SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2ccncc2)c1 | 1610012 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c15cccc6c1.c18ccccc1.c17ccncc1.O=C3CC8.C47=O.N35.N46 |
CCc1nn(Cc2ccc(OC)cc2)c2c1C(=O)CCC2 | 1257982 | [C][C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | c15nn4c2c1C(=O)CCC2.c16ccc3cc1.CC5.C46.O3C |
Cc1nc(CCNC(=O)c2cc(CC(C)C)on2)nc2c1CCCC2 | 887358 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][C][Ring1][=Branch1] | Cc1nc6nc2c1CCCC2.c15cc7on1.C7C(C)C.C6C4.C35=O.N34 |
CC(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2C)c1 | 1698414 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17cccc8c1.c19ccccc1C.C5C4=O.CC7=O.C38=O.O35.N46.C69 |
COc1ccc(C(C)=O)cc1CC(=O)NCC(F)(F)F | 1188524 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c13ccc5cc16.C4C(F)(F)F.C6C2=O.C5(C)=O.CO3.N24 |
COC(=O)C1CCC(NC(=O)c2c[nH]c3cccc(F)c23)CC1 | 1391723 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c18c[nH]c2cccc(F)c12.C17CCC6CC1.C47=O.C58=O.CO4.N56 |
Cc1ccc(C(=O)NCCc2nc(N)no2)cc1Cl | 1076053 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][N][=N][O][Ring1][=Branch1][C][=C][Ring1][P][Cl] | Cc1ccc5cc1Cl.c16nc(N)no1.C35=O.C4C6.N34 |
CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)Cc1ccccc1 | 516715 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17ccccc1.S5(=O)(=O)C7.N345.CC3.C46 |
CC(C)(CO)NC(=O)COc1ccc(Cl)cc1 | 18026 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.CC5(C)CO.C2(=O)C3.N25.O34 |
COc1cn(-c2ccccc2)nc1C(=O)OCc1ccccc1 | 1772605 | [C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cn8nc16.c18ccccc1.c17ccccc1.C36=O.CO5.O34.C47 |
COc1ccc(-c2n[nH]c(SCC(=O)C(C)(C)C)n2)cc1 | 125791 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][NH1][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.C4C(=O)C(C)(C)C.c16n[nH]c5n1.CO3.S45 |
CCNC(=O)C(N)c1cc(Cl)ccc1OCC | 1262587 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C] | c16cc(Cl)ccc14.C2(=O)C6N.CC5.N25.O34.C3C |
CCNc1ccc(S(=O)(=O)NCc2ccsc2)cn1 | 851251 | [C][C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=N][Ring1][S] | c16ccc(S5(=O)=O)cn1.c17ccsc1.CC3.N36.N45.C47 |
Cc1ccc2ncc(C(=O)Nc3ccc(-c4nccc(C)n4)cc3)n2c1 | 1392475 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][Branch1][C][=Ring2][Ring1][=Branch2] | Cc1ccc2ncc7n2c1.c16ccc8cc1.c18nccc(C)n1.C57=O.N56 |
COc1ccccc1C(C#N)NC(=O)c1ccnc(OC2CCC2)c1 | 1376348 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c16ccccc19.c18ccnc4c1.C79C#N.C15CCC1.C38=O.CO6.N37.O45 |
CCCC1CN(C(=O)C2CCCN2C(=O)OC(C)(C)C)CCO1 | 1331271 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][Ring2] | C18CN4CCO1.C17CCCN15.C6(C)(C)C.CCC8.C47=O.C35=O.O36 |
O=C(NCc1cccnc1)c1cc(-c2ccccc2O)no1 | 1600250 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][O][Ring1][N] | c17ccccc1O.c16cccnc1.c15cc7no1.O=C35.N34.C46 |
Cc1ccccc1N1CCN(C(=O)c2cccc3ccnn23)C(C)C1 | 1888306 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][C][Ring2][Ring1][C] | c16cccc2ccnn12.N15CCN4C(C)C1.Cc1ccccc15.C46=O |
CS(=O)(=O)NCc1ccccc1-n1ccnc1 | 319811 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c14ccccc15.n15ccnc1.CS3(=O)=O.N23.C24 |
CC(NC(N)=O)C(=O)Nc1ccc(-c2csnn2)cc1 | 668031 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.CC5C4=O.c17csnn1.C3(N)=O.N35.N46 |
Cc1ccc(C(=O)NCCCn2ncc3c2c(C)nn3C)o1 | 781384 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][O][Ring2][Ring1][Branch1] | n17ncc2c1c(C)nn2C.Cc1ccc6o1.C5CC7.C46=O.N45 |
Cc1csc(C(NC(=O)CC2OCCc3ccccc32)C2CC2)n1 | 1344365 | [C][C][=C][S][C][Branch2][Ring1][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | C4(=O)CC1OCCc2ccccc21.Cc1csc6n1.C567.C17CC1.N45 |
O=C(COc1ccc(F)cc1F)Nc1ccc2[nH]ncc2c1 | 251587 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]ncc2c1.c15ccc(F)cc1F.O=C3C4.O45.N36 |
Cc1ccc(COC(=O)c2sccc2N)cc1C | 702760 | [C][C][=C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][Ring1][S][C] | Cc1ccc6cc1C.c15sccc1N.C35=O.C46.O34 |
CC1Oc2c(cccc2C(=O)N(C)CC(O)C2CC2)NC1=O | 1303653 | [C][C][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][N][C][Ring2][Ring1][Ring2][=O] | CC1Oc2c5cccc2NC1=O.C4C6O.C35=O.N34C.C16CC1 |
CCOCCNC(=O)Nc1cccc(OC(F)(F)F)c1 | 610373 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c18cccc6c1.O6C(F)(F)F.C5C7.C23=O.CC4.O45.N27.N38 |
O=C1COc2ccc(NC(=O)c3cc4ccccc4cc3O)cc2N1 | 365013 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1COc2ccc6cc2N1.c17cc2ccccc2cc1O.C57=O.N56 |
CCOC(=O)N1CCN(CC(O)c2cccnc2)CC1 | 843372 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN6CC1.c17cccnc1.C6C7O.C34=O.CC5.O35 |
Cc1nnc(NC(=O)NC2CCc3cc(Cl)ccc32)s1 | 1833986 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][S][Ring2][Ring1][Ring1] | N5C1CCc2cc(Cl)ccc21.Cc1nnc6s1.C45=O.N46 |
CCSc1nnc(COc2cccc(C)c2)n1CC | 27366 | [C][C][S][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C] | c18nnc7n16.c14cccc(C)c1.CC5.S58.C37.O34.C6C |
C=CCNC(=O)c1cn(CC(C)C)cc(C(=O)NC2CCCC2)c1=O | 273440 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C][=O] | c17cn9cc8c1=O.C16CCCC1.C9C(C)C.C=CC5.C37=O.C48=O.N35.N46 |
O=C(NCCO)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 623871 | [O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S5(=O)(=O)c1ccc(F)cc1.c17ccc6cc1.O=C37.C4CO.N34.N56 |
COc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1 | 1907880 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Branch1] | N14CCC(C(N)=O)c2ccccc21.c15cccc6c1.C46=O.CO5 |
CCCCS(=O)(=O)NCC(=O)Nc1ccn(C)n1 | 1374605 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | CCCCS4(=O)=O.c15ccn(C)n1.C3C2=O.N34.N25 |
CN(CCC(F)(F)F)C(=O)NCc1ccnc(OC2CCC2)c1 | 1909633 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c19ccnc5c1.C7CC(F)(F)F.C16CCC1.CN37.C34=O.N48.C89.O56 |
CC(=O)Nc1ccc(F)c(C(=O)NC(c2ccccc2)C(C)C)c1 | 737422 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c16ccc(F)c7c1.c18ccccc1.C58C(C)C.CC3=O.C47=O.N36.N45 |
CCCC(C)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 | 79551 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | c17nc2nc(C)cc(C)n2n1.CCCC6C.C4(=O)C5.C37=O.N46.O35 |
Cc1c(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)cnn1C | 768618 | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Ring2][C] | C4CS(=O)(=O)c1ccc(Cl)cc1.Cc1c5cnn1C.C35=O.N34 |
CCOC(=O)C1CCCc2sc3nc(C)[nH]c(=O)c3c21 | 1066299 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][S][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][Ring1][#C] | C4(=O)C1CCCc2sc3nc(C)[nH]c(=O)c3c21.CC5.O45 |
CCCCC(CC)CNC(=O)c1ccc(=O)n(C)c1 | 1191172 | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] | CCCCC(C3)CC.c14ccc(=O)n(C)c1.C24=O.N23 |
Nn1c(SCC2CCCCO2)nnc1-c1ccncc1 | 1768640 | [N][N][C][Branch1][O][S][C][C][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Nn1c5nnc16.C14CCCCO1.c16ccncc1.S35.C34 |
CCCNC(=O)CNc1cc(Cl)ccc1OC | 322842 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Cl)ccc13.C2(=O)C5.CCC4.N24.N56.O3C |
CC(C)CNC(=O)c1nc(-c2ccc(Cn3ccnc3)cc2)no1 | 1808182 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=N][O][Ring1][P] | c19ccc8cc1.c16nc9no1.n17ccnc1.CC(C)C5.C46=O.N45.C78 |
CC(C)n1nccc1C(=O)Nc1nc2c(F)cccc2s1 | 505692 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2c(F)cccc2s1.n16nccc15.CC6C.C35=O.N34 |
CC(=O)N1CCCN(C(=O)NCCc2c[nH]c3cccc(C)c23)CC1 | 1868376 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | c18c[nH]c2cccc(C)c12.N14CCCN5CC1.CC4=O.C56=O.C7C8.N67 |
O=C(CCn1nc2ccccn2c1=O)N1CCCC(c2ccn[nH]2)C1 | 1017150 | [O][=C][Branch1][P][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | n14nc2ccccn2c1=O.N13CCCC5C1.O=C3CC4.c15ccn[nH]1 |
NC(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)OCCCO2 | 375865 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OCCCO2.c15ccccc17.NC(=O)C4.C37=O.O45.N36 |
O=C(NCCOc1ccccc1)C1CC(=O)N(c2ccccc2)C1 | 456261 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C17CC(=O)N8C1.c15ccccc1.c18ccccc1.O=C37.C6C4.N36.O45 |
COc1cccc(C(=O)OCc2ccc(C#N)cc2)c1 | 213145 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c17ccc(C#N)cc1.c15cccc6c1.C36=O.CO5.O34.C47 |
COCc1cc(CN2CCN(c3nccnc3C)CC2)ccc1OC | 1856971 | [C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c18cc9ccc15.N16CCN7CC1.c17nccnc1C.CO4.C48.C69.O5C |
CC(C)c1noc2nc(C3CC3)cc(C(=O)NC3(C#N)CCCC3)c12 | 1560701 | [C][C][Branch1][C][C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | c17noc2nc8cc6c12.C15(C#N)CCCC1.CC7C.C18CC1.C46=O.N45 |
CCCC(=O)N1CCCC1C(=O)N(C)CCC(C)C | 1668501 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C] | N12CCCC15.CCCC2=O.C4CC(C)C.C35=O.N34C |
Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)n1 | 198480 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c16n[nH]c(=O)c2ccccc12.Cc1cccc5n1.C46=O.N45 |
Cc1csc(=O)n1CCSc1nncn1-c1ccccc1F | 192225 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1csc(=O)n13.c14ccccc1F.c15nncn14.C3C2.S25 |
COc1cccc2ccn(CC(=O)NCC(C)C)c12 | 426059 | [C][O][C][=C][C][=C][C][C][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][P][=Ring1][=N] | c14cccc2ccn6c12.C6C3=O.C5C(C)C.CO4.N35 |
O=C(Cn1ncn2nccc2c1=O)NC1(c2cccc(Cl)c2)CC1 | 1710601 | [O][=C][Branch1][S][C][N][N][=C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | n15ncn2nccc2c1=O.c16cccc(Cl)c1.O=C3C5.C146CC1.N34 |
COc1ccc(C(C)NC(=O)c2cccc(OC)c2F)cc1F | 1379201 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring2][F] | c14ccc8cc1F.c17cccc5c1F.C68C.C37=O.CO4.N36.O5C |
Cc1csc(C(C)NC(=O)Nc2cnn(-c3ccccc3F)c2)n1 | 1311345 | [C][C][=C][S][C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][=N][Ring2][Ring1][#Branch1] | c19ccccc1F.Cc1csc8n1.c17cnn9c1.C68C.C45=O.N46.N57 |
CC(C)(C)OC(=O)NCCc1ccc2c(c1)NCCO2 | 847068 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)NCCO2.CC5(C)C.C34=O.C6C7.O35.N46 |
CCCCn1nc(C)c2c(C(=O)NC(C)C)cc(C)nc21 | 1617111 | [C][C][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][Ring1][=N][Ring1][P] | n16nc(C)c2c5cc(C)nc21.CCCC6.C35=O.C4(C)C.N34 |
CN1C(=O)Cc2cc(C(=O)c3ccc(N)cc3)ccc21 | 1232175 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | CN1C(=O)Cc2cc4ccc21.c15ccc(N)cc1.C45=O |
CC(=O)Nc1cccc(NCC(=O)N(C)Cc2ccco2)c1 | 1891968 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.c19ccco1.C5C4=O.CC3=O.N46C.N37.N58.C69 |
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc3cccnc23)c1 | 177995 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cccc2cccnc12.c16cccc8c1.CS5(=O)=O.C48=O.N56.N47 |
Cc1ccccc1OCCOC(=O)c1ccc(-n2cncn2)nc1 | 441807 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | Cc1ccccc16.c17ccc8nc1.n18cncn1.C4C5.C37=O.O46.O35 |
COc1ccccc1C(=O)CNC(=O)Cc1cccs1 | 710127 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc15.c16cccs1.C5(=O)C4.C2(=O)C6.CO3.N24 |
CCOC1CCCN(C(=O)c2nc(C(C)C)ncc2Cl)C1 | 1838996 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][Cl][C][Ring2][Ring1][C] | c16nc7ncc1Cl.C15CCCN3C1.C36=O.C7(C)C.CC4.O45 |
Cc1nsc(N2CCN(C(=O)CNCC(F)(F)F)CC2)n1 | 1061965 | [C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | N16CCN3CC1.Cc1nsc6n1.C5C(F)(F)F.C3(=O)C4.N45 |
O=C(CNC1=NS(=O)(=O)c2ccccc21)NCC1CCCC1 | 1682783 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][C][C][Ring1][Branch1] | N4C1=NS(=O)(=O)c2ccccc21.C16CCCC1.O=C3C4.N35.C56 |
Cc1n[nH]c(CC(c2ccccc2)c2ccco2)n1 | 1682130 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1n[nH]c3n1.c15ccccc1.c14ccco1.C3C45 |
CC(=O)NCC(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1 | 1410619 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C15CC(=O)N(C)C16.c16ccc(Cl)cc1.C4C3=O.CC2=O.N24.N35 |
Cc1ccc(CNC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)cc1 | 777175 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.N16CCN7CC1.c17c(C)n[nH]c1C.C4(=O)C6.C58.N45 |
Cc1ccc(OC(=O)C23CCC(CC2=O)C3(C)C)cc1 | 514635 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | C126CCC(CC1=O)C2(C)C.Cc1ccc5cc1.C46=O.O45 |
O=C(CN1CCN(C(=O)CO)CC1)NCc1cccnc1 | 1328778 | [O][=C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N14CCN3CC1.c16cccnc1.O=C2C4.C3(=O)CO.N25.C56 |
COC(=O)c1ccc(NC(=O)c2cccc(NC(C)=O)c2)s1 | 275181 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c19cccc7c1.c18ccc6s1.C38=O.C49=O.C5(C)=O.CO3.N46.N57 |
Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)no1 | 188510 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c17ccc(Cl)cc1.Cc1cc6no1.c15nnc7o1.C46=O.N45 |
CCC(CC)C1CCN(c2ccc3n[nH]c(=O)n3n2)C1 | 1459609 | [C][C][C][Branch1][Ring1][C][C][C][C][C][N][Branch1][P][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][Ring1][#C] | c14ccc2n[nH]c(=O)n2n1.C15CCN4C1.CCC5CC |
O=C(NCc1ccncc1)N(Cc1ccccc1)C1CC1 | 578241 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccncc1.c18ccccc1.O=C23.N356.C16CC1.N24.C47.C58 |
CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2F)n1N | 76164 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][N] | c16nnc7n1N.c17ccccc1F.CC4(C)C.C3(=O)C5.N34.S56 |
Cc1ccc2oc(C(=O)N3CCCC(c4noc(C)n4)C3)cc2n1 | 1872135 | [C][C][=C][C][=C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2oc6cc2n1.N15CCCC7C1.c17noc(C)n1.C56=O |
COCCNC(=O)N(Cc1ccco1)CC1CCCO1 | 663192 | [C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c19ccco1.C18CCCO1.C4C5.C23=O.N367.CO4.N25.C69.C78 |
Cc1cc(C)n(CC(C)CNC(=O)NCc2ccc3c(c2)OCO3)n1 | 633249 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | c19ccc2c(c1)OCO2.Cc1cc(C)n8n1.C8C(C)C6.C45=O.N46.N57.C79 |
CCn1cc(NC(=O)c2cccc(C)c2)c(C(N)=O)n1 | 63458 | [C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][C] | n17cc4c5n1.c16cccc(C)c1.C36=O.C5(N)=O.CC7.N34 |
COc1ccc(Cc2nc(-c3cccnc3)no2)cc1OC | 40040 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16nc8no1.c18cccnc1.CO4.C67.O5C |
Cc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)s1 | 288973 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccccc1.Cc1nnc6s1.C3(=O)C4.N45C.N36 |
CCC(C)NC(=O)CCC1COc2ccccc2O1 | 23228 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.C3(=O)CC5.CCC4C.N34 |
CCOc1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)c1 | 763823 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C4(=O)C1CC(=O)Nc2cc(F)ccc21.c16ccc7c(C)c1.CC5.O56.N47 |
C=CCN(CCO)C(=O)Nc1cc(F)c(OC)cc1OC | 1310769 | [C][=C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C] | c18cc(F)c4cc15.C=CC6.N267.C7CO.C23=O.N38.O4C.O5C |
CCCc1ccc(S(=O)(=O)NCC(C)C)cc1 | 259765 | [C][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c14ccc(S3(=O)=O)cc1.C2C(C)C.CCC4.N23 |
O=C(NCc1ccco1)c1sccc1S(=O)(=O)N1CCCC1 | 759963 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15sccc1S4(=O)=O.c16ccco1.N14CCCC1.O=C25.N23.C36 |
CC(C)CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1 | 1903191 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc5cn1C.CC(C)CC36.c16ccccc1.C24=O.C5(N)=O.N23 |
CC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCC1C | 802013 | [C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | S4(=O)(=O)c1ccccc1F.N12CCCCC1C.CC3C2=O.N34 |
CCc1nnc2n1CC(NC(=O)c1cnc3ccccc3n1)CC2 | 1553916 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c17nnc2n1CC5CC2.c16cnc2ccccc2n1.C46=O.CC7.N45 |
O=C(CCc1ccsc1)Oc1cccc(C(=O)NC2CC2)c1 | 621743 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c15cccc7c1.O=C3CC8.c18ccsc1.C47=O.C16CC1.O35.N46 |
Cn1cc(-c2cccc(CNC(=O)N3CCCC3CO)c2)cn1 | 1466699 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][=C][Ring1][P][C][=N][Ring2][Ring1][=Branch1] | c19cccc8c1.Cn1cc9cn1.N15CCCC17.C45=O.C68.N46.C7O |
Cc1cc(S(=O)(=O)N(CCO)CCO)c(F)cc1F | 1429658 | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][=C][Branch1][C][F][C][=C][Ring1][P][F] | Cc1cc(S4(=O)=O)c(F)cc1F.N234.C2CO.C3CO |
Cc1cccc(CNC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)n1 | 1296378 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | S6(=O)(=O)c1cnn(C)c1.Cc1cccc7n1.C3(=O)C5C.C47.N34.N56 |
CCCCNC(=O)Nc1ccc(OCC(F)(F)F)nc1 | 1657091 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c17ccc5nc1.C4C(F)(F)F.CCCC6.C23=O.N26.N37.O45 |
CCc1ccc(OCc2c(CO)nnn2C(C)C)cc1 | 841302 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c18ccc4cc1.c16c7nnn15.C5(C)C.CC8.O34.C36.C7O |
C#CCN1CCN(C(=O)NC(CC)c2c(C)noc2C)CC1 | 1365267 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.c17c(C)noc1C.C67CC.C#CC5.C34=O.N46 |
COCCN(Cc1ccco1)C(=O)c1cc2ccccc2s1 | 608522 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17cc2ccccc2s1.c18ccco1.C4C5.N356.C37=O.CO4.C68 |
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