SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)C(C#N)C(C#N)c1ccc(OC)c(OC)c1 | 50853 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C2(=O)C(C#N)C6C#N.c16ccc4c5c1.CC3.O23.O4C.O5C |
COc1cc(OC)cc(C(=O)NC(C#N)c2ccccc2F)c1 | 715344 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | c14cc5cc7c1.c18ccccc1F.C68C#N.C37=O.CO4.O5C.N36 |
Cc1noc2ncnc(N3CCCC(c4nnc5ccccn45)C3)c12 | 1451988 | [C][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1noc2ncnc6c12.c17nnc2ccccn12.N16CCCC7C1 |
CCc1nc(CC(=O)NC(C)c2ccncc2)cs1 | 753384 | [C][C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][P] | c15nc6cs1.c17ccncc1.C6C3=O.C47C.CC5.N34 |
COCCN1CCOC2CN(C(=O)c3ccn(C)n3)CC21 | 1516994 | [C][O][C][C][N][C][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=N][Ring1][P] | N16CCOC2CN4CC21.c17ccn(C)n1.C5C6.C47=O.CO5 |
Cn1ccnc1SCCCn1c(=O)[nH]c2ccccc21 | 1625766 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14c(=O)[nH]c2ccccc21.Cn1ccnc15.C3CC4.S35 |
O=C(CCC(=O)N1CCOCC1)N=c1[nH]nc2ccccn12 | 1060011 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | O=C(CCC3=O)N=c1[nH]nc2ccccn12.N13CCOCC1 |
Cc1ccc(C(=O)CCC(=O)NCc2ccccc2C)s1 | 940500 | [C][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][Ring1][=Branch1][C][S][Ring2][Ring1][Ring2] | C5(=O)CCC3=O.c16ccccc1C.Cc1ccc5s1.N34.C46 |
CCc1cc(N)c2oc(C(=O)NC(C)CC)cc(=O)c2c1 | 1132599 | [C][C][C][=C][C][Branch1][C][N][=C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c16cc(N)c2oc5cc(=O)c2c1.C4(C)CC.C35=O.CC6.N34 |
Cc1csc(N(C(=O)CNC(=O)C(C)(C)C)c2ccccc2)n1 | 172883 | [C][C][=C][S][C][Branch2][Ring1][#C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1csc6n1.C4(=O)C(C)(C)C.c17ccccc1.C3(=O)C5.N367.N45 |
Cc1cc(O)ccc1NC(=O)Nc1ccc(-n2cccn2)nc1 | 1756477 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] | Cc1cc(O)ccc15.c16ccc7nc1.n17cccn1.C34=O.N35.N46 |
CCCCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1F | 612135 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1ccc(F)cc1F.CCCC2.C3C(N)=O.N234 |
COc1cccc(Cn2nccc2NC(=O)c2ccoc2C)c1OC | 964623 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c14cccc9c15.n18nccc16.c17ccoc1C.C37=O.CO4.C89.N36.O5C |
O=C(Oc1cccc(Cl)c1)c1cccc(-n2cccn2)n1 | 1184201 | [O][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c14cccc(Cl)c1.c15cccc6n1.n16cccn1.O=C35.O34 |
COC(=O)c1ccc(NC(=O)C2CCCN2S(C)(=O)=O)cc1 | 182820 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C] | c18ccc6cc1.C17CCCN15.S5(C)(=O)=O.C38=O.C47=O.CO3.N46 |
COc1nccc(N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1C#N | 1157875 | [C][O][C][=N][C][=C][C][Branch2][Ring1][=N][N][C][C][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][#N] | N16CCCC2(CCC(=O)N7C2)C1.c15nccc6c1C#N.C17CC1.CO5 |
COCCSc1nnc(NC(=O)c2cccs2)s1 | 1767647 | [C][O][C][C][S][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N] | c18nnc6s1.c17cccs1.C4C5.C37=O.CO4.S58.N36 |
Cn1nc(C(=O)NCCc2ccc(F)cc2)ccc1=O | 193654 | [C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][C][=O] | Cn1nc5ccc1=O.c16ccc(F)cc1.C35=O.C4C6.N34 |
COc1cc(C(=O)NC(C)c2noc(C)n2)ccc1C | 1340933 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][C] | c14cc6ccc1C.c17noc(C)n1.C36=O.C57C.CO4.N35 |
N#CCOc1cccc(CC(=O)Nc2cccc3cn[nH]c23)c1 | 1342721 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c17cccc2cn[nH]c12.c16cccc8c1.C8C4=O.N#CC5.O56.N47 |
CCC(C)C(=O)NCC(=O)N(C)c1ccc(F)c(F)c1 | 668109 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.CCC(C)C2=O.C4C3=O.N35C.N24 |
CC(NC(=O)NCc1ccc(Cl)cc1)C(=O)NCc1ccccc1 | 773985 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc(Cl)cc1.c19ccccc1.CC5C4=O.C23=O.N25.N36.C68.N47.C79 |
O=C(NCCCn1cnc2ccccc21)C1(c2ccccc2)CC1 | 965945 | [O][=C][Branch2][Ring1][C][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | n16cnc2ccccc21.c17ccccc1.C4CC6.C157CC1.O=C35.N34 |
Cc1occc1CN(C)C(=O)Nc1ccc(C(C)(C)C)nn1 | 1732791 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2] | c15ccc6nn1.Cc1occc17.C6(C)(C)C.N24C.C23=O.C47.N35 |
COC(=O)CC(NC(=O)Cc1ccc(C)nc1)c1cccs1 | 1721630 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c16ccc(C)nc1.C2(=O)CC45.c15cccs1.C3(=O)C6.CO2.N34 |
CC(C)c1noc(CCNCc2nc(-c3ccccc3)cs2)n1 | 927758 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][Ring2][Ring1][Ring2] | c16noc7n1.c18nc9cs1.c19ccccc1.CC6C.C7C4.N45.C58 |
CCNC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1 | 1875709 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C] | c17ccc(Br)cc1F.N14CCN6CC1.C34=O.CC5.N35.C67 |
COCCn1ccc(NC(C(N)=O)c2ccccc2)n1 | 1226032 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | n16ccc5n1.c17ccccc1.C47C(N)=O.C3C6.CO3.N45 |
O=S(=O)(NCC#CCOc1ccc(F)cc1F)c1cccnc1 | 1399771 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=S5(=O)c1cccnc1.c13ccc(F)cc1F.C4C#CC2.N45.O23 |
Cc1cc(C(=O)N2CCCCC2)nc(N2CCCCC2)n1 | 1696966 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc5nc4n1.N13CCCCC1.N14CCCCC1.C35=O |
O=c1oc(-c2nccc3ccccc23)nn1Cc1ccccc1F | 104666 | [O][=C][O][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16nccc2ccccc12.O=c1oc6nn14.c15ccccc1F.C45 |
CC(C)Oc1ccc(C#N)cc1NC(=O)c1cc(F)cc2[nH]cnc12 | 768903 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c17cc(F)cc2[nH]cnc12.c15ccc(C#N)cc16.CC4C.C37=O.O45.N36 |
O=C(NCCN1CCOCC1)c1cn2cccnc2n1 | 632992 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c16cn2cccnc2n1.N15CCOCC1.O=C36.C4C5.N34 |
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2C#N)CC1 | 1806841 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Ring1] | c17ccccc1C#N.C18CCN4CC1.C4(=O)C6C.C38=O.CC5.O35.O67 |
CCCNC(=O)Cn1ncn2nc(-c3ccc(CC)cc3)cc2c1=O | 281107 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][Ring1][=N][C][Ring1][P][=O] | n16ncn2nc8cc2c1=O.c18ccc7cc1.C4(=O)C6.CCC5.N45.C7C |
CN(Cc1ccccc1)C(=O)c1cc2cc(F)ccc2[nH]1 | 1597141 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(F)ccc2[nH]1.c16ccccc1.CN34.C35=O.C46 |
Cc1n[nH]c(C)c1NC(=O)CN1CCCc2ccccc21 | 818336 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCc2ccccc21.Cc1n[nH]c(C)c15.C3(=O)C4.N35 |
COC(=O)c1c(C)nsc1NC(=O)N1CCC(C)C1 | 887511 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1] | c16c(C)nsc15.N14CCC(C)C1.C26=O.C34=O.CO2.N35 |
Cc1noc(CCC(=O)N(C)Cc2cccc(Cl)c2)n1 | 1051987 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c16cccc(Cl)c1.Cc1noc5n1.C5CC3=O.N34C.C46 |
O=c1c2ccccc2nnn1CC(O)COc1ccc(Cl)cc1 | 374605 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1c2ccccc2nnn15.c14ccc(Cl)cc1.C5C(O)C3.O34 |
CC(=O)NCCNC(=O)c1cccc2c1OCO2 | 1074373 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c17cccc2c1OCO2.CC3=O.C5C6.C47=O.N35.N46 |
Cc1csc(N2CCN(CC(=O)N3CCCC3)CC2C)n1 | 991524 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=N][Ring2][Ring1][Ring2] | N16CCN5CC1C.Cc1csc6n1.N14CCCC1.C5C4=O |
CC(C)Cn1cc(NCc2cccc(OC(C)C)c2)cn1 | 1383027 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=N][Ring1][P] | c18cccc4c1.n17cc6cn1.CC(C)C7.C3(C)C.N56.C58.O34 |
CC(C)Oc1ccc(C#N)cc1NC(=O)C1CC2C=CC1C2 | 1125175 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccc(C#N)cc16.C17CC2C=CC1C2.CC4C.C37=O.O45.N36 |
Cc1ccc(C(=O)NCC(C)(C)c2ccncc2)cc1F | 1413427 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.c16ccncc1.C4C6(C)C.C35=O.N34 |
CC1CCN(C(=O)NCc2ccnc(-n3cccn3)c2)C(C)C1 | 1159822 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][Branch1][C][C][C][Ring2][Ring1][=Branch1] | CC1CCN4C(C)C1.c17ccnc8c1.n18cccn1.C45=O.N56.C67 |
Cc1noc(C2CCCN2C(=O)c2ccccc2)n1 | 1915753 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1noc5n1.C15CCCN13.c14ccccc1.C34=O |
CC1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)C)c2)CC1 | 30987 | [C][C][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1cccc6c1.CC1CCN5CC1.C36=O.C4(C)C.N34 |
O=C(Nc1ccc(NC(=O)c2ccc(F)cc2)nc1)c1ccncc1 | 44100 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc5nc1.c18ccc(F)cc1.c17ccncc1.O=C37.C48=O.N36.N45 |
Cc1ccc(F)c(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1 | 952739 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1ccc(F)c6c1.N14CCCN5CC1.c17ccncc1.C46=O.C57=O |
O=C(Nc1ccccc1)c1c(-n2cnnn2)sc2c1CCC2 | 475796 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1] | c15c6sc2c1CCC2.c14ccccc1.n16cnnn1.O=C35.N34 |
CCCCn1ncc(-c2cccc(OCC)c2)c(N)c1=O | 1142982 | [C][C][C][C][N][N][=C][C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][=C][Branch1][C][N][C][Ring1][S][=O] | n15ncc6c(N)c1=O.c16cccc4c1.CCCC5.O34.C3C |
CCCNC(=O)Cn1c(C(C)C)ccc(C#N)c1=O | 561276 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][O][=O] | n14c5ccc(C#N)c1=O.C2(=O)C4.CCC3.C5(C)C.N23 |
Cc1csc(C2CN(Cc3ccc(F)c(C)c3)CCO2)n1 | 1436598 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | c15ccc(F)c(C)c1.C16CN4CCO1.Cc1csc6n1.C45 |
CC(C(=O)Nc1ccc(F)cc1)n1ncc2ccccc2c1=O | 878157 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15ncc2ccccc2c1=O.c14ccc(F)cc1.CC5C3=O.N34 |
Cc1ccc(OCCn2nncc2-c2cccc(N)c2)cc1 | 841604 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][N][N][=N][C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc4cc1.c16cccc(N)c1.n15nncc16.C3C5.O34 |
Cc1ccc(NC(=O)CCc2cnn(C)c2)cc1S(C)(=O)=O | 1317880 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.c15cnn(C)c1.C3(=O)CC5.N34 |
CC(C(=O)NCCCN(C)S(C)(=O)=O)n1cccn1 | 935831 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=C][C][=N][Ring1][Branch1] | CC6C2=O.n16cccn1.C3CC4.S5(C)(=O)=O.N45C.N23 |
O=C(c1cnc(C2CCCO2)s1)N1CCCCc2ccccc21 | 1348895 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCCc2ccccc21.c14cnc5s1.C15CCCO1.O=C34 |
CC(C)C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1 | 1794312 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c15cc2cccnc2[nH]1.N14CCCC5C1.CC(C)C4=O |
O=C(NCc1cccnc1)c1cc(F)cc2[nH]cnc12 | 536292 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.c16cccnc1.O=C35.N34.C46 |
C=Cn1cc(CN(Cc2cccc(F)c2)CC2CCCO2)c(C)n1 | 260601 | [C][=C][N][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | C=Cn1cc7c(C)n1.c18cccc(F)c1.C16CCCO1.N345.C37.C48.C56 |
CCc1nc(C)cn1S(=O)(=O)c1cc(Cl)c(C)cc1OC | 548434 | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C] | c13nc(C)cn1S(=O)(=O)c1cc(Cl)c(C)cc12.CC3.O2C |
O=C(Cc1noc2ccccc12)NCc1cccnc1-n1ccnc1 | 570672 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c15noc2ccccc12.c16cccnc17.n17ccnc1.O=C3C5.N34.C46 |
O=C1N(c2ccccc2)Cc2nc(=O)n(Cc3cccc(Cl)c3)n21 | 423879 | [O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][=C][Ring2][Ring1][#Branch1] | O=C1N6Cc2nc(=O)n4n21.c15cccc(Cl)c1.c16ccccc1.C45 |
Cn1ccc2ccn(Cc3nc(-c4ccsc4)no3)c(=O)c21 | 1681282 | [C][N][C][=C][C][C][=C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ccc2ccn5c(=O)c21.c16nc7no1.c17ccsc1.C56 |
Cc1ccccc1CNC(=O)CCn1cnc2sccc2c1=O | 241640 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n15cnc2sccc2c1=O.Cc1ccccc16.C3(=O)CC5.C46.N34 |
CC(C)COCC(O)CNc1cc(Br)ccc1F | 496148 | [C][C][Branch1][C][C][C][O][C][C][Branch1][C][O][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c15cc(Br)ccc1F.C3C(O)C4.CC(C)C2.O23.N45 |
NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCCC3)cnc12 | 1681194 | [N][C][=Branch1][C][=O][C][=N][S][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring2][=Ring1][P] | c16nsc2c(=O)n7cnc12.C15CCCCC1.C7C4=O.NC6=O.N45 |
COc1ccc(CN(C)C(=O)C2CC=CCC2)c(OC)c1 | 715640 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc8c5c1.C17CC=CCC1.N36C.C37=O.CO4.C68.O5C |
CCn1nnc2cc(C(=O)Nc3ccccc3Br)ccc21 | 284446 | [C][C][N][N][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17nnc2cc6ccc21.c15ccccc1Br.C46=O.CC7.N45 |
Cn1c(N)nnc1SCc1cccc2cccnc12 | 1823741 | [C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.Cn1c5nnc1N.S35.C34 |
Cc1ccc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 | 390684 | [C][C][=C][C][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.Cc1ccc8cc1.C6C4=O.N45C.S68.C57 |
Cc1cc(NC(=O)CCN2CCOCC2)ccc1Br | 316092 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][Br] | Cc1cc5ccc1Br.N14CCOCC1.C3(=O)CC4.N35 |
CCNC(=O)NC1CCN(c2ccc(F)cc2)C1=O | 858720 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C16CCN7C1=O.c17ccc(F)cc1.C34=O.CC5.N35.N46 |
Cn1ncc(CN(CCO)c2cccc(F)c2)c1C(F)(F)F | 1467121 | [C][N][N][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | Cn1ncc7c16.c15cccc(F)c1.C6(F)(F)F.N345.C4CO.C37 |
CCc1ccc(OCc2c(CO)nnn2CC#N)cc1 | 841246 | [C][C][C][=C][C][=C][Branch1][P][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][#N][C][=C][Ring2][Ring1][C] | c18ccc4cc1.c16c7nnn15.C5C#N.CC8.O34.C36.C7O |
Cc1cc(CNc2ccccc2C(F)(F)F)no1 | 703330 | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][P] | c14ccccc16.Cc1cc5no1.C6(F)(F)F.C35.N34 |
CC(c1ccco1)N(C(=O)Nc1cnn(-c2ccccc2)c1)C1CC1 | 1290857 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring1][Ring1] | c16cnn9c1.c19ccccc1.c18ccco1.CC58.N357.C34=O.C17CC1.N46 |
CC(C)(C)OC(=O)NC1CCC2CN(C(=O)c3ccoc3)CC21 | 1547613 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N][Ring1][#C] | C18CCC2CN6CC12.c19ccoc1.CC7(C)C.C45=O.C69=O.O47.N58 |
CC(=O)c1ccc(F)cc1NC(=O)C1CCCN(C(=O)C2CC2)C1 | 1546697 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | c18ccc(F)cc15.C16CCCN4C1.CC8=O.C36=O.C47=O.C17CC1.N35 |
Cc1oc(C)c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)c1C | 536031 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][=C][C][=Ring2][Ring1][#Branch1][C] | Cc1oc(C)c7c1C.N15CC(C)OC(C)C1.c16ccc5nc1.C47=O.N46 |
COc1ccccc1OCCNC(=O)Cc1ccc(C)cc1 | 265642 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc15.c17ccc(C)cc1.C2(=O)C7.C3C6.CO4.O35.N26 |
CC1CCCCC1NC(=O)CNc1ccc(F)c(C(N)=O)c1 | 764755 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c14ccc(F)c6c1.CC1CCCCC15.C2(=O)C3.C6(N)=O.N25.N34 |
O=C(COC1CCCCC1)N1CCC(c2nnc3n2CCC3)CC1 | 892113 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c17nnc2n1CCC2.N14CCC7CC1.C16CCCCC1.O=C4C5.O56 |
CCC(Sc1nnnn1C1CCCC1)C(N)=O | 1850470 | [C][C][C][Branch1][S][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O] | CCC2C(N)=O.c14nnnn13.C13CCCC1.S24 |
CC1CCCN(C(=O)Cn2c(=O)n(C)c3ccccc32)C1 | 1611524 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring2] | n15c(=O)n(C)c2ccccc21.CC1CCCN4C1.C4(=O)C5 |
CC(=O)Nc1ccc(F)c(C(=O)N2CCN(C)c3cc(F)ccc32)c1 | 1106795 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][=C][Ring2][Ring1][Branch1] | N15CCN(C)c2cc(F)ccc21.c16ccc(F)c7c1.CC4=O.C57=O.N46 |
COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2c(c1)CCC2 | 152733 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)CCC2.C3(=O)C4CC(C)C.CO3.N45 |
N#Cc1nsc(C(=O)NCCC2=CCCCC2)c1N | 1139318 | [N][#C][C][=N][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][N] | N#Cc1nsc5c1N.C4CC1=CCCCC1.C35=O.N34 |
COc1ccc(-c2n[nH]cc2CNCC(O)c2ccccc2F)cc1 | 1848475 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][#Branch1] | c13ccc8cc1.c17ccccc1F.c18n[nH]cc16.C5C7O.CO3.C46.N45 |
Cc1nc(C)n(-c2ccccc2NC(=O)N2CCC(C)CC(C)C2)n1 | 1320820 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=Branch2][N][=Ring2][Ring1][Branch2] | N14CCC(C)CC(C)C1.Cc1nc(C)n6n1.c16ccccc15.C34=O.N35 |
CCOc1ccccc1-c1cc(C(C)=O)c(=O)n(C)n1 | 1243785 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][O] | c15cc4c(=O)n(C)n1.c13ccccc15.C4(C)=O.CC2.O23 |
CC(O)CNC(=O)c1cnc(OC(C)C)c(Cl)c1 | 1566845 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O] | c16cnc4c(Cl)c1.CC(O)C5.C26=O.C3(C)C.N25.O34 |
CCOCc1ccccc1CNC(=O)CNC(=O)NC | 1336038 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C] | c19ccccc1%10.C2(=O)C8.C34=O.CC5.O56.C69.C7%10.N27.N38.N4C |
O=C(Nc1ccc(F)c(F)c1F)c1cccc2c1NCC2 | 1882666 | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][Branch1] | c14ccc(F)c(F)c1F.c15cccc2c1NCC2.O=C35.N34 |
CC(CC(=O)c1cccs1)NC(=O)C1(O)CCCC1 | 1482158 | [C][C][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | CC3CC4=O.C15(O)CCCC1.c14cccs1.C25=O.N23 |
N#CCCN(CCC#N)C(=O)c1cc(Cl)ccn1 | 497981 | [N][#C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c15cc(Cl)ccn1.N#CCC3.C4CC#N.N234.C25=O |
COC(=O)c1cnc(NC(=O)c2ccc(F)c(F)c2)s1 | 246646 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring1][S] | c17ccc(F)c(F)c1.c16cnc5s1.C36=O.C47=O.CO3.N45 |
CCOc1cc(C(=O)Nc2nccs2)ccc1OC | 159141 | [C][C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C] | c15cc8ccc16.c17nccs1.C38=O.CC4.O45.N37.O6C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.