SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CSc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1 | 1773466 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c19cccc7c1.c16cccc8c1.n18cnnn1.C4(=O)C5.CS9.N47.O56 |
COc1cccc(CN2CCOC(c3nc(C)cs3)C2)c1OC | 1436602 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][O][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][O][C] | c14cccc7c15.N16CCOC8C1.c18nc(C)cs1.CO4.C67.O5C |
CCOC(=O)c1cnc(C(F)(F)F)nc1C(F)(F)F | 177638 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c14cnc5nc16.C5(F)(F)F.C6(F)(F)F.C24=O.CC3.O23 |
O=C(c1ccncn1)N1CC(Oc2ccccn2)C2OCCCC21 | 1750276 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][S] | N13CC5C2OCCCC21.c16ccncn1.c14ccccn1.O=C36.O45 |
Cc1ccc(O)c(C(=O)NC(C)c2c(C)noc2C)c1 | 1692040 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(O)c5c1.c16c(C)noc1C.C35=O.C46C.N34 |
CCC(O)CN1CCN(C(=O)C2CC2c2cccc(F)c2)CC1 | 992018 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | N14CCN3CC1.c16cccc(F)c1.CCC(O)C4.C15CC16.C35=O |
CCCCN1C(=O)CCC(C(=O)N2CCC2)C1c1ccccc1OC | 956157 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | N16C(=O)CCC5C17.c17ccccc14.CCCC6.N13CCC1.C35=O.O4C |
COc1cc(OC)c(NC(=O)NCc2cccc(C)c2)cc1F | 1310818 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][F] | c15cc6c8cc1F.c19cccc(C)c1.C34=O.CO5.O6C.N38.N47.C79 |
O=C(Nc1nc2ccccc2s1)c1[nH]nc2c1CCCC2 | 234061 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c14nc2ccccc2s1.c15[nH]nc2c1CCCC2.O=C35.N34 |
Cc1ccc(C)c(-n2c(C)nnc2SCC(N)=O)c1 | 1647884 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | Cc1ccc(C)c4c1.n14c5nnc1C.C3C(N)=O.S35 |
COc1ccccc1C(=O)COC(=O)Cc1c[nH]c2ccccc12 | 129351 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17c[nH]c2ccccc12.c15ccccc16.C6(=O)C4.C3(=O)C7.CO5.O34 |
CN(CC1CCCO1)C(=O)NCc1ccnc(OC2CCCC2)c1 | 1900359 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c1%10ccnc5c1.C19CCCO1.C16CCCC1.CN37.C34=O.C79.N48.C8%10.O56 |
NC(=O)NCCCCc1nc(-c2ccncc2)no1 | 1069642 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15nc6no1.c16ccncc1.C4CCC5.NC3=O.N34 |
CN(CC(=O)NC(C)(C)C)C(=O)CSc1ncccn1 | 166655 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1] | c17ncccn1.C4C2=O.C5(C)(C)C.C3(=O)C6.CN34.N25.S67 |
COc1cccc2ccc(-c3cn(CC4CCCO4)nn3)nc12 | 1402589 | [C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][=N][Ring1][O][N][=C][Ring2][Ring1][Branch1][Ring1][P] | c15cccc2ccc8nc12.c18cn6nn1.C17CCCO1.CO5.C67 |
C#CCOC(=O)c1cc(C(C)C)nc2c1c(C)nn2C | 591028 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c15cc6nc2c1c(C)nn2C.C#CC4.C35=O.C6(C)C.O34 |
O=C(NCCc1ccc2c(c1)OCO2)C1CC2CCC1C2 | 370296 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c16ccc2c(c1)OCO2.C15CC2CCC1C2.O=C35.C4C6.N34 |
CCC(c1ccccc1)C1CCCN1C(=O)c1ccc(OC)nc1 | 800693 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c14ccc3nc1.c16ccccc1.C15CCCN12.CCC56.C24=O.O3C |
CCOC(=O)c1cc(-c2cccc(OC(C)C)c2)nc(N)n1 | 898614 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring1][P] | c17cc8nc(N)n1.c18cccc6c1.C37=O.C5(C)C.CC4.O34.O56 |
CCC(NC(=O)Nc1cc(F)ccc1OC)c1nc(C)cs1 | 1424687 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16cc(F)ccc14.c17nc(C)cs1.CCC57.C23=O.N25.N36.O4C |
COc1ccnc(NC(=O)c2cnn(-c3ccc(F)cc3F)c2)c1 | 1372372 | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring1][=N][=C][Ring2][Ring1][=Branch1] | c18ccc(F)cc1F.c15ccnc6c1.c17cnn8c1.C47=O.CO5.N46 |
N#CC1(NC(=O)CSc2ccc3ccccc3c2)CCC1 | 1274842 | [N][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1] | c17ccc2ccccc2c1.N#CC15CCC1.C4(=O)C6.N45.S67 |
CCOC(=O)c1c2c(nn1C)CCN(C(=O)OC(C)(C)C)C2 | 970790 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] | c18c2c(nn1C)CCN5C2.C7(C)(C)C.C38=O.C45=O.CC6.O36.O47 |
CC(C)S(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1 | 225458 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring1][P] | CC(C)S(=O)(=O)c1ccc4cc1.N13CCNC(=O)C1(C)C.C34=O |
O=C(CCn1ncc(=O)c2ccccc21)Oc1ccc2cn[nH]c2c1 | 1287481 | [O][=C][Branch2][Ring1][Ring2][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | n15ncc(=O)c2ccccc21.c14ccc2cn[nH]c2c1.O=C3CC5.O34 |
CCn1cc(C(=O)Nc2cccnc2OCCOC)cn1 | 1878315 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][O][C][C][=N][Ring2][Ring1][Ring1] | c17cccnc16.n19cc8cn1.C38=O.C4C5.CC9.N37.O46.O5C |
CS(=O)(=O)Nc1ccc(Cl)c(NCC2CCOC2)c1 | 485598 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][=C][Ring1][=C] | c15ccc(Cl)c6c1.C17CCOC1.CS4(=O)=O.N45.N36.C37 |
CCC1(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)CCC1 | 1076741 | [C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1] | c18ccc9nc1.n19nc(C)cc1C.C167CCC1.C46=O.CC7.N45.C58 |
Cc1cc(C(=O)NCC(O)c2ccc(Cl)cc2)on1 | 1702548 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][C] | c16ccc(Cl)cc1.Cc1cc5on1.C4C6O.C35=O.N34 |
CN(Cc1nc2ccccc2s1)C(=O)c1cc(F)cc2[nH]cnc12 | 644853 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.c16nc2ccccc2s1.CN34.C35=O.C46 |
Cc1[nH]nc(O)c1CC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1 | 1160195 | [C][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C] | N13CCN5C(=O)C1.c15cccc(C#N)c1.Cc1[nH]nc(O)c14.C4C3=O |
CCOCCCNC(=O)c1cnc(N2CCCC2)nc1C | 1622996 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C] | c18cnc7nc1C.N17CCCC1.C5CC6.C38=O.CC4.O45.N36 |
Cc1ccccc1C(=O)NCC(O)c1cccn1C | 1144770 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][N][Ring1][Branch1][C] | Cc1ccccc14.c15cccn1C.C3C5O.C24=O.N23 |
Cc1ccc(C(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1 | 298699 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15nc2nc(C)cc(=O)n2[nH]1.Cc1ccc6cc1.C46=O.N45 |
Cc1ccc([S+]([O-])CC(=O)Nc2ccc(OC(F)F)cc2)nc1 | 1188241 | [C][C][=C][C][=C][Branch2][Ring1][O][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc([S+]([O-])CC3=O)nc1.c15ccc4cc1.O4C(F)F.N35 |
CC(=O)Nc1cccc(C(=O)N(CCO)C2CC2)c1 | 1636721 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][=C][Ring1][#C] | c16cccc8c1.CC3=O.C48=O.N457.C5CO.C17CC1.N36 |
COc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1 | 71764 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c19c(C)noc1C.C7C3=O.C48=O.CO6.N47.O35.C59 |
Cc1sc2ccc(Cl)cc2c1S(N)(=O)=O | 1278366 | [C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1sc2ccc(Cl)cc2c1S(N)(=O)=O |
Cc1nc2ccccc2n1CC(=O)N1CCSc2ccccc21 | 798299 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | Cc1nc2ccccc2n14.N13CCSc2ccccc21.C4C3=O |
O=C(NCC(=O)N1CCCCC1)c1cccc(Br)c1 | 295043 | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.N13CCCCC1.C4C3=O.O=C25.N24 |
COc1cc(C(=O)NC(C)CO)ccc1OC(F)F | 1554975 | [C][O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F] | c13cc6ccc14.C5(C)CO.O4C(F)F.C26=O.CO3.N25 |
Fc1ccccc1COc1ccc(-n2cnnn2)cc1 | 896891 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | Fc1ccccc15.c14ccc6cc1.n16cnnn1.C35.O34 |
COCC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2=O)C1 | 231249 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][Ring2][Ring1][Ring1] | N14CCC2(CCCN6C2=O)C1.c17ccc(F)cc1.C5C4=O.CO5.C67 |
O=C(CN1CCN(C(=O)c2scnc2C2CC2)CC1)NC1CC1 | 1339235 | [O][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][N][C][C][C][Ring1][Ring1] | N15CCN4CC1.c17scnc18.O=C3C5.C47=O.C18CC1.C16CC1.N36 |
COc1cccc(COc2cc(C)nc(-c3cnccn3)n2)c1 | 1056010 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Branch1] | c15cc(C)nc8n1.c16cccc7c1.c18cnccn1.CO6.C47.O45 |
O=C(NCc1ccccc1-n1cccn1)c1cnn[nH]1 | 1835676 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][N][=N][NH1][Ring1][Branch1] | c15ccccc16.n16cccn1.c14cnn[nH]1.O=C24.N23.C35 |
Cc1ccc(CC(=O)N2CCC(Oc3ccccc3)CC2)s1 | 778986 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Branch1] | N14CCC5CC1.Cc1ccc7s1.c16ccccc1.C7C4=O.O56 |
Cc1nn(C)c(C)c1NC(=O)NCc1cccc(C(F)(F)F)c1 | 1473223 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][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] | Cc1nn(C)c(C)c15.c16cccc7c1.C7(F)(F)F.C23=O.N25.N34.C46 |
Cc1nnc2n1CCN(C(=O)c1cc(-c3cccc(Cl)c3)no1)C2 | 938937 | [C][C][=N][N][=C][N][Ring1][Branch1][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][Ring2][Ring1][Ring2] | Cc1nnc2n1CCN4C2.c16cccc(Cl)c1.c15cc6no1.C45=O |
COc1ccc(-c2ccc(C(=O)NC(C)C)c(N)n2)cc1 | 1133356 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc6c(N)n1.c14ccc7cc1.C36=O.C5(C)C.CO4.N35 |
CN(c1cccc(C#N)c1)S(=O)(=O)c1ccccc1OC(F)F | 824644 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | S3(=O)(=O)c1ccccc12.c14cccc(C#N)c1.O2C(F)F.CN34 |
COC(=O)CCC(=O)c1ccc2c(c1)N(C(C)=O)CC(C)O2 | 1250876 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][C][C][O][Ring1][O] | c15ccc2c(c1)N4CC(C)O2.C3(=O)CCC5=O.C4(C)=O.CO3 |
CC(C)NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1 | 408221 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17n[nH]c(=O)n15.c16ccccc1.C2(=O)C4.CC3C.C5C6.N23.S47 |
CCC(C)NC(=O)c1ccc(CN2CCOCC2)cc1 | 312561 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc7cc1.N15CCOCC1.CCC4C.C36=O.N34.C57 |
CC(C)Sc1ncccc1C(=O)NCCNS(C)(=O)=O | 638977 | [C][C][Branch1][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ncccc17.S6(C)(=O)=O.CC5C.C27=O.C3C4.S58.N23.N46 |
O=C(NCCCNC(=O)c1nc2ccccc2s1)c1cccnc1 | 357118 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17nc2ccccc2s1.c18cccnc1.C5CC6.O=C38.C47=O.N35.N46 |
CCn1nc(C)c(NC(=O)c2ncn(-c3ccccc3)n2)c1C | 1430055 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][Ring2][Ring1][Ring2][C] | n17nc(C)c5c1C.c16ncn8n1.c18ccccc1.C46=O.CC7.N45 |
CC(NS(=O)(=O)CC#N)c1ccc(Oc2ccccc2)cc1 | 1464922 | [C][C][Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][#N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc3cc1.S6(=O)(=O)CC#N.c14ccccc1.CC57.N56.O34 |
CNS(=O)(=O)c1cc(C(=O)NCCCO)cc(C)c1C | 1553216 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=C][C][Branch1][C][C][=C][Ring1][=C][C] | S4(=O)(=O)c1cc5cc(C)c1C.C3CCO.C25=O.CN4.N23 |
CCn1c(C)cc(C(=O)OCc2cncs2)c1C | 1549790 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][=C][Ring1][#C][C] | n16c(C)cc5c1C.c17cncs1.C35=O.CC6.O34.C47 |
CCc1nn(-c2ccccc2)c(CC)c1C(=O)N1CCCCC1 | 141498 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15nn7c6c14.c17ccccc1.N13CCCCC1.C34=O.CC5.C6C |
CC(NCC(F)(F)F)(C(N)=O)c1ccc(C(F)(F)F)cc1 | 497098 | [C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc5cc1.CC24C(N)=O.C3C(F)(F)F.C5(F)(F)F.N23 |
Cc1cc(CN2CCN(S(=O)(=O)Cc3ccon3)CC2)on1 | 1178034 | [C][C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][#C][O][N][=Ring2][Ring1][Branch1] | N14CCN5CC1.Cc1cc6on1.S5(=O)(=O)C7.c17ccon1.C46 |
O=C(CCc1ccsc1)N1CCC(OCc2cccnc2)CC1 | 1239396 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCC5CC1.c17cccnc1.O=C3CC6.c16ccsc1.O45.C47 |
CNC(=O)c1ccc(CSc2nc(C)cc(C)c2C#N)cc1 | 904567 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][=C][Ring2][Ring1][C] | c17nc(C)cc(C)c1C#N.c15ccc6cc1.C35=O.CN3.C46.S47 |
CCOc1ccccc1C(=O)CCC1OCCCO1 | 1766873 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][O][C][C][C][O][Ring1][=Branch1] | c13ccccc14.C15OCCCO1.C4(=O)CC5.CC2.O23 |
O=C(Cc1cccs1)N1CCNC(c2ccccc2)C1 | 1678644 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N13CCNC5C1.c15ccccc1.c14cccs1.O=C3C4 |
Cc1oc(NC(=O)CN2CCN(C(=O)CO)CC2)c(C#N)c1C | 1907601 | [C][C][O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][Branch1][C] | Cc1oc6c(C#N)c1C.N15CCN4CC1.C3(=O)C5.C4(=O)CO.N36 |
COc1ccc(C(CC(=O)Nc2ccccc2Cl)NC(C)=O)cc1 | 236530 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c17ccccc1Cl.C68CC3=O.C4(C)=O.CO5.N37.N46 |
CCNC(=O)C1CCCN(C(=O)c2c(C)cc(C)cc2C)C1 | 1389013 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | c17c(C)cc(C)cc1C.C16CCCN4C1.C36=O.C47=O.CC5.N35 |
CCOCCC(=O)Nc1ccc(-c2nncn2C)cc1 | 1126781 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N] | c16ccc7cc1.c17nncn1C.C5CC3=O.CC4.O45.N36 |
Cc1cc(C(=O)NCC2CC2)c(C)n1Cc1cccs1 | 587120 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1cc5c(C)n16.c17cccs1.C35=O.C18CC1.N34.C48.C67 |
CNC(=O)CCN(Cc1ccccc1C(F)(F)F)C1CC1 | 736347 | [C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c16ccccc17.C2(=O)CC3.C7(F)(F)F.N345.C15CC1.CN2.C46 |
CC(CNc1cccc(F)c1C#N)S(N)(=O)=O | 1467733 | [C][C][Branch1][S][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][S][Branch1][C][N][=Branch1][C][=O][=O] | c13cccc(F)c1C#N.CC(C2)S(N)(=O)=O.N23 |
CCCN(CC(=O)NC)C(=O)c1ccc(N)c(C)c1 | 504331 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(N)c(C)c1.C5C2=O.CCC4.N345.C36=O.N2C |
CCc1ccc(S(=O)(=O)N(C)CC(C)O)cc1 | 728703 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][#C] | c14ccc(S3(=O)=O)cc1.C2C(C)O.N23C.CC4 |
O=C(Oc1ccccc1)C1CC(=O)N(CCc2ccccc2)C1 | 901093 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C15CC(=O)N6C1.c14ccccc1.c17ccccc1.O=C35.C6C7.O34 |
CCCCCNC(=O)c1cnc(N2CCC(C)CC2)nc1N | 1132507 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N] | c16cnc5nc1N.N15CCC(C)CC1.CCCCC4.C36=O.N34 |
Cc1ncsc1CCOC(=O)c1ccc(-n2cncn2)cc1 | 1042009 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.Cc1ncsc16.n17cncn1.C6C4.C35=O.O34 |
COc1ccc(C(=O)CCC(=O)NCc2ncc[nH]2)cc1F | 1270445 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][F] | c14ccc6cc1F.C6(=O)CCC3=O.c17ncc[nH]1.CO4.N35.C57 |
CCOc1ccc2cc(S(=O)(=O)NCc3ccccn3)ccc2c1 | 213824 | [C][C][O][C][=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][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2cc(S7(=O)=O)ccc2c1.c18ccccn1.CC4.O45.N67.C68 |
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCc1cccnc1 | 142730 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(C)c2c(n1)SCC(=O)N2CC3=O.c15cccnc1.N34.C45 |
Cc1nscc1C(=O)Nc1ccc(Br)cc1 | 540200 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.Cc1nscc14.C24=O.N23 |
O=C(Nc1ccc2scnc2c1)c1ccc2c(c1)OCO2 | 340445 | [O][=C][Branch1][#C][N][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2scnc2c1.c15ccc2c(c1)OCO2.O=C35.N34 |
Cc1ccn2ncc(C(=O)NCCC(=O)Nc3nccs3)c2c1 | 1171897 | [C][C][C][=C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2ncc8c2c1.C6CC5=O.c17nccs1.C48=O.N46.N57 |
CC(C)Oc1ccccc1-c1csc(CC#N)n1 | 1883595 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][Ring2][C][C][#N][=N][Ring1][Branch2] | c13ccccc15.c15csc4n1.CC2C.C4C#N.O23 |
Cc1noc(C)c1CN(C)C(c1ccccc1)C(F)(F)F | 933436 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | Cc1noc(C)c14.C35C(F)(F)F.c15ccccc1.N23C.C24 |
CCC1CCC(NC(=O)NCc2ccc(NC(=O)OC)cc2)CC1 | 1233345 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1] | C1%10CCC9CC1.c1%11ccc8cc1.C45=O.C36=O.CC%10.N49.N57.C7%11.N68.O3C |
O=C(NCC1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1Cl | 184460 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C16CC(=O)N7C1.c17ccc(F)cc1.c15ccccc1Cl.O=C35.N34.C46 |
O=C(COc1cccc(Cl)c1Cl)NCC(F)(F)F | 828039 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][Branch1][C][F][Branch1][C][F][F] | c14cccc(Cl)c1Cl.C5C(F)(F)F.O=C2C3.O34.N25 |
N#Cc1ccc(NC(=O)CCC(=O)NCc2cccs2)cc1 | 94644 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.C3(=O)CCC4=O.c17cccs1.N36.N45.C57 |
c1cnc2c(c1)cc(C1CCOCC1)n2CCN1CCOCC1 | 1794775 | [C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][Ring1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c1cnc2c(c1)cc5n24.C15CCOCC1.N13CCOCC1.C4C3 |
Cc1nccn1Cc1cccc(CNC(=O)N2CCC(C)CC2)c1 | 617347 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c17cccc8c1.N14CCC(C)CC1.Cc1nccn16.C34=O.C67.C58.N35 |
CCn1cc(NC(=O)N(C)Cc2noc(C3CCC3)n2)nn1 | 1508969 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring2] | n18cc7nn1.c19noc%10n1.C1%10CCC1.C45=O.N56C.CC8.N47.C69 |
COc1ccc(F)c(NCCOc2ccc(C#N)cc2)c1 | 1313186 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c14ccc(F)c7c1.c15ccc(C#N)cc1.C6C3.CO4.N67.O35 |
CC(=O)Nc1cccc(NC(=O)N(CC(C)C)CC(C)C)c1 | 630638 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c17cccc8c1.C5C(C)C.C6C(C)C.CC2=O.C34=O.N456.N27.N38 |
COc1cccc(C(=O)NC(C)COC2CCOC2)c1F | 1738651 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][C][F] | c16cccc8c1F.C15CCOC1.C7(C)C4.C38=O.CO6.N37.O45 |
Cc1noc(C)c1C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2 | 1602928 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2] | c14ccc2c(c1)NC(=O)C(C)O2.Cc1noc(C)c15.C35=O.N34 |
CC(=O)NCCNC(=O)c1cccnc1SC(F)F | 435424 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][F][F] | c16cccnc17.S7C(F)F.CC2=O.C4C5.C36=O.N24.N35 |
Cc1nn(C)c(C)c1CC(C)C(=O)N1CC(C)Sc2ccccc21 | 1305765 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(C)Sc2ccccc21.Cc1nn(C)c(C)c14.C4C(C)C3=O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.