SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(CNC(=O)c2cccc3[nH]ccc23)n1 | 1665242 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c16cccc2[nH]ccc12.Cc1cccc7n1.C46=O.C57.N45 |
O=C(NC1CC1)C1CCCN1C(=O)c1ccn2ccsc12 | 1171157 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c17ccn2ccsc12.C16CCCN14.O=C36.C15CC1.C47=O.N35 |
CCCNC(=O)CNC(=O)Nc1ccccc1Cl | 661847 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.C2(=O)C6.CCC5.C34=O.N25.N36.N47 |
COCc1ccc(C(=O)N2CCC2c2cccc(OC)c2)o1 | 1570226 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][Ring2][Ring1][Ring1] | c18cccc5c1.c17ccc6o1.N13CCC18.C36=O.CO4.C47.O5C |
C#Cc1cccc(N(C(=O)c2cnccn2)C(C)C)c1 | 1151560 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | C#Cc1cccc5c1.c16cnccn1.N345.C36=O.C4(C)C |
CC1Cc2ccccc2N1C(=O)CSc1nccn1C | 97812 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | CC1Cc2ccccc2N13.c15nccn1C.C3(=O)C4.S45 |
COC(=O)CCC(=O)N(C)Cc1ccc(OC)c(F)c1 | 788583 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c16ccc4c(F)c1.C2(=O)CCC3=O.N35C.CO2.C56.O4C |
Cc1noc(C)c1CCC(=O)OCC(=O)N1CCCC1 | 1849873 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1noc(C)c15.C5CC2=O.N13CCCC1.C4C3=O.O24 |
COC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3)c21 | 1024749 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][N][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][Ring2][Ring1][Ring2] | C4(=O)CN1C(=O)N2CCCN=C2c2cnn5c21.c15ccccc1.CO4 |
CC(=O)c1cc(CCC(=O)OCc2ccc(C#N)cc2)oc1C | 407666 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][=Ring2][Ring1][Ring1][C] | c17ccc(C#N)cc1.c15cc6oc1C.C6CC3=O.CC5=O.O34.C47 |
Cc1cccnc1NC(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1 | 1177471 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][#C] | c15cc(C)c2c(=O)n(C)c(=O)n(C)c2n1.Cc1cccnc14.C35=O.N34 |
CCN(CC)C(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C | 21560 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][=N][C] | c18sc7c9c1C.N356.C38=O.C4(C)=O.C29=O.CC5.C6C.N47.O2C |
CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 | 39195 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14CCC6CC1.c15ccc7cc1.CS4(=O)=O.C36=O.C7(N)=O.N35 |
COc1ccc(NC(=O)c2cc(Cl)ccc2O)cn1 | 232646 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring1][P] | c16cc(Cl)ccc1O.c14ccc5cn1.C36=O.CO4.N35 |
C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2 | 84666 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C3(=O)C1=C(C)NC(=O)NC15.c15ccc2c(c1)OCO2.C=CC4.O34 |
CNC(=O)c1ccc(C)c(NC(=O)Cc2ccc3c(c2)CCC3)c1 | 376577 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18ccc2c(c1)CCC2.c17ccc(C)c6c1.C5(=O)C8.C47=O.CN4.N56 |
CN1CCC(NC(=O)c2cccc(Cl)c2Cl)C1=O | 1209899 | [C][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][S][=O] | c15cccc(Cl)c1Cl.CN1CCC4C1=O.C35=O.N34 |
COC(=O)C(C)N(Cc1ccccc1)C(=O)c1ccncc1 | 1482523 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1.c16ccncc1.C2(=O)C4C.N345.C36=O.CO2.C57 |
COc1ccc(C(=O)NC(C)Cc2ccccc2F)cc1 | 737205 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c17ccccc1F.C5(C)C7.C36=O.CO4.N35 |
O=C(CCCn1cncn1)N1CC(CO)C(CN2CCOCC2)C1 | 1405938 | [O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | N13CC6C7C1.O=C3CCC5.N14CCOCC1.n15cncn1.C6O.C47 |
Cc1csc(C[S+]([O-])c2ccc3c(c2)OCCCO3)n1 | 1903063 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][S+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | C4[S+]([O-])c1ccc2c(c1)OCCCO2.Cc1csc4n1 |
CCOC1CC(NC(=O)c2cn(C)nc2C(C)(C)C)C12CCC2 | 1428020 | [C][C][O][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][C][C][C][Ring1][Ring2] | C15CC6C12CCC2.c17cn(C)nc18.C8(C)(C)C.C37=O.CC4.O45.N36 |
CC(C)(Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OCCO2 | 1535537 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccc(F)cc1.CC4(C)C3=O.O45.O36 |
COc1ccc(N2CC(C(=O)N(C)C(C)C)CC2=O)c(OC)c1 | 1205287 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc8c5c1.N18CC7CC1=O.C37=O.N36C.C6(C)C.CO4.O5C |
O=C(NCCC1=CCCCC1)NCCN1CCCCCC1=O | 1655045 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | C4CC1=CCCCC1.N16CCCCCC1=O.O=C23.C5C6.N24.N35 |
COc1ccc(OC)c(CN2CCNc3ccccc32)c1 | 556140 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N16CCNc2ccccc21.c14ccc5c7c1.CO4.O5C.C67 |
COc1ccccc1NC(=O)COc1cccc(C(=O)NC2CC2)c1 | 746366 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c16ccccc18.c17cccc%10c1.C3(=O)C5.C4%10=O.C19CC1.CO6.N38.O57.N49 |
CCc1nc2n(n1)CCCC2NC(=O)NC1CC(C)(OC)C1(C)C | 1295971 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][Branch1][C][C][C] | c17nc2n(n1)CCCC2N3.C16CC5(C)C1(C)C.C34=O.CC7.N46.O5C |
O=C(Nc1ccc(N2CCCC2)nc1)c1cc(Cl)ccn1 | 342036 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c15ccc4nc1.c16cc(Cl)ccn1.N14CCCC1.O=C36.N35 |
CSc1nc(C)nc(C)c1C(=O)N(CC1CC1)CC1CC1 | 1056959 | [C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1] | c18nc(C)nc(C)c15.C25=O.N234.C16CC1.C17CC1.CS8.C36.C47 |
CC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)s1 | 1793354 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][#C] | c14ccc(S(C)(=O)=O)cc1.c13ccc4s1.CC3=O |
Cc1nc2cc(NC(=O)CN3C(=O)COc4ccccc43)ccc2[nH]1 | 296468 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | C5(=O)CN1C(=O)COc2ccccc21.Cc1nc2cc6ccc2[nH]1.N56 |
NC(=O)C1CCC(CNC(=O)CCc2ccc(F)cc2F)O1 | 1923447 | [N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][Ring1] | c17ccc(F)cc1F.C15CCC6O1.C3(=O)CC7.NC5=O.C46.N34 |
CC1CN(c2ccc(S(=O)(=O)C(F)F)cc2)CCO1 | 1000166 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][C][C][O][Ring2][Ring1][C] | c13ccc(S(=O)(=O)C(F)F)cc1.CC1CN3CCO1 |
CC(C)CC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1 | 1879647 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1] | c15ccc(=O)n6n1.N14CCN5CC1.CC(C)CC4=O.c16ccccc1 |
Cc1cnc(C(C)NC(=O)c2ccnc(OC3CCC3)c2)s1 | 1377465 | [C][C][=C][N][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][S][Ring2][Ring1][Branch1] | c18ccnc5c1.Cc1cnc9s1.C16CCC1.C79C.C48=O.N47.O56 |
CCOc1cccc(C(C#N)CC(=O)N2CCCC2)c1 | 1124934 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][P] | c15cccc6c1.C6(C#N)CC3=O.N13CCCC1.CC4.O45 |
CCN(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2 | 1212428 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c17cccs1.N345.C36=O.CC4.C57 |
CS(=O)(=O)N(CC(N)=O)Cc1ccc(Cl)c(Cl)c1 | 98945 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.CS4(=O)=O.C2C(N)=O.N234.C35 |
Cc1n[nH]c(C)c1NC(=O)c1sc2ccccc2c1Cl | 481533 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.Cc1n[nH]c(C)c14.C35=O.N34 |
CC(NC(=O)NCCc1cnn(C)c1)C1CCCO1 | 624945 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c17cnn(C)c1.C16CCCO1.CC46.C23=O.C5C7.N24.N35 |
Cc1cc(N2CCC(=O)CC2)nc(-c2cccc(Cl)c2)n1 | 960427 | [C][C][=C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc3nc4n1.N13CCC(=O)CC1.c14cccc(Cl)c1 |
CC(=O)Nc1ccc(Cl)cc1NCCOc1ccccc1F | 816718 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc(Cl)cc17.c14ccccc1F.CC2=O.C5C3.N26.N57.O34 |
CCn1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(C(C)C)n1 | 1715893 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c14cc(F)c(F)c(F)c1.n16cc5c7n1.C35=O.C7(C)C.CC6.N34 |
Cc1nn(C)c(C)c1NC(=O)COC(=O)c1ccsc1 | 152463 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1nn(C)c(C)c15.c16ccsc1.C3(=O)C4.C26=O.N35.O24 |
COc1ccc(-n2cc(CNC(=O)Cc3cccs3)nn2)cc1 | 1301798 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.n19cc7nn1.c18cccs1.C4(=O)C8.CO5.C67.N46 |
CC(=O)NCc1ccc(-c2nc(-c3ccc(C)c(F)c3)no2)o1 | 1863809 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][O][Ring1][=N][O][Ring2][Ring1][C] | c18ccc(C)c(F)c1.c16ccc7o1.c17nc8no1.CC4=O.N45.C56 |
O=c1cc(N2CCOCC2)cnn1CCc1ccc(F)cc1 | 365514 | [O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1cc3cnn14.c15ccc(F)cc1.N13CCOCC1.C4C5 |
CC(Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCNCC1 | 423742 | [C][C][Branch1][S][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | c14cc(Cl)cc(Cl)c1.N12CCNCC1.CC3C2=O.O34 |
CC(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O | 1909080 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][Branch1][C][N][=O] | c15cccc6c1.CC4C(N)=O.c16ccoc1.C35=O.N34 |
Cc1cc(C(=O)Nc2cccc3cccnc23)sc1C | 369458 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][C][C] | c15cccc2cccnc12.Cc1cc6sc1C.C46=O.N45 |
CCOc1ccc2c(c1)C(c1cncs1)NCC2 | 1268298 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][Ring1][N] | c14ccc2c(c1)C(c1cncs1)NCC2.CC3.O34 |
COCc1ccc(CNc2cc(C)nc3ncnn23)cc1 | 383945 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16cc(C)nc2ncnn12.c17ccc8cc1.CO4.C47.C58.N56 |
CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1 | 1778611 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c1%10cccc8c1.c19ccc(C)s1.C5(=O)C6.C4%10=O.C39=O.CC7.N47.N58.O36 |
CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3)n12 | 185277 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][Ring1][S] | c17cc(=O)[nH]c2nnc8n12.c16ccccc1.C5C4=O.CC7C.S58.N46 |
CCOC(=O)CCN(C)C(=O)c1ccccc1O | 594749 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c16ccccc1O.C2(=O)CC5.N35C.C36=O.CC4.O24 |
COc1c[nH]c(CN2CCN(C(C)=O)CC2)cc1=O | 1627707 | [C][O][C][=C][NH1][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][Ring1][S][=O] | c14c[nH]c6cc1=O.N15CCN3CC1.C3(C)=O.CO4.C56 |
COc1ccc(CN(C)C(=O)C(C)C)c(OC)c1 | 887715 | [C][O][C][=C][C][=C][Branch1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][S] | c13ccc6c4c1.C2(=O)C(C)C.N25C.CO3.C56.O4C |
O=C(CC1CCCO1)N1CCC(c2nnc3n2CCC3)CC1 | 1845705 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c16nnc2n1CCC2.N14CCC6CC1.C15CCCO1.O=C4C5 |
O=C1CCCc2c1c(Cc1ccccc1)nn2CCO | 1724147 | [O][=C][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][O] | O=C1CCCc2c1c4nn23.c15ccccc1.C3CO.C45 |
Cn1cnc(CNC(=O)NCc2ccc(Br)c(F)c2)n1 | 1445258 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c18ccc(Br)c(F)c1.Cn1cnc7n1.C34=O.C57.N35.N46.C68 |
CNc1nc(CNc2ccc(C(=O)Nc3ccccc3)nn2)cs1 | 1215420 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][#C][=C][S][Ring2][Ring1][=Branch1] | c17ccc9nn1.c16nc%10cs1.c18ccccc1.C49=O.CN6.C5%10.N57.N48 |
COc1ccc(C2(Cc3ccccc3F)NC(N)=NC2=O)cc1 | 1000760 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][Branch1][C][N][=N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | C157NC(N)=NC1=O.c14ccc7cc1.c16ccccc1F.CO4.C56 |
CC(NC(=O)c1cn(C)nc1C(C)(C)C)C(C)(C)C | 1437065 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | c14cn(C)nc15.CC3C(C)(C)C.C5(C)(C)C.C24=O.N23 |
CC(O)c1cccc(S(=O)(=O)NCC2CC2)c1 | 1813479 | [C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c16cccc(S4(=O)=O)c1.CC6O.C15CC1.N34.C35 |
Cc1nnc(NC(=O)c2cccc(C(N)=O)c2)s1 | 1807334 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][S][Ring1][P] | c15cccc6c1.Cc1nnc4s1.C35=O.C6(N)=O.N34 |
O=C(CCc1cccnc1)NC1CCCN(c2ccccc2F)C1=O | 1914877 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O] | C14CCCN6C1=O.c16ccccc1F.c15cccnc1.O=C3CC5.N34 |
CC(=O)c1ccc(OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 | 180806 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc(C#N)c(Cl)c1.c17ccc5cc1.C4(C)C3=O.CC7=O.O45.N36 |
CCc1nc(C2CCCN(C(=O)CCCc3ccccn3)C2)no1 | 1016378 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | C17CCCN4C1.c15nc7no1.C4(=O)CCC6.c16ccccn1.CC5 |
O=C(Nc1cc(N2CCCC2=O)ccc1Cl)N1CCCC(O)C1 | 797867 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c15cc6ccc1Cl.N14CCCC(O)C1.N16CCCC1=O.O=C34.N35 |
CCOc1cc2c(cc1CNc1ccc(C#N)cn1)OC(C)C2 | 747023 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][O][C][Branch1][C][C][C][Ring2][Ring1][C] | c14cc2c(cc17)OC(C)C2.c16ccc(C#N)cn1.CC3.O34.C57.N56 |
CCNC(=O)N1CCC(NC(=O)C2COc3ccc(F)cc3C2)C1 | 1386772 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1] | C19COc2ccc(F)cc2C1.N15CCC8C1.C45=O.C69=O.CC7.N47.N68 |
CCNC(=O)c1ccc(CNC(=O)COc2ccc(F)cc2)cc1 | 622041 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.c16ccc(F)cc1.C4(=O)C5.C39=O.CC7.N37.C8%10.N48.O56 |
CCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccc(OC)cc1 | 1794043 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc6cc1.c17ccc4cc1.CCC57.C2(=O)C8.C3(C)=O.N25.N36.O4C |
COc1ncccc1C(=O)Nc1cccc2cnccc12 | 1061618 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2cnccc12.c14ncccc16.C36=O.CO4.N35 |
CCC1C(=O)NCCN1CCOc1ccc(C#N)cc1OC | 1152098 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C] | c13ccc(C#N)cc14.C16C(=O)NCCN15.C5C2.CC6.O23.O4C |
CN(C(=O)c1cc2cc(F)ccc2[nH]1)c1ccc(F)c(F)c1 | 1570650 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc2cc(F)ccc2[nH]1.c14ccc(F)c(F)c1.CN34.C35=O |
O=C(c1cnc(C2CCCO2)s1)N1CCc2ccc(Cl)cc21 | 1347871 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2ccc(Cl)cc21.c14cnc5s1.C15CCCO1.O=C34 |
Nc1ccc(C(=O)Nc2nc3ccc4ncsc4c3s2)cc1 | 1389815 | [N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][S][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16nc2ccc3ncsc3c2s1.Nc1ccc7cc1.C57=O.N56 |
Cc1nc2cc3c(cc2n1CC(=O)NC1CCCCC1)OCCO3 | 862145 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][Ring1] | Cc1nc2cc3c(cc2n16)OCCO3.C15CCCCC1.C6C4=O.N45 |
Cc1ccc(CNC(=O)Cn2c(-c3nc(C)no3)cccc2=O)cc1 | 867674 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][N][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch2] | n16c8cccc1=O.Cc1ccc7cc1.c18nc(C)no1.C4(=O)C6.C57.N45 |
CCc1nc(CN2CCN(Cc3cnc4c(C)cccn34)CC2)no1 | 1441889 | [C][C][C][=N][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | c19cnc2c(C)cccn12.N15CCN6CC1.c17nc8no1.CC7.C58.C69 |
CN(C)S(=O)(=O)c1ccccc1CNC(=O)OCC(F)(F)F | 1651675 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | S6(=O)(=O)c1ccccc17.C4C(F)(F)F.CN6C.C23=O.C57.N35.O24 |
CCc1oc2ccccc2c1CN(C)C(=O)c1cc(C(N)=O)cs1 | 1539197 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | c17oc2ccccc2c18.c15cc6cs1.N34C.C35=O.C6(N)=O.CC7.C48 |
CCOc1ccccc1CNC(=O)c1cccn1-c1cccnc1 | 1854554 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc17.c16cccn18.c18cccnc1.C26=O.CC3.O34.C57.N25 |
CC(OCC(F)(F)F)C(=O)NCCc1ccc2c(c1)OCO2 | 443649 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.CC4C3=O.C5C(F)(F)F.C6C7.O45.N36 |
COc1ccc(C(=O)N2CCOc3ccc(F)cc32)nn1 | 1308200 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][=N][Ring2][Ring1][Ring1] | N14CCOc2ccc(F)cc21.c15ccc6nn1.C46=O.CO5 |
O=C(NC1CCC2(CC1)OCCO2)c1ccc(-n2ccnn2)cc1 | 1347499 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | C14CCC2(CC1)OCCO2.c15ccc6cc1.n16ccnn1.O=C35.N34 |
CCNc1ncnc(NCCc2ccccc2)c1N | 537956 | [C][C][N][C][=N][C][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccccc1.C4C7.CC3.N35.N46 |
COCC(=O)NC(C(=O)N(C)c1ccc(F)cc1)C(C)C | 1180842 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C5(C3=O)C(C)C.c16ccc(F)cc1.C4C2=O.N36C.CO4.N25 |
CC(Sc1nnc(Cn2cncn2)o1)c1ccccc1 | 1190423 | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc5o1.c16ccccc1.n14cncn1.CC36.S37.C45 |
CC(C)(C)n1nc(C(=O)N2CCOCC2C2CC2)cc1C1CC1 | 1736754 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S][C][C][C][Ring1][Ring1] | n15nc4cc17.N13CCOCC16.CC5(C)C.C34=O.C16CC1.C17CC1 |
CCS(=O)(=O)N(C)CCCNC(=O)c1cc2ccccc2[nH]1 | 1658658 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17cc2ccccc2[nH]1.CCS6(=O)=O.C4CC5.N46C.C37=O.N35 |
NS(=O)(=O)CCCNC(=O)c1ccc(N2CCOCC2)c(F)c1 | 992409 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] | c16ccc5c(F)c1.NS(=O)(=O)CCC4.N15CCOCC1.C36=O.N34 |
CCC(CC)NC(=O)c1cc(OC)c(OC)cc1N | 1623521 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N] | c16cc3c4cc1N.CCC5CC.C26=O.N25.O3C.O4C |
CCOc1ccc(C(=O)N2CCCCC2CC)cc1OC | 620634 | [C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][Ring1][S][O][C] | c15ccc7cc16.N13CCCCC18.C37=O.CC4.O45.C8C.O6C |
COc1cc(C(=O)COc2ccccc2N)c(OC)cc1SC | 524546 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][S][C] | c14cc7c6cc18.c15ccccc1N.C7(=O)C3.CO4.O35.O6C.S8C |
CC(C)NC(=O)CCOc1cccc(C(C)O)c1 | 744138 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring1][=Branch2] | c14cccc6c1.C2(=O)CC3.CC5C.C6(C)O.N25.O34 |
O=C(c1cc(-c2ccncc2)[nH]n1)N1CCOCC1 | 350506 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c14cc5[nH]n1.c15ccncc1.N13CCOCC1.O=C34 |
COC(=O)C(C)NC(=O)c1ccc(SCc2cccnc2)cc1 | 1896911 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc9cc1.c18cccnc1.C3(=O)C5C.C47=O.CO3.N45.S69.C68 |
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