.N25.O4C |
COc1ccc(CC2CCCN2C(=O)Nc2nncs2)cc1 | 603838 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.C17CCCN13.c16nncs1.C34=O.CO5.C78.N46 |
CCn1cc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1 | 1373222 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | c15ccc2[nH]nc6c2c1.n18cc7cn1.C47=O.C6(N)=O.CC8.N45 |
CN(C)C(=O)CN(C)C(=O)CNC(=O)Cc1cccc(F)c1 | 1211168 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.C2(=O)C5.C3(=O)C6.C4(=O)C7.CN2C.N35C.N46 |
O=C(Nc1ccc2c(c1)OCCO2)C1(c2cccs2)CCOCC1 | 91456 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][O] | c14ccc2c(c1)OCCO2.C156CCOCC1.c16cccs1.O=C35.N34 |
O=C(NC1CCCc2occc21)c1ccccc1N1CCOCC1 | 932029 | [O][=C][Branch1][#C][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | N3C1CCCc2occc21.c15ccccc14.N14CCOCC1.O=C35 |
CN(C)C(=O)c1ccccc1NC(=O)c1cccs1 | 136788 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc14.c15cccs1.CN2C.C26=O.C35=O.N34 |
COc1ccc(-c2cc(-c3cccs3)nc(N)n2)cc1OC | 1870511 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c17cc6nc(N)n1.c16cccs1.CO4.O5C |
Cc1ccc(-c2nnc(C3CCCN(C(=O)C4CC4)C3)o2)s1 | 1617987 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][O][Ring1][S][S][Ring2][Ring1][Branch1] | C18CCCN5C1.Cc1ccc7s1.c17nnc8o1.C56=O.C16CC1 |
Cc1nc2cccc(F)c2n1Cc1cccc(N)c1 | 1101761 | [C][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1nc2cccc(F)c2n13.c14cccc(N)c1.C34 |
CC(COc1ccccc1)NC(=O)NC(C)C(C)C | 1660233 | [C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C] | c15ccccc1.C7(C)C(C)C.CC6C4.C23=O.O45.N26.N37 |
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 245769 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)[nH]c2c1.Cc1cc(Cl)ccc15.C4(C)C3=O.O45.N36 |
O=C(C1CC1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 | 346900 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c18ccc(F)cc1.c17nc8cs1.O=C46.C16CC1.C57 |
NC(=O)COC(=O)CSc1cccc(C(F)(F)F)c1 | 216080 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc5c1.NC(=O)C3.C2(=O)C4.C5(F)(F)F.O23.S46 |
Cc1ccc(CN2CCOC(c3ccccc3F)C2)s1 | 1439269 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][S][Ring2][Ring1][Ring1] | N14CCOC6C1.c16ccccc1F.Cc1ccc5s1.C45 |
COc1ccc(CC(=O)NCC(=O)N(C)C)cc1F | 173285 | [C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][F] | c14ccc6cc1F.C6C2=O.C5C3=O.N3(C)C.CO4.N25 |
O=C(c1ccc(F)c(F)c1)N1CCC(CO)CC1 | 313395 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c13ccc(F)c(F)c1.N12CCC4CC1.O=C23.C4O |
CCCS(=O)(=O)NCCC1CCN(C(=O)c2ccccc2)CC1 | 865520 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN3CC1.CCCS5(=O)=O.c16ccccc1.C4C7.C36=O.N45 |
CCCn1cnc2sc3c(c2c1=O)CCC(C)C3 | 40509 | [C][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Branch1][C][C][C][Ring1][#Branch2] | n14cnc2sc3c(c2c1=O)CCC(C)C3.CCC4 |
CCNC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O | 64233 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc7cc1.C2(=O)C4.S5(C)(=O)=O.N456.CC3.N23.C7C |
COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)nn1 | 1851562 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring1] | c18nc2ccccc2[nH]1.c15ccc7nn1.C47=O.CO5.N46.C68 |
Cc1ccc(SC(C)C(=O)N2CCNC(=O)C2)cc1 | 365743 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.N13CCNC(=O)C1.C4(C)C3=O.S45 |
COC(=O)c1ccc(COc2ccc(-c3nnco3)cc2)cc1F | 1905912 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1][F] | c17ccc8cc1F.c16ccc9cc1.c19nnco1.C47=O.CO4.C58.O56 |
CCN(CCC(=O)OC)C(=O)Cc1c(Cl)cccc1Cl | 1640098 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(Cl)cccc1Cl.C5CC2=O.C3(=O)C6.N345.CC4.O2C |
COC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)c2ccccc21 | 1906243 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C3(=O)C1CCN4c2ccccc21.c15cc(C)cc(C)c1.C45=O.CO3 |
CCN1C(=O)Cc2cc(NC(=O)c3cccnc3)ccc21 | 508761 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | CCN1C(=O)Cc2cc5ccc21.c16cccnc1.C46=O.N45 |
CC(c1nc2ccccc2c(=O)[nH]1)N1CCNC(=O)C1 | 288437 | [C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | c14nc2ccccc2c(=O)[nH]1.N13CCNC(=O)C1.CC34 |
CCCC(C(=O)NCCNC(C)=O)c1ccccc1 | 638311 | [C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCC6C2=O.c16ccccc1.C4C5.C3(C)=O.N24.N35 |
Cc1ccc(=O)n(C(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)n1 | 592572 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=Ring2][Ring1][#Branch1] | Cc1ccc(=O)n6n1.c15ccc4cc1.C6(C)C3=O.O4C(F)(F)F.N35 |
O=C(Nc1n[nH]c(Cc2ccc(F)cc2)n1)c1[nH]nc2c1CCC2 | 1469894 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][NH1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] | c15[nH]nc2c1CCC2.c17ccc(F)cc1.c14n[nH]c6n1.O=C35.N34.C67 |
Nc1nc(NC(=O)c2ccco2)nn1-c1ccccc1 | 4680 | [N][C][=N][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c16ccccc1.c15ccco1.C35=O.N34 |
CCC(CC)CN1CC2(CCN(C(=O)C3CCCO3)CC2)OC1=O | 1154682 | [C][C][C][Branch1][Ring1][C][C][C][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][O][C][Ring1][P][=O] | N16CC2(CCN4CC2)OC1=O.CCC(C6)CC.C15CCCO1.C45=O |
Cc1ccc(=O)n(C(C)C(=O)Nc2cc(F)cc(F)c2)n1 | 878358 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | Cc1ccc(=O)n5n1.c14cc(F)cc(F)c1.C5(C)C3=O.N34 |
CC(C)n1nc(O)c2c1NC(=O)CC2c1ccc(F)cc1Cl | 1004661 | [C][C][Branch1][C][C][N][N][=C][Branch1][C][O][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | n13nc(O)c2c1NC(=O)CC2c1ccc(F)cc1Cl.CC3C |
CC(=O)NCCNC(=O)c1n[nH]c2ccc(N)cc12 | 646466 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17n[nH]c2ccc(N)cc12.CC3=O.C5C6.C47=O.N35.N46 |
O=C(C1CCCO1)N1CCCC1c1nc(-c2ccncc2)n[nH]1 | 221745 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | N13CCCC15.c15nc6n[nH]1.c16ccncc1.C14CCCO1.O=C34 |
COC(=O)c1cn(CC(=O)c2cc(C)n(C)c2C)c2ccccc12 | 119527 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c14cn6c2ccccc12.c15cc(C)n(C)c1C.C6C5=O.C34=O.CO3 |
CCC(OC1CCCC1)C(=O)N1CCCCC1c1nccs1 | 1021268 | [C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] | N12CCCCC15.CCC3C2=O.C14CCCC1.c15nccs1.O34 |
Cc1ccc(CC(=O)N2CCC(c3nnc4ccccn34)CC2)s1 | 1760036 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1] | c17nnc2ccccn12.N15CCC7CC1.Cc1ccc6s1.C6C5=O |
NS(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3)cc21 | 817295 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1] | NS(=O)(=O)N1CCc2ccc5cc21.c16ccc(F)cc1.C46=O.N45 |
Cc1nccc(N2CCN(C(=O)c3ccc[nH]3)CC2)n1 | 1548736 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | Cc1nccc5n1.N15CCN4CC1.c16ccc[nH]1.C46=O |
O=C(CNC(=O)c1cccc(F)c1)NCc1ccccc1 | 295446 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(F)c1.c17ccccc1.O=C2C4.C36=O.N34.N25.C57 |
CCC(C)NC(=O)CCNc1nccn(C)c1=O | 834155 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c15nccn(C)c1=O.C2(=O)CC4.CCC3C.N23.N45 |
CC(=O)c1cn(Cc2nc3ccc(F)cc3o2)c(=O)n(C)c1=O | 1460226 | [C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | c14cn5c(=O)n(C)c1=O.c16nc2ccc(F)cc2o1.CC4=O.C56 |
CC(=O)N(C)Cc1cccc(NC(=O)CC(C)C)c1 | 416847 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][=N] | c16cccc5c1.C3(=O)CC(C)C.CC2=O.N24C.C46.N35 |
CCc1nnc(CN(CC)C(=O)Cn2ncc3ccccc3c2=O)o1 | 1401921 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][Ring2][Ring1][#Branch1] | n17ncc2ccccc2c1=O.c18nnc9o1.C4(=O)C7.N456.CC8.C59.C6C |
Cc1ccc(F)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1F | 1897556 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][F] | Cc1ccc(F)c5c1F.N14CCN6C(=O)C1.c16ccccc1.C45=O |
Cc1cnn(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1 | 1868783 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][Branch1] | N14CCN5CC1.c15ccc(Cl)cn1.Cc1cnn6c1.C6C4=O |
CCC(C)NC(=O)c1cccc(CNC(=O)C(C)CC)c1 | 648485 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=C] | c16cccc7c1.C3(=O)C(C)CC.CCC4C.C26=O.N24.C57.N35 |
CCc1noc(CN(C)C(=O)c2cccc(OC)c2F)n1 | 1390706 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][Ring1] | c16cccc4c1F.c17noc8n1.N35C.C36=O.CC7.C58.O4C |
CCN(C(=O)c1cccc(C)n1)c1ccccc1C | 436573 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15cccc(C)n1.c14ccccc1C.N234.C25=O.CC3 |
O=C(CCSc1nnc(Cc2ccccc2)o1)N1CCCCCC1 | 127088 | [O][=C][Branch2][Ring1][=Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][N][C][C][C][C][C][C][Ring1][#Branch1] | N13CCCCCC1.c17nnc5o1.c16ccccc1.O=C3CC4.S47.C56 |
Cc1cccc(Cn2c(N)nc3c2c(=O)[nH]c(=O)n3C)c1 | 18246 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | n14c(N)nc2c1c(=O)[nH]c(=O)n2C.Cc1cccc5c1.C45 |
Cc1cc(NC(=O)Cn2c(-c3ccccc3)noc2=O)no1 | 924893 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][=N][O][Ring2][Ring1][Branch1] | n16c7noc1=O.Cc1cc5no1.c17ccccc1.C4(=O)C6.N45 |
Cc1nc(C)c2c(n1)N(Cc1cccs1)C(=O)CC2 | 876071 | [C][C][=N][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Ring1][=C] | Cc1nc(C)c2c(n1)N(C3)C(=O)CC2.c13cccs1 |
CC(C)NC(=O)CCNC(=O)c1ccc2cc[nH]c2n1 | 1889834 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] | c17ccc2cc[nH]c2n1.C3(=O)CC6.CC5C.C47=O.N35.N46 |
Cc1cc(C)n2nc(C(=O)N3CCCC3C3CCCCC3)nc2n1 | 761403 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc5nc2n1.N14CCCC16.C16CCCCC1.C45=O |
O=C(Nc1cccs1)NC1CC(=O)N(CCc2ccccc2)C1 | 221020 | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C16CC(=O)N7C1.c18ccccc1.c15cccs1.O=C34.C7C8.N35.N46 |
CC(OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc(C#N)c1 | 105573 | [C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cc2ccccc2[nH]1.c16cccc(C#N)c1.CC5C4=O.C37=O.O35.N46 |
O=C(NCCO)c1nnc(Cc2ccc3c(c2)OCO3)o1 | 337963 | [O][=C][Branch1][Branch1][N][C][C][O][C][=N][N][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][#C] | c18ccc2c(c1)OCO2.c16nnc7o1.O=C46.C5CO.N45.C78 |
O=C(Cc1nc(-c2ccncc2)n[nH]1)NCCc1cccs1 | 210878 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | c15nc7n[nH]1.c17ccncc1.c16cccs1.O=C3C5.C4C6.N34 |
CCNC(=O)c1ccc(CNC(=O)c2cc(F)cc3[nH]cnc23)cc1 | 1236032 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c19cc(F)cc2[nH]cnc12.c18ccc%10cc1.C48=O.C59=O.CC6.N46.C7%10.N57 |
Cc1nc(SCC(=O)N(C)C2CC2)sc1CC(N)=O | 669388 | [C][C][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][S][C][=Ring1][=C][C][C][Branch1][C][N][=O] | Cc1nc7sc16.C4C3=O.C6C(N)=O.N35C.C15CC1.S47 |
Cc1cc(C)n(-c2ccc(C(=O)NCCS(N)(=O)=O)cc2F)n1 | 956737 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#C][F][N][=Ring2][Ring1][=Branch1] | c16ccc5cc1F.Cc1cc(C)n6n1.C4CS(N)(=O)=O.C35=O.N34 |
CCCn1cc(C(=O)NC2CCN(C(=O)OCC)CC2)c(C)n1 | 1402368 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | n19cc8c(C)n1.C17CCN5CC1.CCC9.C48=O.C35=O.N47.O36.C6C |
CC(C)Cc1nnc(NC(=O)NCc2cnn(C)c2)s1 | 662902 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][S] | c17nnc6s1.c18cnn(C)c1.CC(C)C7.C34=O.N36.N45.C58 |
Cc1cc(C(=O)Nc2cccc(-c3ncco3)c2)c(C(F)(F)F)o1 | 1757113 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][Ring1][O][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][#Branch1] | Cc1cc6c7o1.c15cccc8c1.c18ncco1.C7(F)(F)F.C46=O.N45 |
O=C(CCc1ccco1)Oc1ccc(-n2cnnn2)cc1 | 925556 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.O=C3CC5.c15ccco1.n16cnnn1.O34 |
CCCCNC(=O)COc1ccc(C2OCCCO2)cc1N | 471819 | [C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][N] | c15ccc7cc1N.C17OCCCO1.CCCC6.C3(=O)C4.N36.O45 |
CCCC1CN(C(=O)CNC(=O)c2ccc3c(c2)CCC3)CCO1 | 1367234 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Branch1] | c17ccc2c(c1)CCC2.C18CN4CCO1.C4(=O)C6.CCC8.C57=O.N56 |
Cc1ccc(C)c(NC(=O)CCOc2ccccc2N)c1 | 1818923 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.c15ccccc1N.C3(=O)CC4.N36.O45 |
Cc1ccnc(NC(=O)c2ccc(Cc3c(C)noc3C)o2)c1 | 399622 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][O][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1ccnc5c1.c18c(C)noc1C.c16ccc7o1.C46=O.N45.C78 |
O=C(NCCOc1ccccc1-c1ccccc1)c1nc[nH]n1 | 97128 | [O][=C][Branch2][Ring1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | c14ccccc17.c17ccccc1.c16nc[nH]n1.O=C26.C5C3.N25.O34 |
O=C(CCNC(=O)c1ccccc1)NCC1CCC1 | 643350 | [O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Ring2] | c16ccccc1.O=C2CC4.C17CCC1.C36=O.N34.N25.C57 |
Cc1ccc(S(=O)(=O)CC(=O)N(C)Cc2cccs2)c(C)c1 | 635529 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)CC3=O)c(C)c1.c15cccs1.N34C.C45 |
O=C(Nc1cccnc1)c1ccccc1OCCN1CCOCC1 | 901570 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c17ccccc14.c16cccnc1.N15CCOCC1.O=C27.C3C5.N26.O34 |
CC(C(=O)N(C)CC1CC1)n1ccc(C(F)(F)F)n1 | 1013655 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] | n14ccc5n1.CC4C2=O.C5(F)(F)F.N23C.C16CC1.C36 |
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(OC)cc1OC | 33222 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | C2(=O)C1=C(C)N(C)C(=O)NC16.c16ccc4cc15.CC3.O23.O4C.O5C |
CCCCNC(=O)CCS(=O)(=O)c1ccccc1 | 60550 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCS(=O)(=O)c1ccccc1.CCCC3.N23 |
Cc1ccc(NC(=O)NC(C)(C)CO)cc1S(C)(=O)=O | 1323168 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc5cc1S(C)(=O)=O.C4(C)(C)CO.C23=O.N25.N34 |
O=C(NCc1ccon1)Nc1cccc(OCc2cccc(F)c2)c1 | 1273355 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C] | c18cccc6c1.c1%10cccc(F)c1.c19ccon1.O=C34.N37.C79.N48.O56.C5%10 |
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