SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C1CCc2cc(OS(=O)(=O)c3ccccc3)ccc2N1 | 240748 | [O][=C][C][C][C][=C][C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring2] | O=C1CCc2cc4ccc2N1.O4S(=O)(=O)c1ccccc1 |
Cc1oncc1C(=O)N1CCC2(CC1)NC(=O)CC2c1ccccc1 | 1494658 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCC2(CC1)NC(=O)CC25.Cc1oncc14.c15ccccc1.C34=O |
O=C(COc1ccc(Cl)c2cccnc12)NCC1CC1 | 1823599 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][Ring1][Ring1] | c15ccc(Cl)c2cccnc12.O=C3C4.C17CC1.O45.N36.C67 |
CCCCN(C)C(=O)c1ccc(-c2ccncc2)nc1N | 1138821 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15ccc6nc1N.c16ccncc1.CCCC4.N34C.C35=O |
COc1ccnc(NC(=O)C(C)(C)c2ccc(OC)c(OC)c2)c1 | 1736908 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c18ccc5c6c1.c14ccnc7c1.C3(=O)C8(C)C.CO4.N37.O5C.O6C |
O=C(NC1CCCCC1)N1CCc2[nH]c(=O)ccc2C1 | 1175332 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][Ring1][O] | N14CCc2[nH]c(=O)ccc2C1.C15CCCCC1.O=C34.N35 |
COC(=O)C(NC(=O)Cc1cccc(OC)c1)C(C)C | 459310 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16cccc4c1.C3(=O)C6.CO2.N35.O4C |
Cn1cc(NC(=O)c2ccc(Cl)cc2)cc(Br)c1=O | 1305334 | [C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Br][C][Ring1][P][=O] | Cn1cc4cc(Br)c1=O.c15ccc(Cl)cc1.C35=O.N34 |
N#CC(c1ccccc1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1 | 1434531 | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16ccccc1.c15n[nH]c(=O)[nH]1.N#CC36.C45 |
CN(Cc1cnn(C)c1)C(=O)Nc1nc2ccccc2s1 | 356073 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.c17cnn(C)c1.CN35.C34=O.C57.N46 |
CCc1ccc(O)c(C(=O)N(C)Cc2ccc(C(=O)NC)cc2)c1 | 805593 | [C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c18ccc(O)c6c1.c19ccc7cc1.C36=O.N35C.C47=O.CC8.C59.N4C |
O=C(NCCCOCc1ccco1)c1cc(=O)[nH]c2ccccc12 | 517011 | [O][=C][Branch1][=C][N][C][C][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.c18ccco1.C6CC4.O=C37.N36.O45.C58 |
COc1ccc(C(=O)NC(CO)C(O)c2ccc(N)cc2)cc1 | 899374 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.c17ccc(N)cc1.C5(CO)C7O.C36=O.CO4.N35 |
Cc1ccc(S(=O)(=O)NC(C)CN2CCCC2=O)c(F)c1 | 948302 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)c(F)c1.N15CCCC1=O.C3(C)C5.N34 |
CCNC(=O)Nc1ccc(-c2ccc3ncnc(N)c3c2)cc1 | 1504970 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][N][=C][N][=C][Branch1][C][N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring1][P] | c18ccc2ncnc(N)c2c1.c17ccc8cc1.C45=O.CC6.N46.N57 |
O=C(Nc1ccc2c(c1)OCCCO2)OCC(F)(F)F | 433325 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc2c(c1)OCCCO2.C5C(F)(F)F.O=C34.N46.O35 |
COC(=O)C(C)(C)NC(=O)CSc1ccccc1F | 422013 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.C2(=O)C4(C)C.C3(=O)C5.CO2.N34.S56 |
CC(=O)Nc1ccc(C(=O)c2ccc(F)c(C)c2)cc1 | 706736 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][S] | c16ccc(F)c(C)c1.c14ccc5cc1.CC3=O.C56=O.N34 |
CCCNC(=O)CN(CCO)c1ccc(Br)cc1 | 1368812 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C2(=O)C4.CCC3.N456.C5CO.N23 |
OC(CNCc1cnn(-c2ccccc2)n1)c1c(F)cccc1F | 1883545 | [O][C][Branch2][Ring1][Branch1][C][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.c15cnn7n1.c17ccccc1.OC6C3.N34.C45 |
Cn1nccc1CNC(=O)c1occc1-c1ccccc1 | 411661 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nccc15.c14occc16.c16ccccc1.C24=O.C35.N23 |
CC(Cn1ccnc1)NC(=O)c1cccc(Br)c1 | 490264 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.n15ccnc1.CC3C5.C24=O.N23 |
Cc1ccc(F)c(S(=O)(=O)Nc2cccc(C(N)=O)c2C)c1 | 1669047 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(F)c(S3(=O)=O)c1.c14cccc5c1C.C5(N)=O.N34 |
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1cn2cccnc2n1 | 1709282 | [O][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c17cn2cccnc2n1.c15ccc6cc1.O=C37.C48=O.C18CC1.O35.N46 |
Cc1nc(COc2ccccc2)sc1C(=O)N(C)C | 331677 | [C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc7sc16.c15ccccc1.C36=O.N3(C)C.C47.O45 |
COc1ccccc1C(C)NC(=O)COc1ccccc1F | 1597546 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc17.c15ccccc1F.C2(=O)C3.C67C.CO4.N26.O35 |
Cc1ncc(CNC(=O)N2CCC(Oc3ccccc3)CC2)s1 | 1580913 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][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] | N15CCC6CC1.Cc1ncc9s1.c17ccccc1.C45=O.C89.N48.O67 |
COc1cccc(C(=O)NCC#CCOc2ccccc2C(N)=O)c1 | 1284571 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c16ccccc19.C7C#CC4.C38=O.C9(N)=O.CO5.N37.O46 |
CNC(=O)c1ccc(CNCc2cc(=O)c3cc(C)cc(C)c3[nH]2)o1 | 1405701 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][Ring1][=N][O][Ring2][Ring1][Branch1] | c19cc(=O)c2cc(C)cc(C)c2[nH]1.c17ccc8o1.C47=O.CN4.C58.N56.C69 |
CC(CNC(=O)NCc1cc(=O)[nH]c2ccccc12)Cn1cccn1 | 1282025 | [C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c18cc(=O)[nH]c2ccccc12.CC(C5)C7.n17cccn1.C34=O.N35.N46.C68 |
Cc1c(Cl)cccc1-n1nnc(CO)c1CC(C)C | 838788 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | Cc1c4cccc1Cl.n14nnc2c13.C3C(C)C.C2O |
COC(=O)C1CCCCCC1NC(=O)c1cc(C)on1 | 1308561 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | C16CCCCCC14.c15cc(C)on1.C26=O.C35=O.CO2.N34 |
CN(CC(F)(F)F)C(=O)CNCc1ccc([S+](C)[O-])cc1 | 1281236 | [C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c16ccc([S+](C)[O-])cc1.C3C(F)(F)F.C2(=O)C4.CN23.N45.C56 |
COCCC(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1 | 1696116 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S6(=O)(=O)c1ccccc1.C17CCN6CC1.C4CC3=O.CO4.N35.C57 |
Cn1c(N)c(C(=O)c2cccs2)c(=O)n(C)c1=O | 49201 | [C][N][C][Branch1][C][N][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | Cn1c(N)c4c(=O)n(C)c1=O.c13cccs1.C34=O |
CS(=O)(=O)NC1CN(Cc2cccs2)CC2CCCOC21 | 1492226 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][O][C][Ring1][=Branch1][Ring1][S] | C15CN3CC2CCCOC12.c16cccs1.CS4(=O)=O.N45.C36 |
CC(C)C(NCC(=O)NCc1ccccc1F)c1ccccn1 | 885033 | [C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc1F.c16ccccn1.CC(C)C36.C4C2=O.N34.N25.C57 |
CC(C)CCNS(=O)(=O)c1ccc(F)cc1F | 259786 | [C][C][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1ccc(F)cc1F.CC(C)CC2.N23 |
COc1ccc2c(cnn2CCC(=O)Nc2cccc(C(C)=O)c2)c1 | 541030 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c14ccc2c(cnn27)c1.c15cccc6c1.C7CC3=O.C6(C)=O.CO4.N35 |
Cc1nc2ccccc2nc1OCC(=O)Nc1ccccc1 | 73145 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ccccc2nc15.c16ccccc1.C4C3=O.O45.N36 |
COc1cc(C#N)ccc1CN(C)CCc1ccncc1 | 1485921 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][N][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c12cc(C#N)ccc15.c16ccncc1.N34C.C4C6.CO2.C35 |
O=C(NCc1ccccn1)c1cc2c(cc1O)CCCC2 | 893466 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2] | c15cc2c(cc1O)CCCC2.c16ccccn1.O=C35.N34.C46 |
CCn1cc(NC(=O)N(C)CC2CCCC2)ccc1=O | 699606 | [C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][Ring1][P][=O] | n17cc6ccc1=O.C18CCCC1.C34=O.N45C.CC7.N36.C58 |
CCOCCCN1Cc2nc(N3CCCC(C)C3)ncc2C1=O | 616895 | [C][C][O][C][C][C][N][C][C][=N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][Ring1][S][=O] | N17Cc2nc6ncc2C1=O.N16CCCC(C)C1.C5CC7.CC4.O45 |
Cc1cc(C(=O)Nc2ccc(Cl)c(N)c2)c(C)o1 | 354125 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring1][P] | c14ccc(Cl)c(N)c1.Cc1cc5c(C)o1.C35=O.N34 |
COc1cccc(C(=O)NCCOc2ccc(F)cc2)c1 | 363193 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c16ccc(F)cc1.C38=O.C7C4.CO5.N37.O46 |
COC(=O)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)o1 | 1912515 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][O][Ring2][Ring1][C] | N14CCC7(O)CC1.c15ccc6o1.C7(F)(F)F.C35=O.C46=O.CO3 |
O=C(NCC1CCCCO1)c1c[nH]c2ccccc12 | 577251 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.C16CCCCO1.O=C35.N34.C46 |
CC(CC1CCCC1)C(=O)N1CCN(C(=O)N(C)C)CC1 | 1074083 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | N12CCN3CC1.CC(C5)C2=O.C15CCCC1.C34=O.N4(C)C |
COc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCCO2 | 1596101 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c15ccccc16.C4(C)C3=O.CO5.O46.N37 |
C=CCN(Cc1cccs1)C(=O)CNC(=O)c1ccccc1C | 1216457 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17ccccc1C.c18cccs1.C2(=O)C6.C=CC4.N245.C37=O.C58.N36 |
CN(C(=O)c1cc(F)cc(F)c1)C1CCc2ccccc2C1 | 1703727 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14CCc2ccccc2C1.c15cc(F)cc(F)c1.CN34.C35=O |
O=C(NC1CCCOC1)c1cnn(-c2ccc(F)cc2)c1 | 223857 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][=Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N] | c16ccc(F)cc1.C14CCCOC1.c15cnn6c1.O=C35.N34 |
COc1ccc(Cc2nnc(CCO)o2)c(OC)c1 | 311036 | [C][O][C][=C][C][=C][Branch1][=C][C][C][=N][N][=C][Branch1][Ring2][C][C][O][O][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13ccc7c4c1.c15nnc6o1.C6CO.CO3.C57.O4C |
O=C(OCCc1cccnc1)c1csc(-c2ccco2)n1 | 1049962 | [O][=C][Branch1][N][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | c16cccnc1.c15csc7n1.c17ccco1.O=C35.C4C6.O34 |
O=C(NCc1ccco1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2 | 339383 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][O][=O][O][C][C][Ring1][=N] | c16cn2c3c(ccc(Cl)c3c1=O)OCC2.c17ccco1.O=C46.N45.C57 |
CCc1noc(CC)c1CNC(=O)c1cccc(C)c1O | 1302513 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O] | c14cccc(C)c1O.c15noc6c17.C24=O.CC5.C6C.C37.N23 |
O=C(CNC(=O)C1CC1)NC1CCc2cc(F)ccc21 | 680707 | [O][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N3C1CCc2cc(F)ccc21.O=C3C5.C46=O.C16CC1.N45 |
CC(=O)N1CCC2(CC1)CN(c1ncccn1)CC21CCN(C)C1=O | 1505631 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | N13CCC2(CC1)CN4CC21CCN(C)C1=O.c14ncccn1.CC3=O |
COC(=O)c1ccc2ccn(CC3CCCO3)c(=O)c2c1 | 1452461 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P] | c15ccc2ccn6c(=O)c2c1.C17CCCO1.C45=O.CO4.C67 |
O=C(NCCc1c(F)cccc1F)c1ccc2cc[nH]c2c1 | 759699 | [O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.c16c(F)cccc1F.O=C35.C4C6.N34 |
CCN(CC1CCCO1)S(=O)(=O)c1cnc(N)nc1 | 721364 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | S4(=O)(=O)c1cnc(N)nc1.C15CCCO1.N234.CC2.C35 |
COc1ncccc1C(=O)NCC1CC(=O)N(C2CCCC2)C1 | 918908 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | c14ncccc16.C17CC(=O)N8C1.C18CCCC1.C36=O.CO4.N35.C57 |
CCCc1n[nH]c(C2CN(C(=O)C3CCC(=O)N3)CCO2)n1 | 1105214 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][O][Ring1][=C][=N][Ring2][Ring1][Ring1] | C17CN4CCO1.c16n[nH]c7n1.C15CCC(=O)N1.CCC6.C45=O |
CN(c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1)C1CC1 | 1460966 | [C][N][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][=O][=C][S][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | n16c(=O)c(C#N)cn8c1=O.c14nc7cs1.CN45.C18CC1.C15CC1.C67 |
COc1c(C)c(OCC(O)C(C)(C)O)cc(CO)c1CO | 252970 | [C][O][C][=C][Branch1][C][C][C][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][=C][C][Branch1][Ring1][C][O][=C][Ring1][P][C][O] | c13c6c5cc4c1C.C2C(O)C(C)(C)O.CO3.O24.C5O.C6O |
COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(C)cc1 | 1112219 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C3(=O)C1=C(c2ccccc2)NC(=O)NC14.c14ccc(C)cc1.CO3 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2)c1C | 367268 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C] | c16c(C)[nH]c5c1C.c14ccccc1.CC6=O.C35=O.N34 |
CCNC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 | 220237 | [C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cn8nc19.c18ccccc1.c19ccccc1.C34=O.CC5.N35.N46.C67 |
Cc1nn(CC(=O)NC(C)c2ccccc2)c(C)c1Cl | 97112 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1nn5c(C)c1Cl.c16ccccc1.C5C3=O.C46C.N34 |
CCOc1ccc(NC(=O)c2cc3c(C)nn(C)c3s2)cc1OC | 206386 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c19cc2c(C)nn(C)c2s1.c16ccc8cc17.C49=O.CC5.O56.N48.O7C |
Cn1cc(-c2ncnc3c2CCN(C(=O)c2cnccn2)CC3)cn1 | 1753411 | [C][N][C][=C][Branch2][Ring1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | c16ncnc2c1CCN4CC2.Cn1cc6cn1.c15cnccn1.C45=O |
COc1cc(C)c(C(=O)N(C)CC2CCOC2)cc1OC | 1300763 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][P][O][C] | c14cc(C)c7cc15.C18CCOC1.C37=O.N36C.CO4.C68.O5C |
CCN(CC1CCOC1)C(=O)c1[nH]nc(C)c1Br | 672856 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Br] | c15[nH]nc(C)c1Br.C16CCOC1.N234.C25=O.CC3.C46 |
CCCN(C)C(=O)Nc1ccccc1C(=O)N1CCOCC1 | 815474 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N14CCOCC1.CCC5.N25C.C23=O.C47=O.N36 |
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cnn(C)c1 | 1559567 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1onc6c15.c16ccccc1Cl.c14cnn(C)c1.C35=O.N34 |
COc1ccc(CNC(=O)N(C)C2CCCC(C)C2)cn1 | 1218776 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c15ccc8cn1.C17CCCC(C)C1.C34=O.N47C.CO5.C68.N36 |
COc1ccc(-c2c(CC(C)C)noc2N)cc1F | 553347 | [C][O][C][=C][C][=C][Branch1][P][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][C][=Ring1][=Branch2][N][C][=C][Ring1][S][F] | c13ccc5cc1F.c15c4noc1N.C4C(C)C.CO3 |
Cc1nc2ccc(NC(=O)CCC(=O)c3ccccc3)cc2o1 | 1064340 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2ccc5cc2o1.C4(=O)CCC6=O.c16ccccc1.N45 |
Cc1n[nH]c(C)c1S(=O)(=O)N(CC(C)O)CC(C)O | 556786 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O] | Cc1n[nH]c(C)c1S4(=O)=O.C2C(C)O.C3C(C)O.N234 |
COc1cccc(C(=O)Nc2cc(Cl)c(=O)n(C)c2)c1F | 1386793 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][=C][Ring2][Ring1][C][F] | c15cc(Cl)c(=O)n(C)c1.c14cccc6c1F.C36=O.CO4.N35 |
O=C(COC(=O)COc1ccc2c(c1)CCC2)Nc1ccccc1F | 1593235 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccc2c(c1)CCC2.c18ccccc1F.O=C4C5.C3(=O)C6.O35.O67.N48 |
CC(C)(C)c1nnc(NC(=O)c2cccc(F)c2)s1 | 1764284 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#C] | c15cccc(F)c1.c16nnc4s1.CC6(C)C.C35=O.N34 |
CC(CO)NC(=O)Nc1nc(Cc2ccccc2)cs1 | 1934466 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][N] | c16nc7cs1.c18ccccc1.CC5CO.C34=O.N35.N46.C78 |
COc1ncccc1C1NCCc2c1ccc(C)c2Cl | 1094218 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl] | c13ncccc1C1NCCc2c1ccc(C)c2Cl.CO3 |
Cc1ccsc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1 | 278019 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c14ccc5cc1.Cc1ccsc16.C3(=O)C(C)C.C26=O.N24.N35 |
CC(C)(C)CC(=O)NCC(=O)Nc1cccc(-n2cnnc2)c1 | 863091 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | CC(C)(C)CC3=O.c16cccc7c1.n17cnnc1.C5C4=O.N35.N46 |
CSc1nc(C)c(CCC(=O)Nc2nccs2)c(C)n1 | 166461 | [C][S][C][=N][C][Branch1][C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][C] | c16nc(C)c5c(C)n1.C5CC3=O.c14nccs1.CS6.N34 |
NC(C(=O)N1CCc2ccc(F)cc2C1)c1ccccc1 | 1557203 | [N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2ccc(F)cc2C1.c14ccccc1.NC4C3=O |
COc1nc2ccn(Cc3nc(C)cc(=O)[nH]3)c(=O)c2cc1C#N | 914753 | [C][O][C][=N][C][C][=C][N][Branch1][S][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C][#N] | c14nc2ccn5c(=O)c2cc1C#N.c16nc(C)cc(=O)[nH]1.CO4.C56 |
O=C(c1cc(-c2ccccc2)on1)N1CCCCC1c1cccnc1 | 1004911 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N13CCCCC15.c14cc6on1.c16ccccc1.c15cccnc1.O=C34 |
CC(=O)Nc1ccc(C#CCNC(=O)c2ccc(F)c(F)c2)cc1 | 1522789 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(C#CC5)cc1.c17ccc(F)c(F)c1.CC3=O.C47=O.N36.N45 |
CCn1cc(NC(=O)CCc2cc(OC)ccc2OC)ccc1=O | 627731 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][Ring2][Ring1][Branch1][=O] | n17cc6ccc1=O.c18cc4ccc15.C3(=O)CC8.CC7.N36.O4C.O5C |
CCOc1ncccc1C(=O)N(CC(C)C)CC(C)C | 1190599 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] | c14ncccc17.C5C(C)C.C6C(C)C.C27=O.N256.CC3.O34 |
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cccnc1 | 31904 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(Cl)ccc14.c15cccnc1.C3(C)C2=O.O34.N25 |
Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1 | 125662 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCO2.Cc1ccc7cc1.C4(=O)C5.N47.O56 |
COc1cc(NC(=O)c2cncc(Br)c2)ncn1 | 1149032 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][=N][Ring1][S] | c14cc5ncn1.c16cncc(Br)c1.C36=O.CO4.N35 |
Cc1nc(C2CC2)ncc1-c1nsc(Nc2ccccc2)n1 | 43494 | [C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N] | Cc1nc5ncc16.c16nsc3n1.c14ccccc1.C15CC1.N34 |
C#CCNC(=O)N(CC=C)Cc1ccc(OC)cc1 | 1229252 | [C][#C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc4cc1.C#CC5.C23=O.N367.C6C=C.N25.C78.O4C |
CCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3OC)ccc21 | 276664 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18nnc2cc7ccc21.c16cc(Cl)ccc15.C47=O.CC8.N46.O5C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.