SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O | 115376 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1][=O] | c16ccc2c(c1)OCO2.Cc1cc5ccc17.N17CCCC1=O.C46=O.N45 |
CCOc1cc(C)c(Cl)cc1C(=O)CN1CCOCC1 | 471436 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(C)c(Cl)cc15.N14CCOCC1.C5(=O)C4.CC2.O23 |
COc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1F | 1815582 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][=C][Ring1][P][F] | c14ccc7cc1F.c16cc(Br)c[nH]1.N35C.C36=O.CO4.C57 |
Cc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1C(C)C | 750562 | [C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][C] | Cc1cc4ccc17.C16CCN5CC1.S5(C)(=O)=O.C36=O.C7(C)C.O34 |
COc1ccc2nnc(CCC(=O)Nc3ccncc3)n2n1 | 1867297 | [C][O][C][C][=C][C][=N][N][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][S][N][=Ring2][Ring1][Ring2] | c15ccc2nnc7n2n1.c16ccncc1.C7CC4=O.CO5.N46 |
Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 | 1086073 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | c18nc2cccnc2n17.Cc1cc6cc(C)c1.C46=O.C5C8.C7(C)C.N45 |
O=C(Nc1cc(F)c(F)c(F)c1)N1CCCC1CN1CCOCC1 | 1318643 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c15cc(F)c(F)c(F)c1.N13CCCC16.N14CCOCC1.O=C23.N25.C46 |
Cc1nn(CC(=O)NC(C)CN2CCOCC2)cc1Br | 334498 | [C][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Br] | Cc1nn6cc1Br.N15CCOCC1.C6C3=O.C4(C)C5.N34 |
CCn1c(SCC(=O)Nc2cc(C)ccn2)nnc1-c1ccco1 | 1048400 | [C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][O][Ring1][Branch1] | n16c7nnc18.c15cc(C)ccn1.c18ccco1.C4C3=O.CC6.S47.N35 |
CC(C)(C)OC(=O)N1CCC(C[S+]([O-])c2cccc(F)c2)CC1 | 1402267 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][S+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | C6[S+]([O-])c1cccc(F)c1.N14CCC6CC1.CC5(C)C.C34=O.O35 |
CC(=O)Nc1ccc(F)c(C(=O)NCC2(c3ccccc3)CCC2)c1 | 862015 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17ccc(F)c8c1.c1%10ccccc1.C19%10CCC1.CC4=O.C58=O.N47.N56.C69 |
COC(=O)C1CN(Cc2ccc3ccccc3n2)CC(C)O1 | 1923063 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][C] | c17ccc2ccccc2n1.C16CN5CC(C)O1.C46=O.CO4.C57 |
CCc1nn(Cc2nc(-c3cccs3)no2)c(=O)c(C#N)c1CC | 1200045 | [C][C][C][=N][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][C][C] | c15nn4c(=O)c(C#N)c17.c16nc8no1.c18cccs1.CC5.C46.C7C |
CC(c1ccccc1Cl)N(C)C(=O)CNC(=O)OC(C)(C)C | 907715 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc1Cl.C3(=O)C7.C5(C)(C)C.CC68.N36C.C24=O.N47.O25 |
O=C(CSc1nc(C2CCCO2)n[nH]1)Nc1ccccc1 | 184445 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc7n[nH]1.c15ccccc1.C17CCCO1.O=C3C4.S46.N35 |
CCCOC(=O)c1ccc(NC(=O)C(C)OC)cc1 | 1659259 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][Ring1][=N] | c17ccc6cc1.C3(=O)C5C.CCC4.C27=O.O24.N36.O5C |
COc1ccc(-c2nc(C)c(C(C)=O)s2)cc1F | 1161476 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=C][Ring1][#C][F] | c13ccc5cc1F.c15nc(C)c4s1.C4(C)=O.CO3 |
CCN(CCO)C(=O)C1(c2ccc(Cl)cc2)CCCC1 | 1936197 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c17ccc(Cl)cc1.C167CCCC1.N345.C5CO.C36=O.CC4 |
Nc1ccc2c(c1)N(C(=O)c1ccccc1F)CCS2 | 1640335 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][S][Ring1][S] | Nc1ccc2c(c1)N3CCS2.c14ccccc1F.C34=O |
CCC1CCCCN1C(=O)C(C)Nc1ccc2c(c1)CCN2C(C)=O | 1191207 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c16ccc2c(c1)CCN24.C17CCCCN13.C3(=O)C5C.C4(C)=O.CC7.N56 |
CC1CCC(NC(=O)CSc2nc3ccccc3[nH]2)CC1 | 146203 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | c17nc2ccccc2[nH]1.CC1CCC6CC1.C4(=O)C5.N46.S57 |
COC(=O)CN(Cc1c(F)cccc1F)C(C)C | 1442163 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C] | c16c(F)cccc1F.C2(=O)C3.N345.C5(C)C.CO2.C46 |
CC(=O)NCC(=O)NCC(=O)N(C)C(c1ccccc1C)C(C)C | 1216398 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C] | c18ccccc1C.C78C(C)C.C5C3=O.C6C4=O.CC2=O.N47C.N25.N36 |
CC1=C(C(=O)OC(C)C)C(C)N=C1C(=O)N1CCCCCC1 | 514184 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | CC1=C(C2=O)C(C)N=C1C3=O.N13CCCCCC1.C4(C)C.O24 |
CNC(=O)CSc1nc(N)c2c3c(sc2n1)CCC3 | 1597891 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Branch2] | c16nc(N)c2c3c(sc2n1)CCC3.C4(=O)C5.CN4.S56 |
Cc1ccccc1CC(C)(C)NC(=O)c1cnc(C2CCCO2)s1 | 1352518 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | Cc1ccccc16.c15cnc7s1.C6C4(C)C.C17CCCO1.C35=O.N34 |
Cc1ccc(CNC2CCCN(c3ccccc3F)C2=O)nc1 | 1384016 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O][N][=C][Ring2][Ring1][=Branch1] | C15CCCN7C1=O.Cc1ccc6nc1.c17ccccc1F.C46.N45 |
CCn1cnnc1CNC(=O)CCCc1nc2ccccc2s1 | 625566 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.n15cnnc16.C3(=O)CCC7.CC5.C46.N34 |
O=S1(=O)N=C(NCc2ccc(F)cc2)c2ccccc21 | 202398 | [O][=S][=Branch1][C][=O][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=S1(=O)N=C(N3)c2ccccc21.c14ccc(F)cc1.C34 |
COc1ccc(C(=O)Nc2ccn(Cc3ccncc3)n2)c(O)c1 | 809324 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | c15ccc7c(O)c1.c16ccn8n1.c19ccncc1.C47=O.CO5.N46.C89 |
O=C(CC(c1ccco1)n1cccc1)NCc1ccc(Cl)cc1 | 340279 | [O][=C][Branch2][Ring1][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.O=C2CC45.c15ccco1.n14cccc1.N23.C36 |
COc1ccc(C2CC(C)N(C(C)c3nnc(C)o3)C2)cc1 | 1116782 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][C][C][N][Branch1][#C][C][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.C17CC(C)N5C1.c16nnc(C)o1.C56C.CO4 |
CCOc1ccc(C)cc1C(O)CN1CCN(C(C)=O)CC1 | 843407 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | c14ccc(C)cc16.N15CCN2CC1.C6(O)C5.C2(C)=O.CC3.O34 |
CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 | 143973 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][S][Ring2][Ring1][C] | C127CC3CC(CC(C3)C1)C2.c18nnc6s1.C57=O.CC8.N56 |
CSc1ncc(Cl)c(C(=O)NCC(=O)N2CCOCC2)n1 | 616704 | [C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17ncc(Cl)c6n1.N14CCOCC1.C5C4=O.C36=O.CS7.N35 |
CN(Cc1ccc(-n2cccn2)cc1)c1noc(-c2ccccc2)n1 | 1154524 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15ccc6cc1.c14noc7n1.c17ccccc1.n16cccn1.CN34.C35 |
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(Cl)c1Cl | 1778781 | [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][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.c15n[nH]c(N)n1.CC3C2=O.S35.N24 |
CCOC(=O)CC(C)CNC(=O)Nc1ccncc1 | 1342691 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)CC(C)C6.c17ccncc1.C34=O.CC5.O25.N36.N47 |
CCOc1ccc(-c2cnn(C)c(=O)c2N)cc1CC | 1143437 | [C][C][O][C][=C][C][=C][Branch1][S][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][N][C][=C][Ring1][#C][C][C] | c16cnn(C)c(=O)c1N.c14ccc6cc15.CC3.O34.C5C |
CCOCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F | 90323 | [C][C][O][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][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)NC(=O)NC16.c16ccccc1F.C4C5.CC3.O34.O25 |
CCCS(=O)(=O)N(CC)Cc1ccccc1Cl | 960123 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.CCCS4(=O)=O.N234.C2C.C35 |
O=C1CCCN1CC(O)CNc1ncnc2cccc(F)c12 | 986989 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][O][C][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1] | c14ncnc2cccc(F)c12.O=C1CCCN15.C5C(O)C3.N34 |
CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 598309 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | S2(=O)(=O)c1ccc3cc1.C3(F)(F)F.CN2C |
CC(=O)NCCCSc1nnc(-c2cccs2)n1N | 672126 | [C][C][=Branch1][C][=O][N][C][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N] | c16nnc7n1N.c17cccs1.C4CC5.CC3=O.N34.S56 |
Cc1ccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c(=O)[nH]1 | 1077746 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc6c(=O)[nH]1.N14CCCN5CC1.c15ccc(F)cc1.C46=O |
CCc1ccccc1OC1CN(Cc2ccncc2)C1 | 1007466 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O] | c16ccccc14.c17ccncc1.C13CN5C1.CC6.O34.C57 |
CCN(CC)C(=O)C1CC(=O)OC12CCCCC2 | 1596044 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1] | C16CC(=O)OC12CCCCC2.N345.C36=O.CC4.C5C |
COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1ccoc1 | 1627438 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c14ccc(S5(=O)=O)cc16.c18ccoc1.C17CC1.C38=O.CO4.N57.N36 |
CC1=C(C(=O)Nc2cccnc2)C2(CCCCC2)OC1=O | 139876 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=O] | CC1=C(C3=O)C2(CCCCC2)OC1=O.c14cccnc1.N34 |
Cc1cccc(CNC(=O)NC(C)c2ccc(C)s2)n1 | 1659528 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cccc7n1.c18ccc(C)s1.C34=O.C68C.C57.N35.N46 |
CCc1cc(=O)n2nc(NC(CO)C(C)c3ccccc3)sc2n1 | 945340 | [C][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring1][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c16cc(=O)n2nc5sc2n1.C4(CO)C7C.c17ccccc1.CC6.N45 |
CCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1 | 595881 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][P] | N13CCN4CC1.c15ccc6cc1.CCC3=O.C45=O.C6(C)C |
CCCCNC(=O)CN1C(=O)Cc2cc(Br)ccc21 | 1701799 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O] | C3(=O)CN1C(=O)Cc2cc(Br)ccc21.CCCC4.N34 |
CC1CCCCN1C(=O)c1cc(C(F)(F)F)n(C)n1 | 62354 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][#Branch2] | CC1CCCCN12.c13cc4n(C)n1.C4(F)(F)F.C23=O |
CC1(NS(=O)(=O)c2ccc3c(c2)OCCO3)Cc2ccccc2C1 | 1428840 | [C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccc2c(c1)OCCO2.CC14Cc2ccccc2C1.N45 |
CC(=O)c1ccc(C#CCNC(=O)CCc2c(C)noc2C)cc1 | 1522161 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] | c15ccc(C#CC4)cc1.c16c(C)noc1C.C3(=O)CC6.CC5=O.N34 |
Cc1ccc(OCCO)c(CN2CC(C)OC(C)C2)c1 | 1139633 | [C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1ccc4c6c1.N15CC(C)OC(C)C1.C3CO.O34.C56 |
Cc1c(C(=O)NCCNc2ncnc3c2cnn3C)cnn1C(C)C | 1538251 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C] | c17ncnc2c1cnn2C.Cc1c8cnn19.C48=O.C5C6.C9(C)C.N45.N67 |
CCOC(=O)NC1CCCN(C(=O)Nc2ccccn2)C1 | 1656657 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | C19CCCN5C1.c18ccccn1.C34=O.C56=O.CC7.O37.N49.N68 |
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1scnc1C | 1115739 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | Cc1ccc7cc15.N13CCOCC1.c16scnc1C.C37=O.C46=O.N45 |
O=C1CCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)nc2N1 | 1173432 | [O][=C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2ccc7nc2N1.c18ccc2c(c1)OCO2.C57=O.N56.C68 |
CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12 | 1828494 | [C][S][C][=N][N][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][Ring1][Ring1][S] | c16nnc2n4c(=O)c3sccc3n12.c15cccs1.CS6.C45 |
NC(=O)C(Cc1ccccc1)NC(=O)C1COCCO1 | 894743 | [N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1] | NC(=O)C3C5.c15ccccc1.C14COCCO1.C24=O.N23 |
CS(=O)(=O)N1CCCC(C(=O)Oc2cccc(F)c2)C1 | 906139 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] | N15CCCC6C1.c14cccc(F)c1.CS5(=O)=O.C36=O.O34 |
N#Cc1ccc(CCC(=O)NCC2CC=CCC2)cc1 | 678334 | [N][#C][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc6cc1.C15CC=CCC1.C6CC3=O.N34.C45 |
CCc1noc(-c2csc(C(=O)NCC3CCCO3)n2)n1 | 871872 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=C][=N][Ring2][Ring1][Ring1] | c18noc9n1.c19csc6n1.C17CCCO1.C46=O.CC8.N45.C57 |
CCCOc1cccc(CN(C)Cc2nc(C)cs2)c1 | 1442719 | [C][C][C][O][C][=C][C][=C][C][Branch1][P][C][N][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][S] | c14cccc8c1.c17nc(C)cs1.CCC3.N56C.O34.C58.C67 |
Cc1ccc(C)c(NC(=O)NCCNC(=O)c2ccc(O)cc2)c1 | 1653758 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c8c1.c19ccc(O)cc1.C34=O.C6C7.C59=O.N38.N46.N57 |
CC(C#N)(NC(=O)CN1CCOCC1(C)C)C1CC1 | 669770 | [C][C][Branch1][Ring1][C][#N][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][C][Ring1][Ring1] | N14CCOCC1(C)C.CC35C#N.C2(=O)C4.C15CC1.N23 |
CC1CCCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1 | 926614 | [C][C][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Branch2] | c16cnc2c(c1)c(=O)n(C)c(=O)n2C.CC1CCCN4CC1.C45=O.N56 |
CCCCNc1ccc(S(=O)(=O)N(C)C)cn1 | 514268 | [C][C][C][C][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring1][N] | c14ccc(S3(=O)=O)cn1.CCCC2.N3(C)C.N24 |
CCn1nc(C)cc1NC(=O)c1ccc2c(c1)OCCO2 | 255807 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.n16nc(C)cc14.C35=O.CC6.N34 |
CS(=O)(=O)NCc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1 | 1881484 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18ccc2cc[nH]c2c1.c19ccc7cc1.CS6(=O)=O.C48=O.N56.C59.N47 |
Cc1cc(=O)c2cc(C(=O)NCc3ccco3)ccc2[nH]1 | 256728 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][Ring2] | Cc1cc(=O)c2cc6ccc2[nH]1.c17ccco1.C46=O.N45.C57 |
COc1ccccc1CC(=O)Nc1cccc(C)n1 | 12381 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c13ccccc15.c14cccc(C)n1.C5C2=O.CO3.N24 |
COc1cc(SC)ccc1C(=O)Nc1ncccc1C | 197566 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C] | c13cc6ccc15.c14ncccc1C.C25=O.CO3.S6C.N24 |
COC(=O)C1(C)CCN(C(=O)Cc2ccccc2F)C1 | 1366136 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S] | C15(C)CCN4C1.c16ccccc1F.C4(=O)C6.C35=O.CO3 |
CN1CC(C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)CC1=O | 624559 | [C][N][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O] | c16ccc5c(C#N)c1.CN1CC7CC1=O.C4C(F)(F)F.C37=O.N36.O45 |
COCCOc1ccccc1-c1nc(N)nc(C)c1C(N)=O | 898787 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c16nc(N)nc(C)c15.c14ccccc16.C2C3.C5(N)=O.CO2.O34 |
CC(=O)C(C)CCCCC(=O)Nc1c[nH]cc(Br)c1=O | 1372666 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | CC(=O)C(C)CCCCC2=O.c13c[nH]cc(Br)c1=O.N23 |
CC(C)(O)CN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2 | 1483629 | [C][C][Branch1][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c18ccccc1.CC(C)(O)C5.N356.C34=O.C68.N47 |
CN(Cc1cscn1)C(=O)CN(C)c1ncnc2[nH]cnc12 | 1478667 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c16ncnc2[nH]cnc12.c17cscn1.C3(=O)C5.CN34.N56C.C47 |
CSc1cc2c(cc1NC(=O)N1CC(C)OC(C)C1)OCCO2 | 988394 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][C][C][O][Ring2][Ring1][Ring1] | c16cc2c(cc15)OCCO2.N14CC(C)OC(C)C1.C34=O.CS6.N35 |
COc1cc(C(=O)N(C)c2ncccc2OC)ccc1Cl | 1381252 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][C][Cl] | c14cc7ccc1Cl.c16ncccc15.C37=O.N36C.CO4.O5C |
N#Cc1ccccc1NC(=O)c1cccc(OCC2CCCO2)c1 | 1197561 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N] | N#Cc1ccccc16.c17cccc5c1.C18CCCO1.C37=O.N36.O45.C48 |
CCC(C)NC(=O)c1ccc(NC(=O)NC(C)c2ccccn2)cc1 | 747993 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccccn1.CCC6C.C39=O.C45=O.C7%10C.N36.N48.N57 |
O=C(NCc1cccc(F)c1)c1cc(-c2ccccc2)on1 | 1827821 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c16cccc(F)c1.c15cc7on1.c17ccccc1.O=C35.N34.C46 |
CCCc1nnc(NC(=O)Cn2ncc3c2c(C)nn3CC)s1 | 549410 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][S][Ring2][Ring1][Ring2] | n16ncc2c1c(C)nn27.c18nnc5s1.C4(=O)C6.CCC8.N45.C7C |
CCOC(CC)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 | 780228 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC7CC1.N14CCCCCC1.C6(CC)C3=O.C47=O.CC5.O56 |
Cc1nnc(SCC(=O)N(C)Cc2c(F)cccc2Cl)s1 | 1004286 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Ring2] | c16c(F)cccc1Cl.Cc1nnc7s1.C5C3=O.N34C.S57.C46 |
CN(c1cc(C(N)=O)c2ccccc2n1)C1C2CCOC2C1(C)C | 1925257 | [C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] | c13cc5c2ccccc2n1.C14C2CCOC2C1(C)C.CN34.C5(N)=O |
Cc1cc(OCCCC(=O)Nc2cccn(C)c2=O)ccc1Cl | 1061804 | [C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1cc5ccc1Cl.c16cccn(C)c1=O.C4CCC3=O.O45.N36 |
N#CC(CCC(=O)N1CCCC1)c1cccc(F)c1 | 1123753 | [N][#C][C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N#CC3CCC2=O.c13cccc(F)c1.N12CCCC1 |
COc1cc(OC)c(NC(=O)CCc2nc(C)no2)cc1Cl | 1539320 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | c14cc5c6cc1Cl.c17nc(C)no1.C3(=O)CC7.CO4.O5C.N36 |
O=C(Cc1ccc[nH]1)Nc1ccc(OCC2CCOCC2)cc1 | 1908757 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc5cc1.C18CCOCC1.c17ccc[nH]1.O=C3C7.N36.O45.C48 |
Cc1ccc(F)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | 1625098 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)NC(=O)CO2.Cc1ccc(F)c5c1.N45 |
CCOC(=O)c1oc2ccccc2c1NC(=O)C1CC1 | 16582 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c17oc2ccccc2c16.C37=O.C48=O.C18CC1.CC5.O35.N46 |
CCC(C(=O)N(C)Cc1ccc(C)s1)c1c(C)noc1C | 1110727 | [C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15c(C)noc1C.CCC5C2=O.c14ccc(C)s1.N23C.C34 |
Cc1ccc(CC2(c3ccccc3)NC(N)=NC2=O)o1 | 1000919 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=N][C][Ring1][N][=O][O][Ring2][Ring1][Ring1] | C146NC(N)=NC1=O.Cc1ccc5o1.c16ccccc1.C45 |
O=C(NCC(O)c1ccncc1)c1csc(-c2cccs2)n1 | 1239629 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccncc1.c15csc7n1.c17cccs1.C4C6O.O=C35.N34 |
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