SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1 | 349709 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C] | CS(=O)(=O)c1cccc4c1.N13CCCCC1.C34=O |
CC(=O)Nc1c(Cc2ccccc2)c2ccccc2n1C | 925098 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C] | c14c5c2ccccc2n1C.c16ccccc1.CC3=O.N34.C56 |
Cc1nc(C)c(CC(=O)N(C)CCc2ccc(F)cc2)c(=O)[nH]1 | 758327 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc(C)c5c(=O)[nH]1.c16ccc(F)cc1.C5C3=O.N34C.C4C6 |
COc1ccc(OC)c(NC(=O)c2cc(F)ccc2-n2cnnn2)c1 | 336655 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c14ccc5c6c1.c17cc(F)ccc18.n18cnnn1.C37=O.CO4.O5C.N36 |
Cc1noc(C)c1NC(=O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1 | 852436 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring1][#C] | c17ccc2c(c1)CCC2.Cc1noc(C)c15.C16CC(=O)N7C1.C46=O.N45 |
Cc1ccc2c(c1)NC1(CCC(C)CC1)C(=O)N2CCCO | 1130590 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][Branch1][O][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][O] | Cc1ccc2c(c1)NC1(CCC(C)CC1)C(=O)N2CCCO |
O=C(NCc1cscn1)c1ccc(N2CCCC2=O)cc1 | 719557 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc7cc1.N17CCCC1=O.c16cscn1.O=C35.N34.C46 |
O=C(Nc1ccc2c(c1)CCC2)N1CCN(C(=O)c2ccoc2)CC1 | 1649334 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | c16ccc2c(c1)CCC2.N14CCN5CC1.c17ccoc1.O=C34.C57=O.N36 |
Cc1cc2cc(NC(=O)c3n[nH]c4ccccc34)ccc2o1 | 339198 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1cc2cc6ccc2o1.c17n[nH]c2ccccc12.C57=O.N56 |
CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccsc2)c1 | 378138 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][#C] | CS(=O)(=O)c1ccc(Cl)c4c1.c15ccsc1.C35=O.N34 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C1CCC(=O)CC1C | 1434811 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C] | C15CCC(=O)CC1C.Cc1cn6nc14.c16ccccc1Cl.C35=O.N34 |
CCC(CC)C(=O)Nc1ccc(N2CCNC2=O)cc1 | 1641904 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | CCC(CC)C3=O.c14ccc5cc1.N15CCNC1=O.N34 |
Cc1ncc(CNC(=O)N(C)Cc2cnn(C)c2)s1 | 1580662 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ncc7s1.c18cnn(C)c1.C34=O.N46C.C57.N35.C68 |
CC1COCCN1C(=O)Cc1csc(Cc2ccccn2)n1 | 702805 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | CC1COCCN13.c14csc5n1.c16ccccn1.C3(=O)C4.C56 |
CC(CC(=O)OCc1ccc2ncccc2c1)NC(=O)C1CCCC1 | 890658 | [C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c18ccc2ncccc2c1.CC6CC3=O.C17CCCC1.C47=O.O35.C58.N46 |
COc1ccc(N)cc1NS(=O)(=O)c1ccccc1C | 1121036 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | S3(=O)(=O)c1ccccc1C.c12ccc(N)cc14.CO2.N34 |
O=C(NCC#CCN1CCc2ccccc2C1)NCc1cccs1 | 1081779 | [O][=C][Branch2][Ring1][Ring2][N][C][C][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | N16CCc2ccccc2C1.C5C#CC6.c18cccs1.O=C34.N35.N47.C78 |
Cc1c(CCC(=O)NCc2cccnc2)cnn1C | 1806129 | [C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][N][Ring1][P][C] | Cc1c5cnn1C.c16cccnc1.C5CC3=O.N34.C46 |
CCn1cc(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)cn1 | 1069886 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c14ccc6c(Cl)c1.n17cc5cn1.C35=O.C6(N)=O.CC7.N34 |
CCCCc1nnc(NC(=O)Nc2c(C)n[nH]c2C)s1 | 1360183 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][S][Ring1][S] | c16c(C)n[nH]c1C.c17nnc5s1.CCCC7.C34=O.N35.N46 |
O=C(NCC(O)c1cccc2ccccc12)c1cnccn1 | 1865846 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16cccc2ccccc12.c15cnccn1.C4C6O.O=C35.N34 |
Cc1ccccc1OCCOC(=O)c1ccc(N)cc1Cl | 520261 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c16ccc(N)cc1Cl.Cc1ccccc15.C3C4.C26=O.O35.O24 |
O=C1CC(Cc2ccccc2)c2c(-c3ccco3)n[nH]c2N1 | 921761 | [O][=C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][C][=Ring1][#Branch2][N][Ring2][Ring1][Branch1] | O=C1CC(C4)c2c5n[nH]c2N1.c14ccccc1.c15ccco1 |
COc1ccccc1CNC(=O)C1CCN(c2cnccn2)CC1 | 102891 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c14ccccc18.C17CCN6CC1.c16cnccn1.C37=O.CO4.C58.N35 |
CC1CC(=O)N(Cc2ccc(F)c(Br)c2)C1 | 849422 | [C][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][#C] | c14ccc(F)c(Br)c1.CC1CC(=O)N3C1.C34 |
CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12 | 32191 | [C][C][C][=C][C][=C][C][C][Branch1][Ring1][C][#N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | c18cccc2c(C#N)cn6c12.c17ccco1.C6C4=O.CC8.N45.C57 |
CC1=CCC2CN(C(=O)c3coc4c3C(=O)CCC4)CC2C1 | 976816 | [C][C][=C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][C][Ring1][P][C][Ring2][Ring1][Branch1] | CC1=CCC2CN5CC2C1.c16coc2c1C(=O)CCC2.C56=O |
Cc1ccc(-c2cc(NC(=O)C3COc4ccccc4O3)on2)cc1 | 134372 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | C17COc2ccccc2O1.Cc1ccc8cc1.c18cc6on1.C57=O.N56 |
NC(=O)COC(=O)c1csc(Cc2ccccc2)n1 | 619834 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | c15csc6n1.c17ccccc1.NC(=O)C4.C35=O.O34.C67 |
CCn1c(C)cc(C(=O)Nc2ccccc2N2CCCC2)c1C | 1628690 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2][C] | n17c(C)cc6c1C.c14ccccc15.N15CCCC1.C36=O.CC7.N34 |
COc1ccc(C)cc1NCC(O)c1ccc2c(c1)CCC2 | 1838185 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.c13ccc(C)cc15.C4C6O.CO3.N45 |
CSc1cc(C(=O)N2CCC(Oc3ccccc3)CC2)ccn1 | 1570188 | [C][S][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch1] | c18cc7ccn1.N14CCC5CC1.c16ccccc1.C47=O.CS8.O56 |
Cc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cc1-n1cnnn1 | 1382187 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][N][C][=N][N][=N][Ring1][Branch1] | c16c[nH]c2cccc(F)c12.Cc1ccc5cc17.n17cnnn1.C46=O.N45 |
Cc1ccc2nc(SCC(=O)N3CCCC3)c(C)cc2c1 | 27195 | [C][C][=C][C][=C][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc6c(C)cc2c1.N14CCCC1.C5C4=O.S56 |
Cc1cc(C)n2nc(C(=O)NCC3CCCC(C)C3)nc2n1 | 760063 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.C17CCCC(C)C1.C46=O.N45.C57 |
CCOC(=O)C(N)Cc1nc2c(OC)cccc2s1 | 1110271 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][S][Ring1][O] | c16nc2c5cccc2s1.C3(=O)C(N)C6.CC4.O34.O5C |
Cc1cccc(N2CC(C(=O)NC(C)(C)C)CC2=O)c1 | 188254 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.N16CC5CC1=O.C4(C)(C)C.C35=O.N34 |
CC(=O)c1c(C)[nH]c(C(=O)CSc2ncccc2C#N)c1C | 149396 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][C][C] | c15c(C)[nH]c4c1C.c16ncccc1C#N.C4(=O)C3.CC5=O.S36 |
CCCCN(C)S(=O)(=O)N1CCCC1C(=O)OC | 460859 | [C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C] | N3(C)S(=O)(=O)N1CCCC14.CCCC3.C24=O.O2C |
NC(=O)C1(CNS(=O)(=O)c2cccc(F)c2)CCOCC1 | 640747 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][C] | S4(=O)(=O)c1cccc(F)c1.C156CCOCC1.NC5=O.C36.N34 |
O=C(CCCOc1ccc2c(c1)CCC2)N1CCOCC1C1CC1 | 1369818 | [O][=C][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15ccc2c(c1)CCC2.N13CCOCC16.O=C3CCC4.C16CC1.O45 |
CCOC(=O)CC(C)CNC(=O)Nc1ccccc1F | 1342705 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)CC(C)C6.c17ccccc1F.C34=O.CC5.O25.N36.N47 |
O=C(NCCOCc1ccccc1)c1cccnc1 | 821978 | [O][=C][Branch1][=C][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccccc1.c16cccnc1.O=C26.C5C3.N25.O34.C47 |
O=C(c1ccoc1)N1CCC2(CCCN(CC3CC3)C2=O)C1 | 273154 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][C][Ring1][#C] | N14CCC2(CCCN6C2=O)C1.c15ccoc1.O=C45.C17CC1.C67 |
COC(=O)c1cc(CNC(=O)CN2CCCCC2=O)oc1C | 1559157 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][O][C][=Ring1][P][C] | c16cc8oc1C.N17CCCCC1=O.C4(=O)C7.C36=O.CO3.C58.N45 |
CC(C)N(Cc1ccccc1)C(=O)c1ccc(F)cc1F | 10523 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c16ccccc1.CC3C.N234.C25=O.C46 |
O=C(CNC(=O)C1CCCC1)OCc1ccccc1Cl | 566755 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.C16CCCC1.O=C2C5.C36=O.N35.O24.C47 |
CN1C(=O)CN(C(=O)OC(C)(C)C)C1C(C)(C)C | 1584945 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] | CN1C(=O)CN3C15.C4(C)(C)C.C5(C)(C)C.C23=O.O24 |
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccc(F)cc2C1 | 1919270 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2ccc(F)cc2C1.c15ccc2c(c1)COC2.O=C34.N35 |
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1S(N)(=O)=O | 1778927 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1ccc4cc1S(N)(=O)=O.c15c(C)noc1C.C3(=O)CC5.N34 |
COc1ccc(SCCC(=O)NC2CCCC2C)cc1OC | 1166140 | [C][O][C][=C][C][=C][Branch1][P][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.C17CCCC1C.C6CC3=O.CO4.S68.N37.O5C |
CCCOc1ccc(-c2nc(C(=O)NCC)cs2)cc1OC | 454814 | [C][C][C][O][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=C][S][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c15ccc9cc16.c19nc8cs1.CCC4.C38=O.O45.N37.C7C.O6C |
Cc1cnn(CCC(=O)Nc2ccc3nc(C)oc3c2)c1 | 1235589 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring2] | c15ccc2nc(C)oc2c1.Cc1cnn6c1.C6CC4=O.N45 |
O=c1nc(Nc2ncccn2)sc2ccccc12 | 229503 | [O][=C][N][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | O=c1nc3sc2ccccc12.c14ncccn1.N34 |
Cn1ccnc1C(NC(=O)NCC1CCCO1)c1ccccc1F | 633519 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccccc1F.Cn1ccnc17.C16CCCO1.C478.C23=O.N24.N35.C56 |
Cn1c(=O)c2sccc2n2c(COc3cccc(Cl)c3)nnc12 | 565392 | [C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][=C] | Cn1c(=O)c2sccc2n2c6nnc12.c15cccc(Cl)c1.C46.O45 |
Cc1cc(C(=O)Nc2ccc(OC(C)C)cc2C(F)(F)F)on1 | 943079 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][=Branch1] | c16ccc5cc18.Cc1cc7on1.C8(F)(F)F.C37=O.C4(C)C.N36.O45 |
COc1cccc(OCC(=O)Nc2nc(-c3ccncc3)cs2)c1 | 1616072 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.c18nc9cs1.c19ccncc1.C5C4=O.CO6.O57.N48 |
C#Cc1cccc(N(C(=O)c2scnc2C2CC2)C(C)C)c1 | 1352530 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | C#Cc1cccc5c1.c16scnc17.N345.C36=O.C17CC1.C4(C)C |
CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1cccc(C#N)c1 | 205868 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | C2(=O)C1=C(C)N4C(=O)NC15.c15cccc(C#N)c1.CC3.O23.C4C |
CC1CC1c1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccccc23)o1 | 428463 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c16cc(=O)[nH]c2ccccc12.c18ccc7o1.CC1CC18.N45C.C46=O.C57 |
CCc1ccc2c(CNc3ccc(NC(C)=O)cc3)cc(=O)oc2c1 | 152424 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c18ccc2c9cc(=O)oc2c1.c16ccc7cc1.C4(C)=O.CC8.C59.N56.N47 |
CN(c1cccc(C#N)c1)S(=O)(=O)C1CCOCC1 | 835214 | [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][O][C][C][Ring1][=Branch1] | S2(=O)(=O)C1CCOCC1.c13cccc(C#N)c1.CN23 |
O=C(C1CCC1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1 | 454535 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1] | N14CCCC6C1.N16CCN5CC1.c15ccc(F)cc1.C17CCC1.O=C47 |
COc1ccc2[nH]cc(C(=O)NCCCc3ccccc3)c2n1 | 1168451 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch1] | c15ccc2[nH]cc7c2n1.c18ccccc1.C6CC8.C47=O.CO5.N46 |
Cc1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1 | 280625 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | c17cc(=O)n2nc(C)sc2n1.Cc1cccc6c1.C46=O.O45.C57 |
COC(=O)Cn1cc(NC(=O)c2cccn2C(C)C)cn1 | 500978 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][=N][Ring1][S] | n17cc5cn1.c16cccn18.C3(=O)C7.C46=O.C8(C)C.CO3.N45 |
O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c([nH]c1=O)CCC2 | 701459 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2] | c15cc2c([nH]c1=O)CCC2.c14cccc6c1.C6(F)(F)F.O=C35.N34 |
COC1CCCC(OC(=O)c2cnc(C3CCCO3)s2)C1 | 1909595 | [C][O][C][C][C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | C15CCCC6C1.c17cnc8s1.C18CCCO1.C47=O.CO5.O46 |
CC(C)n1cnnc1C1CCCN(S(=O)(=O)c2c[nH]cn2)C1 | 1486922 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C] | S3(=O)(=O)c1c[nH]cn1.C15CCCN3C1.n14cnnc15.CC4C |
CCCCc1n[nH]c(N)c1-c1ccc(OC)c(OC)c1 | 489061 | [C][C][C][C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c15ccc2c3c1.c14n[nH]c(N)c15.CCCC4.O2C.O3C |
Cc1sc(=O)n(CC(=O)Nc2ccc(-n3ccnc3)cc2)c1C | 754816 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=Ring2][Ring1][Branch1][C] | Cc1sc(=O)n6c1C.c15ccc7cc1.n17ccnc1.C6C4=O.N45 |
CCN1CC(C(=O)N(CC)Cc2ccc(C(=O)N(C)C)cc2)CC1=O | 1152047 | [C][C][N][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1][=O] | N19CC7CC1=O.c1%10ccc8cc1.C37=O.N356.C48=O.N4(C)C.CC9.C5C.C6%10 |
Cc1ccc(C)c(OCCNc2ncccc2C(N)=O)c1 | 1822303 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][O][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c4c1.c16ncccc17.C3C5.C7(N)=O.O34.N56 |
CC(Cc1ccccc1)NCc1cccnc1C#N | 837824 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][#N] | c15cccnc1C#N.c14ccccc1.CC2C4.N23.C35 |
O=C(NCc1nc(-c2ccccc2)no1)C1CCCC1 | 1825624 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c16nc7no1.c17ccccc1.C15CCCC1.O=C35.N34.C46 |
CCN(Cc1ccc(OC)cc1)C(=O)c1cc(Cl)c[nH]1 | 1827869 | [C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c17ccc3cc1.c16cc(Cl)c[nH]1.N245.C26=O.CC4.C57.O3C |
COC1CCN(C(C(=O)N2CCCCC2)c2ccccc2)CC1 | 743045 | [C][O][C][C][C][N][Branch2][Ring1][Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | C14CCN5CC1.N13CCCCC1.c16ccccc1.C56C3=O.CO4 |
CCN(C(=O)COc1ccc2ccc(OC)cc2c1)C1CC1 | 1190331 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][C][C][Ring1][Ring1] | c15ccc2ccc6cc2c1.C3(=O)C4.N378.C18CC1.CC7.O45.O6C |
COCCc1nc(C2(c3ccc(Cl)cc3)CCC2)n(CCO)n1 | 1410098 | [C][O][C][C][C][N][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][N][Branch1][Ring2][C][C][O][N][=Ring2][Ring1][Ring1] | c16nc7n5n1.c18ccc(Cl)cc1.C178CCC1.C4C6.C5CO.CO4 |
CNC(=O)c1cccc(NCC(=O)NCc2ccco2)c1 | 1858510 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | c18cccc7c1.c19ccco1.C5C4=O.C38=O.CN3.N57.N46.C69 |
CCC1COC2(CCCN(C(=O)c3ccno3)C2)C1 | 1927479 | [C][C][C][C][O][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][=N][C][Ring1][P] | C16COC2(CCCN4C2)C1.c15ccno1.C45=O.CC6 |
CC(=O)N1CCC(NC(=O)NCc2ccncc2)CC1 | 633750 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCC7CC1.c18ccncc1.CC3=O.C45=O.N47.N56.C68 |
COc1ccc(F)cc1C(=O)OC1CCCC(OC)C1 | 1701334 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2] | c15ccc(F)cc16.C13CCCC4C1.C26=O.CO5.O23.O4C |
CCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NC(C)C | 998699 | [C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c15ccc(S7(=O)=O)cc18.N7(C)C.C23=O.C6(C)C.CC4.O45.N28.N36 |
Cc1c(C(=O)Nc2cc(C#N)ccc2OC(C)C)cnn1C | 768911 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][C][=N][N][Ring2][Ring1][Ring2][C] | c16cc(C#N)ccc15.Cc1c7cnn1C.C37=O.C4(C)C.N36.O45 |
CCC(C(=O)NCCCn1ncc2ccccc21)n1cccn1 | 1416915 | [C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=N][Ring1][Branch1] | n16ncc2ccccc21.CCC5C3=O.n15cccn1.C4CC6.N34 |
CNC(=O)NCC(=O)N(C)c1ccc(OC)c(F)c1 | 1377714 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c17ccc5c(F)c1.C6C4=O.C23=O.N47C.CN2.N36.O5C |
COc1ccc(F)cc1C(=O)CCC(=O)N1CCCC1 | 708199 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c13ccc(F)cc14.C4(=O)CCC2=O.N12CCCC1.CO3 |
COc1ccc(C(=O)N2CCCC(CCC(=O)N3CCCC3)C2)o1 | 220626 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][O][Ring2][Ring1][=Branch1] | N14CCCC8C1.c16ccc7o1.C8CC5=O.N15CCCC1.C47=O.CO6 |
COCCN(CCOC)C(=O)c1cc(Cl)cc(Cl)c1 | 635456 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17cc(Cl)cc(Cl)c1.C3C5.N256.C6C4.C27=O.CO3.O4C |
CC(C)C(=O)NCCCNC(=O)c1cn(C)nc1C(C)(C)C | 1429157 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16cn(C)nc17.CC(C)C2=O.C4CC5.C7(C)(C)C.C36=O.N24.N35 |
O=C(Cn1ccc2ccccc21)NC(C1CC1)C1CC1 | 658015 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | n15ccc2ccccc21.O=C3C5.C467.C16CC1.C17CC1.N34 |
Cc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2ccco2)n1 | 366825 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c(C#N)c7n1.c16ccco1.C5C3=O.N34C.S57.C46 |
O=C(c1cc(=O)c2ccccc2o1)N1CCCn2cncc2C1 | 1006171 | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][#Branch2] | c14cc(=O)c2ccccc2o1.N13CCCn2cncc2C1.O=C34 |
CS(=O)(=O)N1CCCN(C(=O)CCc2ccsc2)CC1 | 1827796 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][S] | N14CCCN3CC1.C3(=O)CC5.c15ccsc1.CS4(=O)=O |
COCCOc1ccc(CNC(=O)c2ccc[nH]2)cc1 | 1877277 | [C][O][C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc9cc1.c18ccc[nH]1.C4C5.C38=O.CO4.O56.C79.N37 |
Cc1cc(C)n(-c2cncc(NC(CO)Cc3ccccc3)n2)n1 | 1210208 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n7n1.c17cncc5n1.c16ccccc1.C4(C6)CO.N45 |
COc1cc(CNC(=O)c2ccc(F)cc2)ccc1OC(F)F | 166530 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c14cc8ccc15.c17ccc(F)cc1.O5C(F)F.C37=O.CO4.C68.N36 |
CCC(CO)N(Cc1cccnc1)C(=O)c1ccc(C)[nH]c1=O | 755196 | [C][C][C][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O] | c15ccc(C)[nH]c1=O.c16cccnc1.CCC3CO.N234.C25=O.C46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.