SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)c1csc(C(=O)N(C)c2ncccc2C#N)c1 | 1487720 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][P] | c14ncccc1C#N.c16csc5c1.CC6=O.C35=O.N34C |
CN(CC1CCCC1)C(=O)c1ccc(S(N)(=O)=O)o1 | 1837037 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c14ccc(S(N)(=O)=O)o1.C15CCCC1.CN23.C24=O.C35 |
COc1ccc2ccn(CCOCC(F)(F)F)c(=O)c2c1 | 1487163 | [C][O][C][=C][C][=C][C][=C][N][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2ccn6c(=O)c2c1.C4C(F)(F)F.C6C3.CO5.O34 |
CN1CCCC2(CCN(C(=O)CCn3cncn3)C2)C1=O | 913972 | [C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] | CN1CCCC2(CCN4C2)C1=O.C4(=O)CC5.n15cncn1 |
Cc1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCCC1=O | 115522 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1][=O] | Cc1cc4ccc16.c15ccccc1Cl.N16CCCCC1=O.C35=O.N34 |
COc1ccc2oc(C(C)NC(C)c3nnc(C)o3)c(C)c2c1 | 1547662 | [C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2oc7c(C)c2c1.c18nnc(C)o1.C57C.C68C.CO4.N56 |
COc1ncccc1CNC(=O)Cc1ccc(C(F)(F)F)cc1 | 1065860 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13ncccc15.c16ccc7cc1.C2(=O)C6.C7(F)(F)F.CO3.C45.N24 |
COc1cc(OC)cc(C(=O)NCCC(=O)Nc2cc(C)on2)c1 | 191380 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15cc6cc9c1.c18cc(C)on1.C7CC4=O.C39=O.CO5.O6C.N37.N48 |
CC(C)(C)c1[nH][nH]c(=O)c1C(=O)CCCOc1ccccc1F | 649503 | [C][C][Branch1][C][C][Branch1][C][C][C][NH1][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15[nH][nH]c(=O)c14.c13ccccc1F.C4(=O)CCC2.CC5(C)C.O23 |
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1 | 1852399 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18cnn9c1.C9(C)(C)C.CC3=O.C45=O.N36.N47.N58 |
Cc1ccc(C)c2nc3c(cc12)c(N)nn3CCO | 1608599 | [C][C][=C][C][=C][Branch1][C][C][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][N][=N][N][Ring1][Branch2][C][C][O] | Cc1ccc(C)c2nc3c(cc12)c(N)nn34.C4CO |
CC(C1CC1)n1nccc1NC(=O)CCCn1cncn1 | 996039 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1] | n14nccc13.C2(=O)CCC5.n15cncn1.CC46.C16CC1.N23 |
CC1CN(c2ccccc2NC(=O)C2CC(=O)N(C)C2)CC(C)O1 | 762334 | [C][C][C][N][Branch2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CC(C)O1.c14ccccc15.C16CC(=O)N(C)C1.C36=O.N35 |
CCN1CCC2(CN(Cc3ccoc3)CC2c2ccccc2)C1=O | 1751148 | [C][C][N][C][C][C][Branch2][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | N15CCC2(CN4CC27)C1=O.c17ccccc1.c16ccoc1.CC5.C46 |
CN(C)C(=O)C1CCCN1c1ncnc2ccccc12 | 374583 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14ncnc2ccccc12.C15CCCN14.CN3C.C35=O |
NC(=O)C1CCN(C(=O)c2cc(-c3ccco3)nc3ccccc23)C1 | 984152 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | c16cc7nc2ccccc12.C15CCN4C1.c17ccco1.NC5=O.C46=O |
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Cl)cc1 | 11630 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc6cc1.c15ccccc1Cl.C6C4.C35=O.N34 |
COCc1ccc(C(=O)N2CCC3(CCCCC3)CC2)o1 | 1456346 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][O][Ring2][Ring1][C] | N14CCC2(CCCCC2)CC1.c17ccc6o1.C46=O.CO5.C57 |
COC(=O)NCCCC(=O)NC(C)(C)c1ccc(F)cc1Cl | 969166 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.C5CCC4=O.C67(C)C.C23=O.CO2.N35.N46 |
Cc1cccc(NC(=O)c2ccc3snnc3c2)c1 | 143127 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c16ccc2snnc2c1.Cc1cccc5c1.C46=O.N45 |
C=CC1CCN(C(=O)C2COc3ccc(F)cc3C2)CC1 | 1392118 | [C][=C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | C15COc2ccc(F)cc2C1.C=CC1CCN4CC1.C45=O |
Cn1nc(C(=O)NCc2cccc(Cl)c2)c(=O)c2cc(F)ccc21 | 544956 | [C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | Cn1nc5c(=O)c2cc(F)ccc21.c16cccc(Cl)c1.C35=O.N34.C46 |
COC(=O)c1nsc(C(=O)Nc2cc(C)cc(C)c2)c1N | 1142115 | [C][O][C][=Branch1][C][=O][C][=N][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][S][N] | c15cc(C)cc(C)c1.c16nsc7c1N.C36=O.C47=O.CO3.N45 |
Cn1cccc1C1COCCN1Cc1ccc(F)c(C#N)c1 | 1756450 | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c13ccc(F)c(C#N)c1.C14COCCN12.Cn1cccc14.C23 |
OCc1cccnc1Oc1ccc2ccccc2c1 | 546806 | [O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.c15cccnc13.OC5.O34 |
CC(C)NC(=O)C(NC(=O)c1[nH]nc2c1COCC2)C(C)C | 1167655 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C] | c17[nH]nc2c1COCC2.C3(=O)C6C(C)C.CC5C.C47=O.N35.N46 |
CC(C)C(=O)NCCNC(=O)c1ccc2nnn(C)c2c1 | 1488401 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2nnn(C)c2c1.CC(C)C3=O.C5C6.C47=O.N35.N46 |
NC(=O)c1c(OC(F)F)cccc1OC(F)F | 960349 | [N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F] | c14c2cccc13.O2C(F)F.O3C(F)F.NC4=O |
CN(CCC#N)C(=O)COc1ccc(Br)cc1Cl | 1591750 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.C5CC#N.C2(=O)C3.CN25.O34 |
CC(NC(=O)c1ccc(N(C)C)nc1)c1ccc2[nH]c(=O)[nH]c2c1 | 806143 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2[nH]c(=O)[nH]c2c1.c16ccc5nc1.CC47.C36=O.N5(C)C.N34 |
Cc1ccccc1C(C#N)NC(=O)CCOC(C)C | 902109 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C] | Cc1ccccc16.C2(=O)CC3.C56C#N.C4(C)C.N25.O34 |
COC(=O)c1ccc(Cn2nnc(-c3ccco3)n2)cc1 | 498169 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P] | c15ccc7cc1.n16nnc8n1.c18ccco1.C45=O.CO4.C67 |
O=C(CC1C(=O)N=C2Nc3ccccc3N21)Nc1ccccc1F | 258351 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C16C(=O)N=C2Nc3ccccc3N21.c15ccccc1F.O=C4C6.N45 |
Cc1cc(C(=O)NCC(=O)C(C)(C)C)c2c(C)nn(C)c2n1 | 1697255 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2c(C)nn(C)c2n1.C4C(=O)C(C)(C)C.C35=O.N34 |
COc1ccc(NC(=O)c2cccc(N)n2)cc1C | 1664912 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][S][C] | c14ccc5cc1C.c16cccc(N)n1.C36=O.CO4.N35 |
Fc1ccc(C2CN(Cc3cnc4ccsc4c3)CCO2)cc1F | 1439203 | [F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1][F] | c16cnc2ccsc2c1.Fc1ccc7cc1F.C17CN5CCO1.C56 |
CCOC(=O)CSc1ccc(N)cc1C(F)(F)F | 493286 | [C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(N)cc15.C2(=O)C4.C5(F)(F)F.CC3.O23.S46 |
CCOCC(=O)NCc1ccc(CN2CCCC2=O)cc1 | 1223517 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c18ccc9cc1.N17CCCC1=O.C5C3=O.CC4.O45.N36.C68.C79 |
Cc1ccc(-n2nc(C)c(NC(=O)c3ccccc3F)c2C)cc1 | 360568 | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | n17nc(C)c5c1C.Cc1ccc7cc1.c16ccccc1F.C46=O.N45 |
Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 | 82765 | [N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | Nc1ccc(S3(=O)=O)cc1.C2C(F)(F)F.N23 |
CCN(CC)S(=O)(=O)CC(=O)Nc1ccc(C)c(C)c1 | 1064077 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(C)c(C)c1.S5(=O)(=O)CC2=O.N345.CC3.C4C.N26 |
COCC(O)CN(C)S(=O)(=O)c1cc(N)ccc1F | 570480 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cc(N)ccc1F.C2C(O)C3.N34C.CO2 |
CC(=O)N1CCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1 | 644146 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c18ccc2c(c1)OCO2.N14CCN5CC1.CC4=O.C56=O.C9C7.N69.O78 |
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NC1CCCC1 | 280312 | [C][C][O][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1oc2ncnc5c2c17.N15CCOCC1.C16CCCC1.C47=O.N46 |
COc1cc(CNC(=O)CSc2nncn2C(C)C)ccn1 | 401261 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][Ring2] | c14cc8ccn1.c19nncn17.C3(=O)C6.C7(C)C.CO4.C58.N35.S69 |
O=C(OCc1csc(-c2ccccc2)n1)c1cccnc1 | 1603682 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16csc7n1.c17ccccc1.c15cccnc1.O=C35.O34.C46 |
O=C(NCc1cccc(Cn2cncn2)c1)NCC1CC=CCC1 | 804273 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][N][C][C][C][C][=C][C][C][Ring1][=Branch1] | c19cccc%10c1.C18CC=CCC1.n17cncn1.O=C34.N35.C59.C7%10.N46.C68 |
Clc1ccccc1NCc1ccc2c(c1)OCCO2 | 340904 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.Clc1ccccc14.N34.C35 |
CCc1onc(C)c1NC(=O)CSc1ccc(Cl)cc1 | 1731853 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15onc(C)c14.c16ccc(Cl)cc1.C2(=O)C3.CC5.N24.S36 |
CCC(C)NC(=O)Cc1ccc2nc(NC(C)=O)sc2c1 | 444848 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=C][Ring1][=N] | c17ccc2nc6sc2c1.CCC5C.C3(=O)C7.C4(C)=O.N35.N46 |
CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1 | 1401361 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C] | c18ccc7nc1.C6(C)(C)C.C28=O.C34=O.CC5.O25.N47.O36 |
Cc1nn(Cc2cccc(C(C)C)n2)c(C)c1CCO | 1756696 | [C][C][=N][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][S][C][C][O] | Cc1nn3c(C)c16.c14cccc5n1.C5(C)C.C6CO.C34 |
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)n1 | 484312 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | S5(=O)(=O)c1cccs1.Cc1cccc6n1.C3(=O)C4.N45C.N36 |
Cc1ccc(Br)c(NC(=O)NCc2ncc[nH]2)c1 | 1424228 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][P] | Cc1ccc(Br)c6c1.c17ncc[nH]1.C34=O.N36.N45.C57 |
Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCc2ccccc21 | 536772 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Cc1noc(C)c1S5(=O)=O.N13CCc2ccccc21.C4C3=O.N45 |
COc1cccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)c1F | 1385103 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][F] | c15cccc6c1F.N13CCN4CC1.C4(=O)CCC(C)C.C36=O.CO5 |
O=C(NCC(O)c1ccccc1F)c1cccc(-c2ccoc2)c1 | 1359032 | [O][=C][Branch1][S][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c16ccccc1F.c15cccc7c1.c17ccoc1.C4C6O.O=C35.N34 |
OCC1CN(c2ccc(F)cc2)C(c2ccc(F)cc2)O1 | 710527 | [O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring1] | C14CN3C5O1.c13ccc(F)cc1.c15ccc(F)cc1.OC4 |
Cc1nn(C)c(C)c1CC(=O)Nc1ccc(Cl)cc1F | 207277 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | Cc1nn(C)c(C)c14.c13ccc(Cl)cc1F.C4C2=O.N23 |
CCOC(=O)CN(C(=O)c1cccn1C1CC1)C(C)C | 499755 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] | c17cccn18.C2(=O)C5.N356.C37=O.C18CC1.C6(C)C.CC4.O24 |
N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cccnc2)cc1 | 816942 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc7cc1.c16cccnc1.C5C(F)(F)F.N345.C36=O.C47 |
CCOC(C)C(=O)N(CC)CC1COc2ccccc2O1 | 1097534 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C18COc2ccccc2O1.C5(C)C3=O.N367.CC4.O45.C6C.C78 |
O=C(CCc1ccncc1)N1CCC(Oc2cccc(Cl)c2)C1 | 1348259 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c15cccc(Cl)c1.c16ccncc1.N13CCC4C1.O=C3CC6.O45 |
Cc1csc(C(C#N)C(=O)NCc2ccccc2)n1 | 1344348 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1csc5n1.C5(C#N)C3=O.c16ccccc1.N34.C46 |
CC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 | 123713 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.C14CCCCC1.CC5=O.N34C |
COc1ccccc1CN(C(=O)c1ccc(N(C)C)cc1)C1CC1 | 762179 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c13ccccc18.c17ccc5cc1.N246.C27=O.N5(C)C.C16CC1.CO3.C48 |
Cc1cccc(CCC(=O)N2CCCS2(=O)=O)c1 | 948579 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][P] | Cc1cccc4c1.N13CCCS1(=O)=O.C4CC3=O |
CCC(C(=O)NC1CC1)n1nc(C)n2c(cc3occc32)c1=O | 143059 | [C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][N][=C][Branch1][C][C][N][C][=Branch1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][Branch2][C][Ring1][=N][=O] | n16nc(C)n2c(cc3occc32)c1=O.CCC6C4=O.C15CC1.N45 |
CC(C)=CC1C(C(=O)NCCc2nnc3ccccn23)C1(C)C | 739714 | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P][Branch1][C][C][C] | c18nnc2ccccn12.C=7C1C6C1(C)C.CC=7C.C46=O.C5C8.N45 |
Cn1ccc2cc(C(=O)NCc3ccccc3)ccc21 | 1099026 | [C][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1ccc2cc6ccc21.c17ccccc1.C46=O.N45.C57 |
CC(Oc1ccc2c(c1)CCC2)C(=O)N1CCCn2ncnc21 | 986723 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2] | c15ccc2c(c1)CCC2.N13CCCn2ncnc21.CC4C3=O.O45 |
CCC1CCC(NC(=O)C(Cc2ccccc2)NC(N)=O)CC1 | 1070280 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Branch1] | C17CCC6CC1.C3(=O)C5C8.c18ccccc1.C4(N)=O.CC7.N36.N45 |
COC(=O)CCNc1ccc(C)c(Br)c1 | 968495 | [C][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2] | c14ccc(C)c(Br)c1.C2(=O)CC3.CO2.N34 |
Cc1nc(C)c(C(=O)NCc2ccccc2OCC(F)(F)F)s1 | 1223930 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c7s1.c18ccccc15.C4C(F)(F)F.C37=O.N36.C68.O45 |
COCC(C)NC(=O)C1CN(c2nc3c(OC)cccc3s2)C1 | 1082474 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][S][Ring1][O][C][Ring1][#C] | c18nc2c6cccc2s1.C19CN8C1.C5C7C.C49=O.CO5.N47.O6C |
Cc1cc(F)ccc1S(=O)(=O)N(CCO)C(C)C | 483213 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C] | Cc1cc(F)ccc1S4(=O)=O.N234.C2CO.C3(C)C |
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)N(C)C(=O)CO4)n2c1 | 1739588 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | c16ccc2c(c1)N(C)C(=O)CO2.Cc1ccc2ncc7n2c1.C57=O.N56 |
N#Cc1ccc(CSc2n[nH]c(=O)n2CC2CCCO2)cc1 | 154609 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.c17n[nH]c(=O)n14.C15CCCO1.C36.S37.C45 |
O=C(NCC#Cc1ccccc1Cl)c1ccc2c(c1)OCO2 | 1521824 | [O][=C][Branch1][=C][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C4C#Cc1ccccc1Cl.c15ccc2c(c1)OCO2.O=C35.N34 |
C=CCOc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1 | 1850488 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c18c(C)noc1C.C=CC5.N37C.C34=O.O56.C79.N48 |
COc1ccccc1CC1Oc2cc(O)ccc2NC1=O | 846006 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O] | C14Oc2cc(O)ccc2NC1=O.c13ccccc15.CO3.C45 |
Cc1cccc(-c2nc(CNC(=O)c3coc(C4CC4)n3)no2)c1 | 451288 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=N][O][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc%10c1.c1%10nc8no1.c17coc9n1.C57=O.C19CC1.C68.N56 |
CC(C)CCN(C)C(=O)c1ccc(OC(C)C)nc1 | 1719841 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c16ccc4nc1.CC(C)CC5.N25C.C26=O.C3(C)C.O34 |
COc1ccc(CN(C)C(=O)CN2CCn3c(nn(C)c3=O)C2)cc1 | 1396203 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | N17CCn2c(nn(C)c2=O)C1.c15ccc8cc1.C4(=O)C7.N46C.CO5.C68 |
CC(C)(C)C(=O)Nc1cccc(OCC(=O)NCc2ccco2)c1 | 514927 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | c18cccc6c1.CC(C)(C)C3=O.c19ccco1.C5C4=O.N38.O56.N47.C79 |
CC(CCn1cncn1)NC(=O)c1c[nH]nc1-c1cccc(Cl)c1 | 1303367 | [C][C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c14c[nH]nc16.CC3CC5.n15cncn1.C24=O.N23 |
CCc1ccc(OCc2c(CO)nnn2CCO)cc1 | 1677877 | [C][C][C][=C][C][=C][Branch1][P][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][O][C][=C][Ring2][Ring1][C] | c18ccc4cc1.c16c7nnn15.C5CO.CC8.O34.C36.C7O |
O=c1cc(C(F)(F)F)nc(N2CCCc3ccccc32)[nH]1 | 782698 | [O][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][Ring2][Ring1][Ring2] | N14CCCc2ccccc21.O=c1cc5nc4[nH]1.C5(F)(F)F |
C#Cc1cccc(N(CC(=O)NC)C(=O)c2scnc2C2CC2)c1 | 1351107 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc6c1.c17scnc18.C5C3=O.N456.C47=O.C18CC1.N3C |
CC(C)Oc1ccc(CNC(=O)NC2c3ccccc3CC2O)cn1 | 645925 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=N][Ring2][Ring1][Branch1] | N5C1c2ccccc2CC1O.c17ccc9cn1.CC6C.C45=O.O67.C89.N48 |
COCc1cccc(CNC(=O)c2cnc3ccc(C)cn23)c1 | 1383438 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c17cnc2ccc(C)cn12.c18cccc9c1.C47=O.CO5.C58.C69.N46 |
Cc1ccccc1C(C)CC(=O)NCC(=O)N(C)Cc1cccnc1 | 1456508 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccccc16.C6(C)CC2=O.c17cccnc1.C4C3=O.N35C.N24.C57 |
Cc1ccccc1-c1noc(CN2CCOCCC2=O)n1 | 1473578 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][N][C][C][O][C][C][C][Ring1][#Branch1][=O][=N][Ring1][=C] | N13CCOCCC1=O.Cc1ccccc15.c15noc4n1.C34 |
O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1 | 8686 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C3CN1C(=O)COc2ccccc21.c13ccc(Cl)cc1 |
O=C(NC1CCCCNC1=O)c1csc2c1CCCC2 | 532562 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15csc2c1CCCC2.C14CCCCNC1=O.O=C35.N34 |
CCOC(CC)C(=O)N(C)CCc1ccc(F)cc1 | 781182 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.C4(CC)C2=O.N25C.C5C6.CC3.O34 |
Cc1ccc(S(=O)(=O)N2CCCC(C(C)O)C2)cc1 | 1480706 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)cc1.N13CCCC4C1.C4(C)O |
COc1cccc(C(=O)NCCc2ccc(NC(C)=O)cc2)c1F | 1385508 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][F] | c15cccc8c1F.c19ccc7cc1.C38=O.C6C9.C4(C)=O.CO5.N36.N47 |
Cc1ccc(NC(=O)c2cncc(Br)c2)cc1F | 167196 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S][F] | Cc1ccc4cc1F.c15cncc(Br)c1.C35=O.N34 |
CCCN(C)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1 | 1793041 | [C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][Ring1][=C] | S5(=O)(=O)c1cccc7c1.c16nncs1.CCC4.N45C.C37=O.N36 |
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