SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C1CC1)N(C)C(=O)NCCOc1ccc2c(c1)OCO2 | 999734 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CC79.C19CC1.N37C.C34=O.C8C5.N48.O56 |
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NCc1ccccc1)CO2 | 137906 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)-c1c(cnn15)CO2.c16ccccc1.C5C3=O.N34.C46 |
Cc1cc(C)n(-c2cncc(NCC3(O)CCOCC3)n2)n1 | 1149390 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][N][=C][C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][=N][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c17cncc5n1.C16(O)CCOCC1.N45.C46 |
COc1ccc2c(c1)nc(CCO)n2-c1ccccc1F | 1881424 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring2][C][C][O][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccc2c(c1)nc4n25.c15ccccc1F.C4CO.CO3 |
Cc1cccc(OCCC(=O)Nc2ccc(C(=O)NC(C)C)cc2)c1 | 1843921 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1cccc6c1.c18ccc9cc1.C5CC3=O.C49=O.C7(C)C.O56.N38.N47 |
COc1ccc(SC(C)C(=O)NCc2ccoc2)cc1 | 670005 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc8cc1.C6(C)C3=O.c17ccoc1.CO4.S68.N35.C57 |
O=C(NCc1cnn2ccccc12)c1ccc2ncsc2c1 | 1081297 | [O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16cnn2ccccc12.c15ccc2ncsc2c1.O=C35.N34.C46 |
CCN1CC2(CCCN(C(=O)c3ccc[nH]3)C2)CCC1=O | 1034293 | [C][C][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N][C][C][C][Ring2][Ring1][C][=O] | N16CC2(CCCN4C2)CCC1=O.c15ccc[nH]1.C45=O.CC6 |
COc1ccnc(NC(=O)c2cccc3ccc(C)nc23)c1 | 1371052 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c17cccc2ccc(C)nc12.c15ccnc6c1.C47=O.CO5.N46 |
COCCNC(=O)CCNc1nc2ccccc2o1 | 1833419 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.C3(=O)CC6.C4C5.CO4.N35.N67 |
CC(C)CNC(=O)c1cccc(N2C(=O)C(C)CS2(=O)=O)c1 | 1609039 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][=C][Ring1][#C] | N16C(=O)C(C)CS1(=O)=O.c15cccc6c1.CC(C)C4.C35=O.N34 |
COc1cc2c(cc1OC)CN(C(=O)C1CC1C)CC2 | 886467 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][S] | c14cc2c(cc15)CN3CC2.C16CC1C.C36=O.CO4.O5C |
O=C(NCc1ccccc1F)C1CCN(c2cnccn2)CC1 | 102889 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17ccccc1F.C16CCN5CC1.c15cnccn1.O=C36.N34.C47 |
Cc1ccc(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 | 138544 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c16ccc7cc1.N15CCCCC1.C8C4=O.C57=O.N46 |
COc1cc(OC)c(CNC(=O)Nc2ccccc2F)c(OC)c1 | 629566 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15cc6c%10c7c1.c19ccccc1F.C34=O.CO5.O6C.C8%10.N38.N49.O7C |
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CC(C)C(C)(C)C | 1072974 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc(S(C)(=O)=O)ccc13.C2(=O)CC(C)C(C)(C)C.N23 |
CCN(C)C(=O)c1oc2c(Cl)cccc2c1C | 990427 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] | c15oc2c(Cl)cccc2c1C.N34C.C35=O.CC4 |
CCC(OC)C(=O)Nc1cnc2c(c1)c(C)nn2C | 688748 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c15cnc2c(c1)c(C)nn2C.CCC4C3=O.O4C.N35 |
O=C(Cc1ccc(-c2ccccc2)cc1)NCCC(O)c1ccco1 | 1145377 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | c16ccc7cc1.c17ccccc1.C4CC5O.c15ccco1.O=C3C6.N34 |
O=C(c1ccc2c(c1)ncn2-c1ccccc1)C1CC1 | 1708094 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14ccc2c(c1)ncn25.c15ccccc1.O=C34.C13CC1 |
Cc1ccc(Cn2cnc3c(sc4ncccc43)c2=O)cc1 | 1055713 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | n15cnc2c(sc3ncccc32)c1=O.Cc1ccc6cc1.C56 |
O=C(Nc1ccccc1)C1CNc2ccccc2O1 | 306410 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CNc2ccccc2O1.c14ccccc1.O=C35.N34 |
NC(=O)CCCNC(=O)c1cncc(Br)c1 | 566742 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.NC(=O)CCC3.C24=O.N23 |
CC=Cc1cc(C(=O)Nc2nccs2)cc(OC)c1OC | 1605907 | [C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | C=8c1cc7cc4c15.c16nccs1.C37=O.CC=8.N36.O4C.O5C |
Nc1ccc(C(=O)NCCc2ccccc2F)cc1 | 304398 | [N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | Nc1ccc5cc1.c16ccccc1F.C35=O.C4C6.N34 |
O=C1CCc2cc(NS(=O)(=O)c3cccs3)ccc2N1 | 1606773 | [O][=C][C][C][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | O=C1CCc2cc5ccc2N1.S4(=O)(=O)c1cccs1.N45 |
CN(CC(N)=O)S(=O)(=O)c1ccc(Br)cc1 | 1616369 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(Br)cc1.C2C(N)=O.CN23 |
CC1CN(C(=O)c2cc(-c3cccc(Cl)c3)no2)CCO1 | 1017192 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CCO1.c16cccc(Cl)c1.c15cc6no1.C45=O |
Cc1csc(C2CCCN(Cc3cn(C)nc3C)C2)n1 | 1920301 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16CCCN4C1.c15cn(C)nc1C.Cc1csc6n1.C45 |
CCCc1cc(C(=O)NCC(=O)NC2CC2)[nH]n1 | 589610 | [C][C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1][N][=Ring1][#C] | c18cc7[nH]n1.C5C4=O.CCC8.C37=O.C16CC1.N35.N46 |
Cc1cc(C)n2nc(SCC(=O)N3CCC(C)CC3)nc2n1 | 74370 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.N14CCC(C)CC1.C5C4=O.S56 |
Cc1ccc(F)cc1C(=O)NCc1nc2ccccc2[nH]1 | 822805 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.Cc1ccc(F)cc15.C35=O.N34.C46 |
Cc1ncc(C(=O)N(C)C)c(-c2ccc(CNC(=O)C3CC3)cc2)n1 | 225203 | [C][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][=N][Ring2][Ring1][Branch2] | Cc1ncc8c%10n1.c1%10ccc9cc1.C48=O.N4(C)C.C57=O.C17CC1.C69.N56 |
Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 | 282280 | [C][N][C][=Branch1][C][=O][S][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | Cn1c(=O)sc2cc5ccc21.c16ccc(Cl)cc1.C46=O.N45 |
CCCNC(=O)Nc1cccc(NC(=O)c2cccs2)c1 | 588507 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c17cccc8c1.c19cccs1.CCC6.C34=O.C59=O.N36.N47.N58 |
Cc1cc(C(C)(O)CNC(=O)Nc2ccc3c(c2)CCO3)c(C)o1 | 1106915 | [C][C][=C][C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | c17ccc2c(c1)CCO2.Cc1cc8c(C)o1.C8(C)(O)C6.C45=O.N46.N57 |
Cc1ccc2c(c1)NCC(=O)N2CCOc1cccc(N)c1 | 1130749 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1ccc2c(c1)NCC(=O)N2CC3.c14cccc(N)c1.O34 |
COCC1CCN(C(=O)c2cc(C)nc3c(C)c(C)ccc23)C1 | 1156458 | [C][O][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][=N][Ring1][Branch2][C][Ring2][Ring1][Ring2] | c16cc(C)nc2c(C)c(C)ccc12.C17CCN4C1.C46=O.CO5.C57 |
O=C(NCc1cccc(F)c1)N1CCCCCC1 | 610193 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c15cccc(F)c1.N13CCCCCC1.O=C23.N24.C45 |
CCCC(C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 | 950471 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | CCCC(C)C3=O.N14CCN6CC1.c16ncccn1.C5CC4=O.N35 |
CCOc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1 | 74037 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c16ccccc17.c18cnc(C)cn1.C3(=O)C5.C28=O.CC4.O46.N37.O25 |
Cc1ccc(CN(CCCO)C(=O)c2c[nH]c(=O)c(Cl)c2)s1 | 758718 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c16c[nH]c(=O)c(Cl)c1.Cc1ccc7s1.C5CCO.N345.C36=O.C47 |
CNC(=O)Cn1cc(-c2cnn(CCC(C)C)c2)cn1 | 1508270 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][C][C][=N][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][=N][Ring1][#C] | n14cc6cn1.c16cnn5c1.C5CC(C)C.C3(=O)C4.CN3 |
CCC(C)n1c2c(cc(C(C)(C)O)c1=O)CCCC2 | 1249778 | [C][C][C][Branch1][C][C][N][C][=C][Branch1][P][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch2][=O][C][C][C][C][Ring1][=C] | n13c2c(cc4c1=O)CCCC2.CCC3C.C4(C)(C)O |
COc1csc(C(=O)N(C)c2ccc(Br)cn2)c1 | 1215173 | [C][O][C][=C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][S] | c15ccc(Br)cn1.c14csc6c1.C36=O.N35C.CO4 |
CCc1ccc(OC)c(C(C#N)CC(=O)N(C)C)c1 | 1123764 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][P] | c14ccc3c5c1.C5(C#N)CC2=O.N2(C)C.CC4.O3C |
CN(C)S(=O)(=O)NCC#CCOc1cccc(Br)c1 | 1399636 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | CN(C)S(=O)(=O)N4.c13cccc(Br)c1.C4C#CC2.O23 |
COC(=O)c1oc2c(c1C(=O)OC)c1ccccc1n2C(C)=O | 49854 | [C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][Branch1][C][C][=O] | c15oc2c(c16)c1ccccc1n2C(C)=O.C35=O.C46=O.CO3.O4C |
Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N(C)C | 859066 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nn6c5c14.c16ccccc1.n15cccc1.C34=O.N3(C)C |
O=C(C1CC1)N1CCCC1c1nc2ccccc2s1 | 201544 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.N13CCCC15.O=C34.C14CC1 |
COc1ccc(F)c(-c2nc(Cn3cnc(C4CC4)n3)c(C)o2)c1 | 914582 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][C][=N][C][Branch1][S][C][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Branch1][C][C][O][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c15ccc(F)c9c1.c19nc7c(C)o1.n16cnc8n1.C18CC1.CO5.C67 |
Cc1[nH]c2ccccc2c1C(=O)NCCCOCC(F)(F)F | 1053659 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1[nH]c2ccccc2c17.C5C(F)(F)F.C6CC4.C37=O.N36.O45 |
COc1c(Cl)cccc1NC(=O)c1ccc(N2CCOC2=O)cc1 | 769713 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14c5cccc1Cl.c16ccc7cc1.N17CCOC1=O.C36=O.CO4.N35 |
COc1ccc2cc(CN(C)c3cncc(-n4cccn4)n3)ccc2c1 | 646783 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c15ccc2cc8ccc2c1.c17cncc9n1.n19cccn1.N67C.CO5.C68 |
COc1ccc(CNC(=O)CNC(=O)c2cc3occc3n2C)cc1 | 541972 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1] | c19cc2occc2n1C.c16ccc%10cc1.C4(=O)C8.C59=O.CO6.C7%10.N47.N58 |
CCOC(=O)C1CCN(C(=O)NCc2cscn2)CC1 | 725842 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][#C] | C18CCN4CC1.c19cscn1.C38=O.C45=O.CC6.O36.N57.C79 |
CCC1C(=O)NCCN1Cc1cc(=O)oc2cc(OC)ccc12 | 1117548 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][Ring1][Branch2] | c16cc(=O)oc2cc3ccc12.C15C(=O)NCCN14.CC5.C46.O3C |
O=C(NCC1CCCO1)C1Cc2cc(Cl)ccc2O1 | 438669 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | C15Cc2cc(Cl)ccc2O1.C16CCCO1.O=C35.N34.C46 |
CC(C)Cc1cc(CNC(=O)c2scc3c2OCCO3)no1 | 918842 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | c16scc2c1OCCO2.c17cc8no1.CC(C)C7.C46=O.C58.N45 |
Cc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 | 161503 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S] | c15ccc(C#N)cc1.Cc1ccccc14.N14CCN3CC1.C35=O |
CN(Cc1ccc2c(c1)CC(C)(C)O2)C(C(N)=O)c1cccc(F)c1 | 1436295 | [C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc2c(c1)CC(C)(C)O2.c16cccc(F)c1.C46C(N)=O.CN34.C35 |
CNC(=O)COc1ccc(-c2nc(C)cs2)cc1N | 1129566 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][N][N] | c15ccc6cc1N.c16nc(C)cs1.C3(=O)C4.CN3.O45 |
CC(C)C(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 | 1897735 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15ccnc6n1.N16CCOCC1.CC(C)C4=O |
CCc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)[nH]n1 | 1758677 | [C][C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring2] | c15nc2c(s1)C(=O)CC(C)(C)C2.c17cc6[nH]n1.C46=O.CC7.N45 |
CCOC(=O)C1CCCN(C(=O)c2cn(C)c3ccccc23)C1 | 338984 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c18cn(C)c2ccccc12.C17CCCN5C1.C47=O.C58=O.CC6.O46 |
CCCNc1nc(-c2csc(N3CCOCC3)n2)cs1 | 1250662 | [C][C][C][N][C][=N][C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][=C][S][Ring1][S] | c15nc7cs1.c17csc6n1.N16CCOCC1.CCC4.N45 |
O=C(NCCNc1ncccn1)C1CCN(c2ncccn2)CC1 | 1845653 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C18CCN7CC1.c16ncccn1.c17ncccn1.O=C38.C4C5.N34.N56 |
CC(C(=O)Nc1ccc(-c2cccc(F)c2)cc1)n1ccnc1 | 299989 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][N][C][=C][N][=C][Ring1][Branch1] | c14ccc6cc1.c16cccc(F)c1.CC5C3=O.n15ccnc1.N34 |
CC(=O)c1cccc(NCC(=O)N2CCSc3ccccc32)c1 | 410088 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N14CCSc2ccccc21.c17cccc6c1.C5C4=O.CC7=O.N56 |
Cc1cc(C(=O)CCC(=O)NCCc2ccccn2)c(C)s1 | 236890 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc5c(C)s1.C5(=O)CCC3=O.c16ccccn1.C4C6.N34 |
CCN1CCCCC1C(=O)OCC(=O)NC1CCCC1 | 998932 | [C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | N15CCCCC17.C16CCCC1.C4C3=O.C27=O.CC5.O24.N36 |
Cc1nc(NC(=O)Cc2ccc(F)c(F)c2)n(C)n1 | 1562302 | [C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][C] | c15ccc(F)c(F)c1.Cc1nc4n(C)n1.C3(=O)C5.N34 |
CCc1noc(CC)c1CC(=O)Nc1ccc(C(=O)OC)cc1 | 1292282 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c16noc7c18.c14ccc5cc1.C8C3=O.C25=O.CC6.C7C.N34.O2C |
CCC(CC)C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 | 732237 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | CCC(CC)C3=O.c17ccc6cc1.N14CCCCC1.C46=O.N35.C57 |
Cc1nc(CNC(=O)NCc2ccccn2)oc1C | 657470 | [C][C][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=Ring1][P][C] | Cc1nc7oc1C.c18ccccn1.C34=O.C57.N35.N46.C68 |
CC1COCC(C)N1CCC(=O)Nc1ccc(Cl)cc1F | 1153773 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | CC1COCC(C)N13.c14ccc(Cl)cc1F.C3CC2=O.N24 |
CCN(CC)C(=O)C1CCN(C(=O)Cc2ccc[nH]2)CC1 | 1375974 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C] | C17CCN4CC1.c18ccc[nH]1.C4(=O)C8.N356.C37=O.CC5.C6C |
CC(COc1ccccc1F)NC(=O)NCC1CC1 | 1658839 | [C][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | c15ccccc1F.CC6C4.C23=O.C18CC1.O45.N26.N37.C78 |
CCC(C)NC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3 | 1622900 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][#Branch2] | c17ccc2nc3n(c(=O)c2c1)CCCC3.CCC6C.C45=O.N46.N57 |
CCc1nnc(NC(=O)NCCCOc2ccc(F)cc2)s1 | 815195 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | c16ccc(F)cc1.c19nnc8s1.C7CC5.C34=O.CC9.N38.N47.O56 |
CC(C)(C)OC(=O)N1CCCC(Sc2ccncc2)C1 | 970799 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N] | N14CCCC6C1.c17ccncc1.CC5(C)C.C34=O.O35.S67 |
Cc1occc1C(=O)NCCC(O)(c1ccccc1)C(F)(F)F | 824943 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C3CC5(O)C(F)(F)F.Cc1occc14.c15ccccc1.C24=O.N23 |
Cc1cnn(CCC(=O)N(C)c2ccc(Cl)cn2)c1 | 1019601 | [C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring2][Ring1][C] | c14ccc(Cl)cn1.Cc1cnn5c1.C5CC3=O.N34C |
COc1ccc(OCC(=O)NCc2nnc3n2CCCC3)cc1 | 550315 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19nnc2n1CCCC2.c16ccc7cc1.C5C4=O.CO6.O57.N48.C89 |
CCCS(=O)(=O)N1CCc2onc(-c3ccc(Cl)cc3)c2C1 | 301181 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S] | N14CCc2onc5c2C1.c15ccc(Cl)cc1.CCCS4(=O)=O |
COc1cc2scc(CCNC(C)=O)c2cc1O | 512327 | [C][O][C][=C][C][S][C][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][=Ring1][O][C][=C][Ring1][#C][O] | c14cc2scc6c2cc1O.C6C5.C3(C)=O.CO4.N35 |
CN(Cc1ccc(O)cc1)C(=O)CNC(=O)c1cc(F)cc(F)c1 | 1578251 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16cc(F)cc(F)c1.c17ccc(O)cc1.C2(=O)C5.CN24.C36=O.C47.N35 |
COCCCN(C)S(=O)(=O)Cc1ccccc1 | 1749018 | [C][O][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.S4(=O)(=O)C5.C2CC3.N34C.CO2 |
CC(=O)c1ccc(C#CCNC(=O)Cn2ccc3ccccc32)cc1 | 1522136 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C#CC5)cc1.n17ccc2ccccc21.C4(=O)C7.CC6=O.N45 |
Cc1cc(C(=O)NC2CCCc3ccccc32)c(C)o1 | 1592801 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | N4C1CCCc2ccccc21.Cc1cc5c(C)o1.C45=O |
COc1ccccc1S(=O)(=O)Nc1cc(N)ccc1Cl | 501920 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c12ccccc1S3(=O)=O.c14cc(N)ccc1Cl.CO2.N34 |
CCOc1ccc(Br)cc1NC(=O)CNC(=O)NC | 1376337 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C] | c16ccc(Br)cc18.C2(=O)C7.C34=O.CC5.O56.N28.N37.N4C |
CCCc1cc(C(=O)NCc2cn[nH]c2)sc1C | 1639852 | [C][C][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][S][C][=Ring1][=C][C] | c16cc5sc1C.c17cn[nH]c1.CCC6.C35=O.N34.C47 |
OC(CNc1cccc(F)c1)c1ccc2c(c1)OCCO2 | 426616 | [O][C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14cccc(F)c1.OC5C3.N34 |
CCC(CC)NC(=O)CNc1cccc(C)c1C(N)=O | 655805 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15cccc(C)c16.CCC3CC.C2(=O)C4.C6(N)=O.N23.N45 |
O=C(CSc1nnnn1C1CC1)Nc1ccc2[nH]ncc2c1 | 1053769 | [O][=C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]ncc2c1.c17nnnn16.O=C3C4.C16CC1.S47.N35 |
CCS(=O)(=O)NCc1ccc(N2CCc3ccccc3C2)nc1 | 741091 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][S] | N16CCc2ccccc2C1.c17ccc6nc1.CCS5(=O)=O.N45.C47 |
CCc1nc(C)ccc1OCC(=O)N1CCCC2(CCOC2)C1 | 1406399 | [C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] | N13CCCC2(CCOC2)C1.c16nc(C)ccc15.C4C3=O.CC6.O45 |
COc1cncc(C(=O)NCc2ccccc2Br)c1 | 867213 | [C][O][C][=C][N][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][P] | c14cncc6c1.c17ccccc1Br.C36=O.CO4.N35.C57 |
CC(C)(C)NC(=O)c1ccc(-c2ccc(F)cc2F)nc1N | 1133239 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=C][Ring1][=C][N] | c15ccc6nc1N.c16ccc(F)cc1F.CC4(C)C.C35=O.N34 |
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