SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(CNC(=O)NCc2cccc(C)n2)c(N(C)C)c1 | 1277056 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9c7c1.c18cccc(C)n1.C34=O.N7(C)C.C59.N35.N46.C68 |
COC(=O)c1nc(-c2ccc(C)cc2)[nH]c(=O)c1O | 57072 | [C][O][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=C][O] | c14nc5[nH]c(=O)c1O.c15ccc(C)cc1.C34=O.CO3 |
Cc1cccc(OCCNC(=O)COn2nnc3ccccc32)c1 | 170373 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | O6n1nnc2ccccc21.Cc1cccc7c1.C4(=O)C6.C5C8.O57.N48 |
Cc1noc(COCC(=O)Nc2cccc(-c3cn[nH]c3)c2)n1 | 1389143 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c17cccc9c1.Cc1noc8n1.c19cn[nH]c1.C6C4=O.C58.O56.N47 |
CCCOc1ncccc1CNS(=O)(=O)c1cc(F)cc(F)c1 | 853591 | [C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S5(=O)(=O)c1cc(F)cc(F)c1.c13ncccc16.CCC2.O23.C46.N45 |
CCC(NC(=O)NCC(O)c1cccc(F)c1)C(C)C | 677964 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c16cccc(F)c1.CCC4C(C)C.C5C6O.C23=O.N24.N35 |
Cc1nc(-c2nnc(NC(=O)c3cc4ccccc4[nH]3)o2)cs1 | 775326 | [C][C][=N][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c17cc2ccccc2[nH]1.Cc1nc8cs1.c18nnc6o1.C57=O.N56 |
Cc1cccc(NS(=O)(=O)c2cc(C(N)=O)ccc2C)c1 | 37274 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1cc5ccc1C.Cc1cccc4c1.C5(N)=O.N34 |
Cc1nc(-c2cccc(S(=O)(=O)NCc3ccccn3)c2)no1 | 450484 | [C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c17cccc(S5(=O)=O)c1.Cc1nc7no1.c16ccccn1.N45.C46 |
Cc1ccc(N(CCC#N)C(=O)Cn2ccc(=O)n(C)c2=O)cc1 | 1688881 | [C][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n16ccc(=O)n(C)c1=O.Cc1ccc5cc1.C4CC#N.C3(=O)C6.N345 |
COC(=O)C1(NC(=O)Cc2ccc(NC(C)=O)cc2)CCCCC1 | 379973 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring2] | C168CCCCC1.c19ccc7cc1.C4(=O)C9.C38=O.C5(C)=O.CO3.N46.N57 |
CCN(CCOc1ccc(OC)cc1)C(=O)c1ncc(F)cc1F | 755492 | [C][C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c18ncc(F)cc1F.c14ccc5cc1.N267.C7C3.C28=O.CC6.O34.O5C |
CC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C | 1797726 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][Ring1][N][C][Ring1][S][C] | C15CCC2(C)CCC3C(C)C(=O)OC3C2C1C.CC4=O.N45 |
NS(=O)(=O)C1CCCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1 | 1079907 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][C] | NS(=O)(=O)C1CCCN4C1.c15cc2cc(Cl)ccc2[nH]1.C45=O |
CSc1ncc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cn1 | 1034231 | [C][S][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | c18ncc6cn1.c17nc9no1.c19ccccc1.C46=O.N45C.CS8.C57 |
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2CO)c1 | 1836132 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][Ring1][P] | c17ccccc18.c16c[nH]c5c1.CC6=O.C35=O.N34.C47.C8O |
COc1ccc(C(O)CNC(=O)c2oc3c(c2C)C(=O)CCC3)cc1 | 732693 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c17oc2c(c1C)C(=O)CCC2.c15ccc8cc1.C8(O)C6.C47=O.CO5.N46 |
Cc1cc(CSc2nnc(C3CC3)n2-c2ccccc2)no1 | 1597967 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c17nnc8n16.Cc1cc5no1.c16ccccc1.C18CC1.C45.S47 |
Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c2nccn12 | 140411 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][Ring2][Ring1][Branch2][Ring1][Branch1] | Cc1nn5c(=O)c2nccn12.C5CCC3=O.c16ccccc1.C4C6.N34 |
O=C(Nc1ccc(Cl)cc1)C1CCCN1C(=O)Cc1ccccc1 | 469532 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.C15CCCN13.c16ccccc1.C3(=O)C6.O=C25.N24 |
CCOC(=O)NCCC(=O)N1CCCC(NC(N)=O)C1 | 700319 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Ring1][#Branch2] | N14CCCC8C1.C7CC4=O.C23=O.C5(N)=O.CC6.O26.N37.N58 |
O=C(NCCC(=O)N1CCCC1)Nc1ccc(SC(F)F)cc1 | 743516 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.C5CC4=O.N14CCCC1.S7C(F)F.O=C23.N25.N36 |
C#CCCN1CCN(C(=O)c2cc3ccc(OC)cc3nc2C)CC1 | 802201 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][C][C][C][Ring2][Ring1][Branch1] | c17cc2ccc5cc2nc1C.N16CCN4CC1.C#CCC6.C47=O.O5C |
CCC1CCCCN1C(=O)c1ccc(-n2ccnc2SC)cc1 | 1213051 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][=N] | C15CCCCN13.c14ccc6cc1.n16ccnc17.C34=O.CC5.S7C |
Cc1ccc(C)c(S(=O)(=O)N2CCCC2c2cccn2C)c1 | 249871 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c(S3(=O)=O)c1.N13CCCC14.c14cccn1C |
COC(=O)CCC12CC=CCC1(C(=O)OC)CCCC2 | 1868265 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=C] | C126CC=CCC15CCCC2.C3(=O)CC6.C45=O.CO3.O4C |
NC(=O)C1(c2ccccc2)CCC(=O)N1c1ccccc1 | 12617 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C135CCC(=O)N14.c15ccccc1.c14ccccc1.NC3=O |
COc1ccc(Br)c(C(=O)N(CCO)CCO)c1 | 497568 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][=C][Ring1][S] | c13ccc(Br)c6c1.C26=O.N245.C4CO.C5CO.CO3 |
CCOCC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 | 966525 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] | S7(=O)(=O)c1cccnc1.C18CCN7CC1.C5C3=O.CC4.O45.N36.C68 |
CCCc1nnc(NC(=O)c2cnn(C(C)CC)c2C2CC2)s1 | 1909271 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring2] | c15cnn6c18.c17nnc4s1.C6(C)CC.CCC7.C35=O.C18CC1.N34 |
NC(=O)C(Nc1ccc2c(c1)CC(=O)N2)c1ccccc1 | 1875665 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)CC(=O)N2.c15ccccc1.NC(=O)C35.N34 |
Cn1cc(C(=O)NCc2csc(-c3ccccc3)n2)cn1 | 1805852 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=N][Ring2][Ring1][Ring2] | Cn1cc6cn1.c17csc8n1.c18ccccc1.C46=O.N45.C57 |
CNC(=O)COC(=O)c1ccc2c(c1)OCCO2 | 204190 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C4(=O)C5.C36=O.CN4.O35 |
CCCC(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)CC(=O)N2 | 1700571 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c15ccc2c(c1)CC(=O)N2.N13CCCCC16.CCCC3=O.C46=O.N45 |
CCOC(=O)C(N)Cc1ncc(-c2cccnc2)o1 | 1110315 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | C3(=O)C(N)C5.c15ncc6o1.c16cccnc1.CC4.O34 |
O=C(NCc1noc(-c2cccs2)n1)c1ccco1 | 451277 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c16noc7n1.c17cccs1.c15ccco1.O=C35.N34.C46 |
CCCCC(=O)NCc1cc(OC)c(O)c(OC)c1 | 687167 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O] | c16cc3c(O)c4c1.CCCCC2=O.N25.C56.O3C.O4C |
COCC(O)c1cc(Cl)c2c(c1)C(C)C(=O)N2 | 799825 | [C][O][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14cc(Cl)c2c(c1)C(C)C(=O)N2.C3C4O.CO3 |
Cc1ccc(OC(C)C(=O)NC(C)(C)c2nc(C)c(C)s2)cc1 | 1119069 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C][Branch1][C][C][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][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c17nc(C)c(C)s1.C4(C)C3=O.C67(C)C.O45.N36 |
Cc1ccccc1N1CCC(C(=O)NCC(C)C)C1=O | 491886 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][N][=O] | Cc1ccccc15.N15CCC4C1=O.C3C(C)C.C24=O.N23 |
CC(CCO)NC(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 | 1019868 | [C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c16ccc8cc1.n18nccc17.CC5CCO.C7(F)(F)F.C34=O.N35.N46 |
O=C(CCc1ccccc1)NCc1noc(-c2ccco2)n1 | 451254 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccccc1.c15noc7n1.O=C3CC6.c17ccco1.N34.C45 |
O=C(Cc1ccc(F)c(F)c1)NCC(=O)Nc1ccc(F)cc1 | 1297426 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)c(F)c1.c15ccc(F)cc1.O=C2C6.C4C3=O.N24.N35 |
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC1CC1 | 656587 | [C][C][O][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | Cc1oc(C)c(S(N)(=O)=O)c14.C24=O.C15CC1.N23.C35 |
NC(=O)c1ccc(C(=O)Oc2ccc(-n3cnnn3)cc2)cc1 | 820073 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c15ccc8cc1.n18cnnn1.NC6=O.C47=O.O45 |
CSc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O | 68700 | [C][S][C][=N][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | c15nc2c(=O)[nH]cnc2n14.C14OC3C(O)C1O.CS5.C3O |
CC(=O)NC(C(=O)Nc1ncc(C)s1)C(C)C | 194850 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C] | C4(C3=O)C(C)C.c15ncc(C)s1.CC2=O.N24.N35 |
CCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | 93965 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S] | S5(=O)(=O)c1ccc(C)cc1.C16CCCN5C1.CCC4.C36=O.N34 |
CC(C(=O)NCCOc1ccccc1)n1ncccc1=O | 507066 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | n16ncccc1=O.c14ccccc1.CC6C2=O.C5C3.N25.O34 |
c1ccc(-n2cnc(SCC3CCCO3)n2)cc1 | 453155 | [C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][#Branch2][S][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c1ccc6cc1.n16cnc7n1.C15CCCO1.S47.C45 |
CC(C)OC(=O)CNC(=O)Nc1ccc(CC#N)cc1 | 1149052 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c17ccc8cc1.C2(=O)C6.CC5C.C34=O.C8C#N.O25.N36.N47 |
Cc1cccc(S(=O)(=O)CC(=O)Nc2c(C)cccc2C(C)C)c1 | 888364 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cccc(S(=O)(=O)CC3=O)c1.c14c5cccc1C.C5(C)C.N34 |
N#CC1(NC(=O)Cc2cccc(Br)c2)CCC1 | 893188 | [N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][#C] | c15cccc(Br)c1.N#CC14CCC1.C3(=O)C5.N34 |
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C(C)(C)C | 187910 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][Branch1][C][C][Branch1][C][C][C] | c16cc2cc(C)ccc2[nH]c1=O.C5(C)(C)C.CC3=O.N345.C46 |
N#Cc1ncn(CC(=O)N2CCN(CCOc3ccccc3)CC2)n1 | 264531 | [N][#C][C][N][=C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=Ring2][Ring1][#Branch1] | N#Cc1ncn8n1.N14CCN7CC1.c16ccccc1.C8C4=O.C7C5.O56 |
Cc1nc(C2(NC(=O)c3noc4c3CCCCC4)CCC2)no1 | 1546016 | [C][C][=N][C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c17noc2c1CCCCC2.Cc1nc8no1.C168CCC1.C57=O.N56 |
COc1ccc(-c2cc3c(=O)n(Cc4nonc4C)ncn3n2)cc1 | 478578 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=N][O][N][=C][Ring1][Branch1][C][N][=C][N][Ring1][=C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18cc2c(=O)n6ncn2n1.c15ccc8cc1.c17nonc1C.CO5.C67 |
CCS(=O)(=O)N1CC2OCCN(c3ncccn3)C2C1 | 1491851 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][#C] | N14CC2OCCN5C2C1.c15ncccn1.CCS4(=O)=O |
CCCCN(C)C(=O)C(C)NC(=O)Nc1ccccc1 | 652126 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C2(=O)C6C.CCCC5.N25C.C34=O.N36.N47 |
O=C(c1cc(-c2ccccc2)no1)N1CCC2(CC1)OCCO2 | 444129 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14cc5no1.c15ccccc1.O=C34 |
O=C(Nc1cccc(C(=O)N2CCCC2)c1)C1CCOCC1 | 411020 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][C][C][O][C][C][Ring1][=Branch1] | c15cccc7c1.C16CCOCC1.N14CCCC1.O=C36.C47=O.N35 |
Cn1nc(C(=O)N2CCOCC2)c2c1CN(Cc1ccoc1)CC2 | 1928976 | [C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N] | Cn1nc5c2c1CN4CC2.N13CCOCC1.c16ccoc1.C35=O.C46 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1 | 1762699 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1] | c14c(Cl)cccc1Cl.C3(=O)Nn1cnnc1.Cc1onc4c13 |
Cn1ccc2c(cnc3ccn(-c4ccccn4)c(=O)c32)c1=O | 1036503 | [C][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Ring1][P][C][Ring2][Ring1][Branch1][=O] | Cn1ccc2c(cnc3ccn5c(=O)c32)c1=O.c15ccccn1 |
CCOC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1 | 1829230 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N14CCN5CC1.C5(=O)CCC7.c17ccccc1.C34=O.CC6.O36 |
CC(C)c1noc(CCNC(=O)OC(C)(C)C)n1 | 927423 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C] | c16noc7n1.C4(C)(C)C.CC6C.C7C5.C23=O.N35.O24 |
Cc1cccc(NC(=O)C(C)C)c1NC(=O)NC(C)C | 139759 | [C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1cccc6c17.C2(=O)C(C)C.C34=O.C5(C)C.N26.N37.N45 |
Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)c(C)c1 | 397240 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | N14CCC2(CC1)OCCO2.Cc1ccc5c(C)c1.C45=O |
CCOc1ccccc1C(=O)Nc1ccc(N)cn1 | 488833 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] | c14ccccc16.c15ccc(N)cn1.C26=O.CC3.O34.N25 |
O=C(NC1CCc2cc(Cl)ccc21)c1ccc(-n2cncn2)nc1 | 1570005 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | N3C1CCc2cc(Cl)ccc21.c14ccc5nc1.n15cncn1.O=C34 |
CCN(CCC#N)S(=O)(=O)c1ccc(OC)cc1 | 425479 | [C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc2cc1.C4CC#N.N345.CC3.O2C |
NC(=O)NCC(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1 | 1006915 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][Ring1][P] | N15CCc2c(nc7[nH]c2=O)C1.c17ccccn1.C6C5=O.NC4=O.N46 |
COCC(C)(O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | 963192 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c16ccc(S5(=O)=O)cc1.C3C(C)(O)C4.C26=O.N5(C)C.CO3.N24 |
CS(=O)(=O)N1CCC2CC(c3ccncn3)OC2C1 | 1750382 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][O][C][Ring1][O][C][Ring1][#C] | N14CCC2CC5OC2C1.c15ccncn1.CS4(=O)=O |
COC(=O)C1CCN(c2ncnc(Nc3cccc(C)n3)c2N)CC1 | 1644104 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring1][=C][N][C][C][Ring2][Ring1][Branch1] | c15ncnc6c1N.C18CCN5CC1.c17cccc(C)n1.C48=O.CO4.N67 |
COC(=O)CN(C(=O)c1ccc(SC)cc1)C(C)C | 1655791 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | c16ccc7cc1.C2(=O)C4.N345.C36=O.C5(C)C.CO2.S7C |
Cc1nc2scc(C)n2c(=O)c1NC(=O)Nc1ccc(F)cc1 | 215576 | [C][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2scc(C)n2c(=O)c15.c16ccc(F)cc1.C34=O.N35.N46 |
O=S(=O)(Nc1ccccc1CO)C1CCCCC1 | 684054 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)C1CCCCC1.c13ccccc14.N23.C4O |
COc1cc(F)c(NC(=O)c2cn(C)nc2C(C)(C)C)cc1OC | 1431404 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc(F)c6cc15.c17cn(C)nc18.C8(C)(C)C.C37=O.CO4.N36.O5C |
Cc1ccc(N2CC(NC(=O)Cc3ccc(F)cc3)CC2=O)cc1C | 92211 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.N17CC5CC1=O.c16ccc(F)cc1.C4(=O)C6.N45 |
CN1CC(C(=O)N=c2[nH]c3ccccc3n2C2CCCC2)CC1=O | 1134854 | [C][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][=O] | C4(=O)N=c1[nH]c2ccccc2n15.CN1CC4CC1=O.C15CCCC1 |
COc1cccc(-c2nnn(Cc3nc(-c4ccco4)no3)n2)c1 | 1061392 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][=N][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][=Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.c19nnn6n1.c17nc8no1.c18ccco1.CO5.C67 |
CC(C)N(C)C(=O)CN1CCN(C(=O)CCC2CCCC2)CC1 | 1555160 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | N16CCN4CC1.C4(=O)CC7.C17CCCC1.C3(=O)C6.CC5C.N35C |
CC(=O)Nc1cccc(-n2c(C)nnc2SCC(C)C)c1 | 1065524 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][Branch1][C][C][C][=C][Ring1][P] | c15cccc6c1.n16c7nnc1C.C4C(C)C.CC3=O.N35.S47 |
Cc1ccc(OCC(=O)N(CC(F)F)C2CC2)cc1 | 1200070 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.C4C3=O.C6C(F)F.N367.C17CC1.O45 |
Cc1oc2ncnc(NC(=O)CCNC(=O)c3ccco3)c2c1C | 1010927 | [C][C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | Cc1oc2ncnc7c2c1C.C4(=O)CC6.c18ccco1.C58=O.N47.N56 |
c1ccc2[nH]c(SCc3nnc(C4CC4)o3)nc2c1 | 669230 | [C][=C][C][=C][NH1][C][Branch1][P][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2[nH]c7nc2c1.c16nnc8o1.C18CC1.S57.C56 |
COC(=O)c1ccc(OCCn2nc(-c3ccco3)oc2=O)cc1 | 1656691 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.n18nc9oc1=O.c19ccco1.C47=O.C5C8.CO4.O56 |
CCN(CC(=O)NC(C)(C)C)C(=O)NC(C)C(C)C | 1193554 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C] | C7(C)C(C)C.C5C1=O.C6(C)(C)C.N245.C23=O.CC4.N16.N37 |
Cc1cccc(CN2CCCn3cnc(CN4CCCC4=O)c3C2)n1 | 1753444 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C][N][C][=N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][Ring1][P][=N][Ring2][Ring1][Branch2] | N15CCCn2cnc8c2C1.Cc1cccc7n1.N16CCCC1=O.C57.C68 |
COc1ccc2cc(NC(=O)Nc3nnc(C)s3)n(C)c2c1 | 451033 | [C][O][C][=C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2cc7n(C)c2c1.c18nnc(C)s1.C45=O.CO6.N47.N58 |
CCS(=O)(=O)NC1CCCN(c2cc(N3CCCC3)ncn2)C1 | 874392 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][Ring1][P] | C17CCCN5C1.c15cc6ncn1.CCS4(=O)=O.N16CCCC1.N47 |
O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccccc1F | 280660 | [O][=C][Branch2][Ring1][#Branch2][O][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][C][Ring1][Branch2][=N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17cc(=O)n2nc8sc2n1.c16ccccc1F.O=C46.C18CC1.O45.C57 |
Cc1cc(C)n(CC(C)CNC(=O)c2cnc3onc(C)c3c2)n1 | 602784 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=Ring2][Ring1][#Branch1] | c16cnc2onc(C)c2c1.Cc1cc(C)n7n1.C7C(C)C5.C46=O.N45 |
C=Cc1ccc(Cn2cnc3onc(C)c3c2=O)cc1 | 464107 | [C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | n14cnc2onc(C)c2c1=O.C=Cc1ccc5cc1.C45 |
CC(C)c1nncn1CCNC(=O)C1CSc2ccccc21 | 1213924 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)C1CSc2ccccc21.c16nncn15.CC6C.C5C4.N34 |
C=CCNC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 | 633605 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c17cccc8c1.C6(C)(C)C.C=CC5.C23=O.C48=O.N25.N37.N46 |
CCC(C)C(c1nc(C2CC2)no1)N1Cc2ccccc2C1=O | 330813 | [C][C][C][Branch1][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N13Cc2ccccc2C1=O.CCC(C)C34.c14nc5no1.C15CC1 |
Cn1ccc(NC(=O)NCC2CC23CCc2ccccc23)n1 | 1310298 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | C18CC12CCc1ccccc12.Cn1ccc7n1.C45=O.N47.N56.C68 |
O=C(CCc1cccc(F)c1)NC1CCSc2c(F)cccc21 | 1047540 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N3C1CCSc2c(F)cccc21.c14cccc(F)c1.O=C3CC4 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.