SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)C(C)n1c(-c2ccncc2)nc2ccccc21 | 1104113 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n14c5nc2ccccc21.c15ccncc1.C3(=O)C4C.CO3 |
O=C(NCC1(c2ccccc2)CC1)c1ccnc(-n2ccnc2)c1 | 643969 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c15ccnc7c1.c18ccccc1.n17ccnc1.C168CC1.O=C35.N34.C46 |
CCOc1ccc(C(=O)N(CCCO)C(C)C)cc1 | 504093 | [C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][S] | c14ccc7cc1.C5CCO.C27=O.N256.C6(C)C.CC3.O34 |
Cc1ccsc1C(O)CNC(=O)Cc1ccccc1Cl | 1080441 | [C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.Cc1ccsc14.C4(O)C3.C2(=O)C5.N23 |
CC(C)(C)C(NC(=O)c1cccc(OCC(F)(F)F)n1)C(N)=O | 1300130 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][N][C][Branch1][C][N][=O] | CC(C)(C)C5C(N)=O.c16cccc4n1.C3C(F)(F)F.C26=O.N25.O34 |
CC(=O)Nc1cccc(NCc2nc(Cc3ccccc3)no2)c1 | 1214270 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18nc9no1.c1%10ccccc1.CC4=O.N46.N57.C58.C9%10 |
CCNC(=O)c1cc(Cl)ccc1NC(=O)CC(F)(F)F | 907804 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F] | c16cc(Cl)ccc15.C3(=O)CC(F)(F)F.C26=O.CC4.N24.N35 |
Cc1c(C(=O)NCc2nnc3n2CCCCC3)oc2c1C(=O)CCC2 | 1820257 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | Cc1c6oc2c1C(=O)CCC2.c17nnc2n1CCCCC2.C46=O.N45.C57 |
COc1cc(C)c(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1OC | 1298620 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc(C)c8cc16.c17n[nH]c9n1.c19ccco1.C48=O.CO5.N47.O6C |
CS(=O)(=O)Nc1ccc(NC(=O)Cc2cccs2)cc1 | 412372 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cccs1.CS4(=O)=O.C3(=O)C7.N45.N36 |
CCC(C)NC(=O)c1ccc(NC(=O)C2CCCC2)cc1 | 745656 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C17CCCC1.CCC5C.C38=O.C47=O.N35.N46 |
COc1ccc2cc(CNCC(O)c3ccco3)ccc2c1 | 1210821 | [C][O][C][=C][C][=C][C][=C][Branch1][#C][C][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2cc8ccc2c1.c17ccco1.C6C7O.CO4.C58.N56 |
O=C(NC1CC1)C1CCCN1c1nc2ccccc2s1 | 1819794 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.C16CCCN14.O=C36.C15CC1.N35 |
CC(C)C(=O)NCC12COCC1CN(c1ncccn1)C2 | 1513417 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | C126COCC1CN5C2.c15ncccn1.CC(C)C3=O.N34.C46 |
Cc1cc(C(O)CN2CCN(c3cnccn3)CC2)c(C)s1 | 481927 | [C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc6c(C)s1.N14CCN5CC1.c15cnccn1.C6(O)C4 |
O=C(Nc1c[nH]ccc1=O)c1cccc(Cl)c1Cl | 442771 | [O][=C][Branch1][O][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.c13c[nH]ccc1=O.O=C24.N23 |
CCCc1cc(N2CCOCC2)n2nc3nc(C)cc(C)c3c2n1 | 113119 | [C][C][C][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][N][=Ring2][Ring1][Branch1] | c15cc4n2nc3nc(C)cc(C)c3c2n1.N14CCOCC1.CCC5 |
COc1ccnc(NC(=O)c2ccc(F)c(Cl)c2)c1 | 1370886 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][P] | c16ccc(F)c(Cl)c1.c14ccnc5c1.C36=O.CO4.N35 |
Cn1c(SCc2cc(=O)n(C)c(=O)n2C)nnc1-c1cccnc1 | 179243 | [C][N][C][Branch2][Ring1][Branch1][S][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=N][N][=C][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cc(=O)n(C)c(=O)n1C.Cn1c5nnc16.c16cccnc1.S35.C34 |
O=C(c1ccc2ccccc2n1)N1CCC(Nc2cccnc2)C1 | 874197 | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | c16ccc2ccccc2n1.N13CCC5C1.c14cccnc1.O=C36.N45 |
CC(=O)N1CCCc2cc(NC(=O)N3CC(C)OC(C)C3)ccc21 | 952447 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N14CCCc2cc7ccc21.N16CC(C)OC(C)C1.CC4=O.C56=O.N57 |
NC(=O)CCNC(=O)c1ccc(F)c(NC(=O)CC2C=CCC2)c1 | 886141 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=C][Ring1][S] | c17ccc(F)c6c1.NC(=O)CC5.C18C=CCC1.C4(=O)C8.C37=O.N35.N46 |
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc2c(c1)OCO2 | 261445 | [C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Cc1cc(=O)n2c(n1)SCC2CC3=O.c14ccc2c(c1)OCO2.N34 |
O=C(NCCc1nccs1)C1CC(=O)N(Cc2cccnc2)C1 | 1746408 | [O][=C][Branch1][O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c18cccnc1.c17nccs1.O=C35.C4C7.N34.C68 |
CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(F)c2)CC1 | 428915 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(C)c(F)c1.N13CCCN4CC1.CC3=O |
CN(Cc1cccc(F)c1)c1ccc(S(N)(=O)=O)cn1 | 367529 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cn1.c14cccc(F)c1.CN23.C24 |
CC(CCN1CCOCC1)NC(=O)c1cc(-c2ccccc2)on1 | 1063108 | [C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | N15CCOCC1.c16cc7on1.c17ccccc1.CC4CC5.C36=O.N34 |
Cc1cccc(C(=O)N2CCCC2c2ccc[nH]2)c1 | 656598 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cccc4c1.N13CCCC15.c15ccc[nH]1.C34=O |
C#CCOC(=O)c1sc(-c2c(C)c(C)nn(C)c2=O)nc1C | 818516 | [C][#C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][=Branch2][=O][=N][C][=Ring1][#C][C] | c16c(C)c(C)nn(C)c1=O.c15sc6nc1C.C#CC4.C35=O.O34 |
COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 | 1601444 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(F)c(F)c1F.C15CCN4CC1.C35=O.CO3 |
CC(C)CCNC(=O)Cc1csc(NC(=O)c2cnccn2)n1 | 509566 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c18csc6n1.c17cnccn1.CC(C)CC5.C3(=O)C8.C47=O.N35.N46 |
O=C(NCCOc1ccccc1)c1ccccc1-n1cnnn1 | 284200 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c16ccccc17.c14ccccc1.n17cnnn1.O=C26.C5C3.N25.O34 |
O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)cc1 | 1595487 | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.N13CCCCC1.C4C3=O.O=C25.N24 |
NC(C(=O)N1CCC(Cn2ccnn2)CC1)c1ccccc1 | 1757713 | [N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCC5CC1.c16ccccc1.NC6C3=O.n14ccnn1.C45 |
CC(C)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 | 1866516 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15cc6ncn1.c16ccccc1.CC(C)C4=O |
O=C(CNC(=O)NCc1ccco1)NCCc1nc2ccccc2[nH]1 | 768871 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c1%10nc2ccccc2[nH]1.c19ccco1.O=C3C6.C45=O.C8C%10.N46.N57.C79.N38 |
CC(=O)Nc1ccc(SC(C)C(=O)N2CCOCC2)cc1 | 403127 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.N14CCOCC1.C5(C)C4=O.CC3=O.N36.S57 |
O=C(NCCNC(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2 | 633241 | [O][=C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C129CC3CC(CC(C3)C1)C2.c1%10ccco1.O=C45.C7C8.C6%10=O.N47.N68.N59 |
CC1CCN(c2ccc(C(=O)NC(C)c3cccnc3)cn2)CC1 | 1893800 | [C][C][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1] | CC1CCN6CC1.c16ccc7cn1.c18cccnc1.C47=O.C58C.N45 |
Cc1ccc2c(c1)c(=O)c(C(=O)NCCC(C)C)nn2C | 544738 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=N][N][Ring1][S][C] | Cc1ccc2c(c1)c(=O)c5nn2C.C4CC(C)C.C35=O.N34 |
CCCc1noc(CNc2cccc(Cl)c2F)n1 | 1571116 | [C][C][C][C][=N][O][C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=N][Ring1][#C] | c14cccc(Cl)c1F.c15noc6n1.CCC5.C36.N34 |
O=C(NCc1cccs1)Nc1ccc(Cn2cccn2)cc1 | 929159 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c16ccc9cc1.c18cccs1.n17cccn1.O=C34.N35.C58.N46.C79 |
CNc1snc(C)c1C(=O)NCc1ccc(C(F)(F)F)cc1 | 400641 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14snc(C)c15.c16ccc7cc1.C7(F)(F)F.C25=O.CN4.N23.C36 |
COc1nc2ccccc2cc1-c1nc(C)ncc1C | 914352 | [C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C] | c13nc2ccccc2cc14.c14nc(C)ncc1C.CO3 |
CCC(C(=O)OC(C)C)n1c(C)ccc(C#N)c1=O | 561141 | [C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][=O] | n14c(C)ccc(C#N)c1=O.CCC4C2=O.C3(C)C.O23 |
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1-c1ccccc1 | 175226 | [C][C][Branch1][N][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c15n[nH]c(N)n1.c16ccccc1.CC3C2=O.S35.N24 |
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1 | 9022 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | Cc1nc6c5s1.c16ccccc1.c14ccccc1.C35=O.N34 |
Cc1ccccc1CC1COCCC1S(=O)(=O)NC1CC1 | 1450070 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | C14COCCC1S2(=O)=O.Cc1ccccc15.C13CC1.C45.N23 |
Cc1sc(-c2ccco2)nc1C(=O)Nc1c[nH]ccc1=O | 1271015 | [C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | Cc1sc6nc15.c14c[nH]ccc1=O.c16ccco1.C35=O.N34 |
Cc1ccc(C(=O)Nc2cccn(C)c2=O)c(C)c1 | 1061893 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c14cccn(C)c1=O.C35=O.N34 |
CC1CN(C(C)C(=O)NCC2CCCO2)CC(C)O1 | 1194568 | [C][C][C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN4CC(C)O1.C4(C)C3=O.C16CCCO1.N35.C56 |
Cc1nc(-c2ccccc2NC(=O)NC2(C)CCOC2)no1 | 1465203 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c17ccccc16.Cc1nc7no1.C15(C)CCOC1.C34=O.N36.N45 |
CCC(C)N(C)C(=O)c1cnc(C2CCCO2)s1 | 1347916 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c15cnc6s1.C16CCCO1.CCC4C.N34C.C35=O |
CC(C)c1cccc(OCC(=O)Nc2nnc(C3CC3)s2)c1 | 547387 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c18cccc6c1.c17nnc9s1.C5C4=O.CC8C.C19CC1.O56.N47 |
CC1CCc2c(sc3ncnc(NCC(=O)N4CCCC4)c23)C1 | 266508 | [C][C][C][C][C][=C][Branch2][Ring1][N][S][C][=N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][#C][C][Ring2][Ring1][=Branch1] | CC1CCc2c(sc3ncnc7c23)C1.N15CCCC1.C6C5=O.N67 |
Cc1cc(C)c(C(=O)OCc2ncn(-c3ccccc3)n2)c(=O)[nH]1 | 1557954 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c(=O)[nH]1.c17ncn8n1.c18ccccc1.C46=O.O45.C57 |
CCc1noc(CN2CCCc3cccc(F)c32)n1 | 1204707 | [C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O][=N][Ring1][P] | N14CCCc2cccc(F)c21.c15noc6n1.CC5.C46 |
Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccncc1 | 60360 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1[nH]c2ccccc2c17.c16ccncc1.C5C4.C36=O.S57.N34 |
Cc1nc(COc2ccc(F)cc2Cl)sc1CO | 709856 | [C][C][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][S][C][=Ring1][#C][C][O] | c14ccc(F)cc1Cl.Cc1nc5sc16.C35.O34.C6O |
COCC(NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)C(N)=O | 1325121 | [C][O][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][N][O][C][Branch1][C][N][=O] | c15cc6cc7c1O.C3C4C(N)=O.C25=O.C6(C)C.C7(C)C.CO3.N24 |
CCc1n[nH]c(SCC(=O)Nc2ccc(C(C)=O)cc2)n1 | 298555 | [C][C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c15ccc6cc1.c17n[nH]c8n1.C4C3=O.C6(C)=O.CC7.S48.N35 |
COc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1 | 18036 | [C][O][C][=C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2c(C)nc5nc2c1.c16nc(C)cc(C)n1.CO4.N56 |
Cn1cc(S(=O)(=O)N2CCCc3ccccc32)c(=O)n(C)c1=O | 145658 | [C][N][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1cc(S4(=O)=O)c(=O)n(C)c1=O.N14CCCc2ccccc21 |
NC(=O)CCCNC(=O)c1cc(Cl)c2c(c1)OCCO2 | 532849 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Cl)c2c(c1)OCCO2.NC(=O)CCC4.C35=O.N34 |
CCN(CC)C(=O)CCC(=O)N1CCC(C)CC1c1ccc(C)o1 | 1299869 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | N13CCC(C)CC16.C2(=O)CCC3=O.c16ccc(C)o1.N245.CC4.C5C |
CC1(CNC(=O)Cc2ccc[nH]2)CCCCC1O | 1337590 | [C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][C][C][Ring1][S][O] | CC16CCCCC1O.c15ccc[nH]1.C3(=O)C5.C46.N34 |
CCN(CC)C(=O)C(C)Nc1ccc(CC(=O)NC)cc1 | 1702798 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c17ccc8cc1.C2(=O)C6C.C8C3=O.N245.CC4.C5C.N67.N3C |
Cc1ccc(-n2nnc(C(=O)Nc3cc(C)nn3C)c2C2CC2)cc1 | 942627 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.n17nnc6c18.c15cc(C)nn1C.C46=O.C18CC1.N45 |
COc1ccc(N(C(=O)c2cnc(C)s2)C(C)C2CC2)cc1 | 889984 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.c17cnc(C)s1.N356.C37=O.C58C.C18CC1.CO4 |
CC1CCCCC1NC(=O)CSc1cn[nH]n1 | 1470987 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][C][=N][NH1][N][=Ring1][Branch1] | CC1CCCCC14.c15cn[nH]n1.C2(=O)C3.N24.S35 |
CC(NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1 | 1827127 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc8cc1.c17ccc(F)cc1.n16ccnc1.CC47.C35=O.N34.C68 |
N#Cc1ccc(Oc2ccc(NC(=O)NC3CC3)cc2)cc1 | 928376 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.c17ccc8cc1.C45=O.C19CC1.O67.N48.N59 |
Cc1cccc2c1N(C(=O)CCSc1ccccn1)CCC2 | 1295090 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][P] | Cc1cccc2c1N3CCC2.c15ccccn1.C3(=O)CC4.S45 |
COCc1nnc(NC(=O)c2cnn(-c3ccccc3)c2C)s1 | 1031720 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][Ring2] | c17cnn9c1C.c18nnc6s1.c19ccccc1.C47=O.CO5.C58.N46 |
CCN(CC)C(=O)NCCc1cccc(C(N)=O)c1 | 1003908 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c18cccc7c1.N245.C23=O.C6C8.C7(N)=O.CC4.C5C.N36 |
O=C(COc1cccc(F)c1)Nc1ccc2c(c1)OCCO2 | 81281 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15cccc(F)c1.O=C3C4.O45.N36 |
COc1ccc(C(=O)C(C)Sc2nnc(-c3ccco3)n2C)cc1 | 122389 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.c17nnc8n1C.C6(=O)C5C.c18ccco1.CO4.S57 |
CCCCCNC(=O)C(N)c1ccc(C#N)cc1F | 1264216 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] | c14ccc(C#N)cc1F.CCCCC3.C2(=O)C4N.N23 |
CCc1ccc(C(=O)NCC(=O)NCC2CCCC2)s1 | 698595 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][C] | c18ccc7s1.C19CCCC1.C5C4=O.C37=O.CC8.N35.N46.C69 |
O=C(NCc1nccn1Cc1ccccc1)N1CCCC1CO | 1704013 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][O] | c17nccn15.c18ccccc1.N13CCCC16.O=C23.N24.C47.C58.C6O |
C=CCCCNc1cc(C(=O)N2CCCC2)ccc1OC | 1712299 | [C][=C][C][C][C][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][O][C] | c16cc7ccc14.C=CCCC5.N13CCCC1.C37=O.N56.O4C |
Cc1nc(CNC(=O)c2cc(C(C)C)on2)nc2c1CCCC2 | 880370 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][=N][C][=C][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch1] | Cc1nc6nc2c1CCCC2.c15cc7on1.C35=O.C7(C)C.C46.N34 |
Cc1ccc(NC(=O)Oc2ccccc2)cc1N1CCCC1=O | 115472 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccc6cc17.c15ccccc1.N17CCCC1=O.C34=O.N46.O35 |
COc1ccc(F)cc1S(=O)(=O)N(C)Cc1ccco1 | 1198818 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c12ccc(F)cc1S4(=O)=O.c15ccco1.N34C.CO2.C35 |
C=C(C)CN(CC)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 | 1161813 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | S5(=O)(=O)c1cccc6c1.C=C(C)C3.N345.C26=O.N2(C)C.C4C |
Cc1ccc(Cn2nccc2NC(=O)CCc2cccc(F)c2)o1 | 1891729 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1] | c17cccc(F)c1.Cc1ccc6o1.n15nccc14.C3(=O)CC7.C56.N34 |
O=C(NCc1ccco1)c1cncc(-c2ccccc2)c1 | 1637308 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] | c15cncc7c1.c17ccccc1.c16ccco1.O=C35.N34.C46 |
COCc1ccc(C(=O)NC(C(=O)OC)C(C)C)o1 | 1535357 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][Ring1][S] | C5(C2=O)C(C)C.c17ccc6o1.C36=O.CO4.C47.N35.O2C |
CC(C)n1ncc2c(C(=O)NCCO)cc(C3CC3)nc21 | 1534610 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][#C][Ring2][Ring1][C] | n17ncc2c6cc8nc21.CC7C.C46=O.C5CO.C18CC1.N45 |
CCN(CC(C)C#N)c1ccc(C(=O)OC)cc1N | 569972 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][N] | c15ccc6cc1N.C4C(C)C#N.N345.C26=O.CC3.O2C |
CN1CC(C(=O)NC2CCc3ccccc32)CC1=O | 618241 | [C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][P][=O] | N4C1CCc2ccccc21.CN1CC5CC1=O.C45=O |
CCc1nc(C(C)NC(=O)C2CCN(C(=O)N(C)C)CC2)cs1 | 1200389 | [C][C][C][=N][C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | C17CCN4CC1.c18nc9cs1.C69C.C37=O.C45=O.N5(C)C.CC8.N36 |
CCNC(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1 | 793617 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] | C16CCCN5C1.c17ccccc18.C8(F)(F)F.C36=O.CC4.N34.C57 |
CN(C)C(C(=O)NCc1cnn2cccnc12)c1ccc(F)cc1 | 1451871 | [C][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cnn2cccnc12.c16ccc(F)cc1.C46C3=O.CN4C.N35.C57 |
CCc1noc(CC)c1CNC(=O)C(C)c1ccc2c(c1)OCCO2 | 1729109 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c15noc6c17.C3(=O)C8C.CC5.C6C.C47.N34 |
CCC(CC)N(C)C(=O)Nc1ccc(Oc2cccnc2)nc1 | 1363317 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.c16cccnc1.CCC7CC.N37C.C34=O.N48.O56 |
CCOC(=O)CCC(C)NC(=O)N1CCc2ccc(OC)cc2C1 | 1366704 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N] | N15CCc2ccc7cc2C1.C3(=O)CCC8C.C45=O.CC6.O36.N48.O7C |
Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)nc(N2CCCCC2)n1 | 1011727 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc6nc4n1.c15cccc7c1.N14CCCCC1.C36=O.C7(N)=O.N35 |
CCCN(C)C(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 | 524783 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][S] | c18c(F)cccc1F.c17csc6n1.CCC5.N35C.C37=O.C48=O.N46 |
Cc1ccc2ncc(C(=O)Nc3cccc(OCCCC#N)c3)n2c1 | 1384606 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][C][C][C][#N][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc8n2c1.c17cccc6c1.C5CCC#N.C48=O.N47.O56 |
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