SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(N)c2cc(C(F)(F)F)nn(C)c2=O)cc1 | 1144001 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring2] | c15cc3nn(C)c1=O.Cc1ccc4cc1.C3(F)(F)F.C45N |
Cc1cccc(C(C)C)c1NCc1nsc(N(C)C)n1 | 1341944 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2] | Cc1cccc6c14.c15nsc3n1.C6(C)C.N3(C)C.N24.C25 |
COc1ccc(S(=O)(=O)CC(=O)N2CCCC(C)C2)cc1 | 635219 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S(=O)(=O)CC3=O)cc1.N13CCCC(C)C1.CO4 |
Cc1cnc(C(=O)Oc2ccc3ccccc3c2)cn1 | 127465 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c15ccc2ccccc2c1.Cc1cnc6cn1.C46=O.O45 |
O=C(CSc1nncs1)N1CCN(Cc2ccccc2)CC1 | 1875250 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16ccccc1.c17nncs1.O=C3C5.S57.C46 |
O=c1[nH]c2cc(S(=O)(=O)N3Cc4cncnc4C3)ccc2o1 | 1930529 | [O][=C][NH1][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | O=c1[nH]c2cc(S5(=O)=O)ccc2o1.N15Cc2cncnc2C1 |
Cc1ccccc1CNC(=O)N1CCCCC1CCN1CCCC1=O | 1008874 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccccc17.N13CCCCC16.N15CCCC1=O.C23=O.C6C5.C47.N24 |
CCOc1ccc(C(NS(=O)(=O)N(C)C)c2ccccc2)cc1 | 410757 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.N5S(=O)(=O)N(C)C.c17ccccc1.C567.CC3.O34 |
COC(=O)Cc1ccc(OCc2noc(-c3cccs3)n2)cc1 | 1117761 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17noc9n1.c19cccs1.C4(=O)C8.CO4.O56.C57 |
C=CCNC(=O)c1sc(N2CCCCC2)nc1N | 347994 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][N] | c16sc5nc1N.N15CCCCC1.C=CC4.C36=O.N34 |
CC(C)COC1CCN(C(=O)C(C)NC(=O)OC(C)(C)C)CC1 | 908132 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C] | C17CCN3CC1.C3(=O)C8C.CC(C)C5.C6(C)(C)C.C24=O.O57.N48.O26 |
COc1ccccc1C(=O)c1c(C)[nH]c2ccc(F)cc12 | 555886 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1] | c15c(C)[nH]c2ccc(F)cc12.c13ccccc14.C45=O.CO3 |
O=C(NCCCSc1ccccc1)c1cnc2ccccc2n1 | 133960 | [O][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16cnc2ccccc2n1.c17ccccc1.C4CC5.O=C36.N34.S57 |
Cc1cc(=O)[nH]c(SCc2nc(-c3cccs3)no2)n1 | 1594582 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][S][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)[nH]c6n1.c15nc7no1.c17cccs1.S46.C45 |
COC(=O)c1ccccc1NS(=O)(=O)c1ccccc1C#N | 196811 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S3(=O)(=O)c1ccccc1C#N.c15ccccc14.C25=O.CO2.N34 |
O=C1C2c3ccccc3CCN2C(=O)CN1CCc1ccccc1 | 21585 | [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Ring1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2c3ccccc3CCN2C(=O)CN14.c15ccccc1.C4C5 |
CCOc1cc(N)c(NC(=O)CC(C)C)cc1OCC | 1129837 | [C][C][O][C][=C][C][Branch1][C][N][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][C] | c15cc(N)c7cc16.C2(=O)CC(C)C.CC3.O35.N27.O46.C4C |
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)c(C)n1Cc1ccco1 | 360451 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5c(C)n16.c14ccc(F)c(F)c1.c17ccco1.C35=O.N34.C67 |
O=C(CSc1ccc(Cl)cc1)Nc1nncs1 | 54098 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][N][=C][S][Ring1][Branch1] | c15ccc(Cl)cc1.c14nncs1.O=C2C3.S35.N24 |
COc1ccc(-c2nn3cc(N)nc3s2)cc1OC | 1760463 | [C][O][C][=C][C][=C][Branch1][S][C][=N][N][C][=C][Branch1][C][N][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][O][C] | c16nn2cc(N)nc2s1.c14ccc6cc15.CO4.O5C |
CCN(CC)C(=O)c1cn(C2CCC(NC(=O)C(C)C)CC2)nn1 | 272975 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][N][N][=N][Ring1][P] | C19CCC7CC1.c18cn9nn1.C4(=O)C(C)C.N356.C38=O.CC5.C6C.N47 |
COC(=O)CCNC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 | 445589 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring1][=C] | n17nc(C)c(Cl)c1C.c16ccc7cc1.C3(=O)CC5.C46=O.CO3.N45 |
CN(Cc1ncnn1C)C(=O)NCc1ccnc(OC2CCC2)c1 | 1345821 | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c1%10ccnc5c1.c19ncnn1C.C16CCC1.CN37.C34=O.C79.N48.C8%10.O56 |
CCOC1CCCN(C(=O)c2sccc2-n2cnnn2)C1 | 984880 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1][C][Ring2][Ring1][C] | C15CCCN3C1.c16sccc17.n17cnnn1.C36=O.CC4.O45 |
Cc1nn2c(CNC(=O)c3cccc(C#N)c3)c(C)nc2s1 | 871007 | [C][C][=N][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c7c(C)nc2s1.c16cccc(C#N)c1.C46=O.C57.N45 |
Nc1ncnc(SCC(=O)NCc2cccs2)n1 | 513127 | [N][C][=N][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | Nc1ncnc7n1.c16cccs1.C5C3=O.S57.N34.C46 |
Cc1cc(C)cc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)c1 | 330513 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | Cc1cc6cc(C)c1.N16CC5CC1=O.N14CCN(C)CC1.C45=O |
CC(C)(C)c1nc(CN2CCN(C(=O)c3cc[nH]n3)CC2)cs1 | 1666703 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | N15CCN4CC1.c17nc8cs1.c16cc[nH]n1.CC7(C)C.C46=O.C58 |
COc1ccccc1OCCC(=O)N1CCc2ccc(Cl)cc2C1 | 1738752 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.c15ccccc16.C4CC3=O.CO5.O46 |
CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCCC1 | 768630 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c17ccccc15.C16CCCC1.CC4(C)C.C27=O.C36=O.N24.N35 |
CC(C)CC(=O)NC1CC(=O)N(c2ccc(Cl)cc2)C1 | 92278 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | C14CC(=O)N5C1.c15ccc(Cl)cc1.CC(C)CC3=O.N34 |
CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccccn2)c1 | 193900 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | S5(=O)(=O)c1ccc(C)c7c1.c16ccccn1.C37=O.CC4.N45.N36 |
CN(C)C(=O)CCNC(=O)NC(C(N)=O)c1ccccc1 | 1218499 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C2(=O)CC5.C67C(N)=O.CN2C.C34=O.N35.N46 |
Cc1ccc(CCN2CC(C(=O)NC(C)C)CC2=O)cc1 | 15111 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.N16CC5CC1=O.C7C6.C35=O.C4(C)C.N34 |
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)COC)c1 | 907672 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc(Cl)c5c1.C4(C)C3.C25=O.N24.O3C |
Cc1cc(N2CCC(C(N)=O)C2)n2nc(C(F)(F)F)nc2n1 | 731058 | [C][C][C][=C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][N][=Ring2][Ring1][Branch1] | Cc1cc3n2nc5nc2n1.N13CCC4C1.C5(F)(F)F.C4(N)=O |
N#CC(CC(=O)NCC1CCCO1)c1cccnc1 | 1123713 | [N][#C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#CC5CC2=O.c15cccnc1.C14CCCO1.N23.C34 |
Cn1c(=O)oc2ccc(NCCOc3cccc(F)c3)cc21 | 1881846 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][Ring2][Ring1][Branch1] | Cn1c(=O)oc2ccc7cc21.c15cccc(F)c1.C6C4.N67.O45 |
COc1cc(O)ccc1C(N)C(=O)NCCC(C)C | 1724922 | [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | c13cc(O)ccc15.C5(N)C2=O.C4CC(C)C.CO3.N24 |
CCc1ccc(NC(=O)Cc2nc3ccc(OC)cc3c(=O)[nH]2)cc1 | 853441 | [C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c17nc2ccc5cc2c(=O)[nH]1.c18ccc6cc1.C4(=O)C7.CC8.N46.O5C |
COCCN1CCN(c2c3c(nc4ncnn24)CCC3)CC1 | 1800616 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][C] | c17c2c(nc3ncnn13)CCC2.N16CCN7CC1.C5C6.CO5 |
COc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(Cl)c1 | 921869 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | c15ccc6c(Cl)c1.c17ccc8cc1.n18cccn1.C47=O.CO5.N46 |
CCNC(=O)CNC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1 | 542076 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][=C] | c19cc8n(C)n1.C1%10CCCC1.C3(=O)C7.C49=O.C5%10=O.CC6.N36.N47.N58 |
CC(NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1cnn(C)c1 | 1904226 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c16ccccc1Cl.c14c[nH]nc16.c15cnn(C)c1.CC35.C24=O.N23 |
O=c1[nH]c(-c2cnccn2)nc2c1CN(Cc1ccccc1F)CC2 | 303852 | [O][=C][NH1][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | O=c1[nH]c5nc2c1CN3CC2.c14ccccc1F.c15cnccn1.C34 |
CCSc1nc2nccc(-c3ccccc3Cl)n2n1 | 878179 | [C][C][S][C][N][=C][N][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][=N][N][=Ring1][S] | c15nc2nccc6n2n1.c16ccccc1Cl.CC4.S45 |
COC(=O)C(CC(C)C)NC(=O)Cc1ccc(F)cc1 | 40168 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2(=O)C4CC(C)C.c15ccc(F)cc1.C3(=O)C5.CO2.N34 |
CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c(N)c1C#N | 1257688 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][N][=C][Ring1][=C][C][#N] | c15nn6c(N)c1C#N.c16cc(Cl)cc(Cl)c1.C35=O.CC4.O34 |
COc1ccccc1C(C)NC(=O)c1cnn(C)c1-n1cccc1 | 1544313 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1] | c13ccccc16.c15cnn(C)c17.n17cccc1.C46C.C25=O.CO3.N24 |
CNC(=O)Cc1c(C)nc(SC(C)c2ccccc2)[nH]c1=O | 1641257 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=C][S][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][S][=O] | c15c(C)nc7[nH]c1=O.c16ccccc1.C3(=O)C5.C46C.CN3.S47 |
O=C(CCc1ccncc1)N1CCCC(c2ccn[nH]2)C1 | 1698218 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.c14ccncc1.O=C3CC4.c15ccn[nH]1 |
Cc1nc(C)c(C(=O)NC(C)c2ccc(F)c(Cl)c2)s1 | 665672 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c16ccc(F)c(Cl)c1.Cc1nc(C)c5s1.C35=O.C46C.N34 |
COC(=O)C1CC(=O)N(c2ccc(Cl)cc2Cl)C1 | 1652749 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring1][=C] | c15ccc(Cl)cc1Cl.C14CC(=O)N5C1.C34=O.CO3 |
COC(=O)N(C)CC(=O)NCc1cc(OC)ccc1Br | 622831 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br] | c18cc5ccc1Br.C6C4=O.C23=O.N36C.CO2.N47.C78.O5C |
O=C(Nc1ccccc1C(=O)NCCCO)c1ccco1 | 102667 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc17.c16ccco1.C4CCO.O=C26.C37=O.N25.N34 |
CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCOC1 | 982078 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1] | c16ccc(F)cc1.C17CCOC1.C5C2=O.CC4C.N345.C37=O.N26 |
O=C(CN1CCOCC1)NC(c1ccc(F)cc1)c1cccs1 | 367731 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c16ccc(F)cc1.N13CCOCC1.c15cccs1.O=C2C3.C456.N24 |
Cc1ncc(CNC(=O)NCc2cccc(C(F)(F)F)c2)s1 | 1760242 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c18cccc9c1.Cc1ncc7s1.C9(F)(F)F.C34=O.C57.N35.N46.C68 |
CCOc1ccc(Nc2ncnc3c(C)nn(CC)c23)cc1 | 1929076 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][Ring1][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ncnc2c(C)nn8c12.c15ccc7cc1.CC4.O45.N67.C8C |
CCCC(CCC)N1Cc2c(C(=O)OC)cc(N)cc2C1=O | 1318413 | [C][C][C][C][Branch1][Ring2][C][C][C][N][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][N][C][=C][Ring1][O][C][Ring1][=C][=O] | N15Cc2c4cc(N)cc2C1=O.CCCC5CCC.C34=O.O3C |
CNC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 | 361427 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cccc(S4(=O)=O)c1.c15cccc(Cl)c1.C36=O.N45C.CN3 |
O=C(OCc1cccc2c1OCCO2)c1cnn2cccnc12 | 851632 | [O][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c16cccc2c1OCCO2.c15cnn2cccnc12.O=C35.O34.C46 |
CCC(COC)NC(=O)c1cccc(Cl)c1Cl | 1209839 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.CCC4C3.C25=O.O3C.N24 |
O=C(NCC(F)(F)F)C1CNc2ccccc2O1 | 305497 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CNc2ccccc2O1.C4C(F)(F)F.O=C35.N34 |
Cc1cnc(C(=O)NCCc2ccccc2)c2cccc(N)c12 | 1531215 | [C][C][=C][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1cnc5c2cccc(N)c12.c16ccccc1.C35=O.C4C6.N34 |
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2nccs2)n[nH]1 | 1924239 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#C] | Cc1nn(C)c(C)c17.c17cc5n[nH]1.c16nccs1.C35=O.C4C6.N34 |
CCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1 | 1842845 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | n17c(C)c(C)sc1=O.c15ccc6cc1.C3(=O)C7.CC4.O45.N36 |
COc1ccc(-c2nc3ccccc3n2C)c(N)c1 | 1246621 | [C][O][C][=C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][N][=C][Ring1][P] | c15nc2ccccc2n1C.c14ccc5c(N)c1.CO4 |
c1cn(-c2ccc(CN3CCOC4CCCC43)cc2)cn1 | 1225998 | [C][=C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][S][C][=N][Ring2][Ring1][Branch1] | N15CCOC2CCCC21.c17ccc6cc1.c1cn7cn1.C56 |
O=C(NCCN1CCOCC1)C1CNc2ccccc2O1 | 1618620 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C16CNc2ccccc2O1.N15CCOCC1.O=C36.C4C5.N34 |
O=C(NCc1cccs1)C1CC2OCCC2N(c2ncccn2)C1 | 1489128 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | C16CC2OCCC2N5C1.c15ncccn1.c17cccs1.O=C36.N34.C47 |
CCCS(=O)(=O)N1CCCc2ccc(NC(=O)CC)cc21 | 294520 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][Ring1][#C] | N14CCCc2ccc5cc21.CCCS4(=O)=O.C3(=O)CC.N35 |
COCc1cccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c1 | 1119111 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c18cccc6c1.c17nc(C)c(C)s1.C57(C)C.C36=O.CO4.C48.N35 |
CCC(=O)N1CCC2(CC1)N=C(c1cccc(OC)c1)C(=O)N2 | 282963 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S] | N13CCC2(CC1)N=C(c1cccc4c1)C(=O)N2.CCC3=O.O4C |
Cc1noc(C)c1CCC(=O)OCc1ccccn1 | 820094 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1noc(C)c15.c14ccccn1.C5CC2=O.O23.C34 |
Cc1ccc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)c(=O)[nH]1 | 1271728 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | c16ccc2nc8oc2c1.Cc1ccc7c(=O)[nH]1.C57=O.C18CC1.N56 |
Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)[nH]n1 | 629903 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][NH1][N][=Ring1][P] | c16ccc(Cl)cc1Cl.Cc1cc5[nH]n1.C35=O.N34.C46 |
O=C(Nc1ccc(NCCO)c(C(F)(F)F)c1)c1ccco1 | 1704206 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][Branch1][N][C][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc5c7c1.c16ccco1.C7(F)(F)F.O=C26.C3CO.N24.N35 |
Cc1ccc(C)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1 | 1821362 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | C16(C)Oc2ccccc2NC1=O.Cc1ccc(C)c5c1.C46=O.N45 |
Cc1cccc(C(=O)OC(C(N)=O)c2ccccc2)c1 | 440414 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16ccccc1.C46C(N)=O.C35=O.O34 |
N#Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1 | 729227 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Ring1][P] | N#Cc1ccc4nc1.c15ccc(Cl)c(Cl)c1.C35=O.N34 |
O=C(c1ccccc1)C1CCN(C(=O)Cc2ccccc2)CC1 | 714019 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | C14CCN3CC1.c15ccccc1.c16ccccc1.C3(=O)C6.O=C45 |
COc1ccc(NC(=O)c2cnc3cc[nH]c3c2)cc1OC | 1168213 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c18cnc2cc[nH]c2c1.c15ccc7cc16.C48=O.CO5.N47.O6C |
O=C(CN(C(=O)C1CC1c1ccc(F)cc1)C1CC1)NC1CC1 | 1458681 | [O][=C][Branch2][Ring1][#C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Ring1][Ring1] | c18ccc(F)cc1.O=C2C4.C17CC18.N345.C37=O.C15CC1.C16CC1.N26 |
COc1ccc(-n2cc(CNC(=O)c3cccc(F)c3F)nn2)cc1 | 1301827 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17cccc(F)c1F.c15ccc9cc1.n19cc8nn1.C47=O.CO5.C68.N46 |
Cc1ccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)cn1 | 1648017 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | c17ccc(F)c8c1.Cc1ccc9cn1.C6(C)(C)C.C49=O.C35=O.N47.N58.O36 |
COCC(O)CN(C)C(=O)CCc1ccccc1Cl | 570898 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.C3C(O)C4.C2(=O)CC5.N24C.CO3 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CCOCC1 | 1704321 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][C][C][O][C][C][Ring1][=Branch1] | c13cc5c[nH]c1=O.C14CCOCC1.C5(F)(F)F.O=C24.N23 |
COC(=O)C1CC(Nc2nc(C(C)(C)C)nc3c2cnn3C)CN1 | 1870913 | [C][O][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch2][C][=N][N][Ring1][Branch1][C][C][N][Ring2][Ring1][Ring2] | c15nc8nc2c1cnn2C.C17CC6CN1.C8(C)(C)C.C47=O.CO4.N56 |
CCC(C)NC(=O)Cn1nc(C)cc1-c1ccco1 | 107570 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | n14nc(C)cc15.c15ccco1.CCC3C.C2(=O)C4.N23 |
COCCN1CCN(C(=O)c2cc3ccc(C)cc3[nH]2)CC1=O | 1420414 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | c16cc2ccc(C)cc2[nH]1.N17CCN4CC1=O.C5C7.C46=O.CO5 |
COc1c(C)cc(Br)c(C)c1C(N)=O | 782580 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O] | c12c(C)cc(Br)c(C)c13.C3(N)=O.CO2 |
Cc1cc(C)c(C)c(S(=O)(=O)NC(C)C2CCCO2)c1C | 266951 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c(C)c(S4(=O)=O)c1C.C15CCCO1.C35C.N34 |
CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)nc1 | 361177 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c15ccc(F)cc1.c17ccc6nc1.N16CCOCC1.CC4C3=O.O45.N37 |
Cc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1N(C)C | 862471 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2][N][Branch1][C][C][C] | Cc1ccc5cc16.c17cc8on1.c18cccnc1.C47=O.N6(C)C.N45 |
COc1ccc(-n2ccc(C(=O)NCc3cscn3)n2)cc1 | 718982 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.n19ccc7n1.c18cscn1.C47=O.CO5.N46.C68 |
NC(=O)COc1nc(N2CCCCC2)nc(N2CCCCC2)n1 | 14196 | [N][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14nc5nc6n1.N15CCCCC1.N16CCCCC1.NC(=O)C3.O34 |
CCn1cnc2cc(NC(=O)c3ccnc(N(C)C)c3)ccc21 | 1618844 | [C][C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18cnc2cc6ccc21.c17ccnc5c1.C47=O.N5(C)C.CC8.N46 |
CC1CCCC1NC(=O)C1CC(O)CN1C(=O)OC(C)(C)C | 1728705 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C17CC(O)CN14.CC1CCCC16.C5(C)(C)C.C37=O.C24=O.N36.O25 |
C=CCc1ccccc1OCC#CCNC(=O)c1cn(C)nc1OC | 1740127 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C] | c18ccccc15.c17cn(C)nc14.C3C#CC6.C=CC8.C27=O.O35.N26.O4C |
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