SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCCC(NC(=O)NCC(C)(C)N2CC(C)OC(C)C2)C1 | 1561135 | [C][C][C][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][=Branch1] | N16CC(C)OC(C)C1.CC1CCCC7C1.C5C6(C)C.C34=O.N37.N45 |
O=C1CCCN1CCCn1cnc(-c2ccccc2)c1-c1ncc[nH]1 | 1686367 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=N][C][=C][NH1][Ring1][Branch1] | n13cnc6c15.O=C1CCCN14.c16ccccc1.c15ncc[nH]1.C4CC3 |
O=C(Cc1ccc2c(c1)CCO2)N(Cc1ccccn1)C1CC1 | 749795 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccc2c(c1)CCO2.c16ccccn1.O=C3C7.N345.C15CC1.C46 |
O=C(CN1CCCCC1=O)Nc1cccc(Cn2cccn2)c1 | 1559156 | [O][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] | N16CCCCC1=O.c14cccc7c1.n15cccn1.O=C3C6.N34.C57 |
CC(=O)N1CCCC(c2nc(C)cc(Oc3ccccc3)n2)C1 | 1026581 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][Ring2][Ring1][Ring2] | c17nc5cc(C)n1.N14CCCC7C1.c16ccccc1.CC4=O.O56 |
Cc1csc2c1C(c1ccccc1)=NCC(=O)N2 | 512670 | [C][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][=Branch1][C][=O][N][Ring1][=C] | Cc1csc2c1C(c1ccccc1)=NCC(=O)N2 |
CCOC(=O)N(C)c1ccc(NC(=O)c2sc(C)nc2C)cc1 | 746627 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][S] | c17ccc8cc1.c19sc(C)nc1C.C34=O.N47C.C59=O.CC6.O36.N58 |
COCc1cccc(CNC(=O)c2cc(Cl)cc3cccnc23)c1 | 758615 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17cc(Cl)cc2cccnc12.c18cccc9c1.C47=O.CO5.C58.C69.N46 |
COCc1ccc(C(=O)Nc2nc(C3CC3)c(C(=O)OC)s2)cc1 | 1329060 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c1%10ccc9cc1.c17nc%11c8s1.C59=O.C1%11CC1.C48=O.CO6.C6%10.N57.O4C |
CCOc1ccccc1CN(CC)C(=O)c1cccc(C#N)c1 | 756402 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.c14ccccc18.N256.C27=O.CC3.O34.C58.C6C |
Cc1ncsc1CN1CCOC2C(OCC3CC3)CCC21 | 1489885 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][O][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch2][Ring1][=C] | N16CCOC2C5CCC21.Cc1ncsc17.C18CC1.C67.O45.C48 |
CCC(NC(=O)c1cccc(C(=O)OC)c1)c1ccccc1 | 478126 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc6c1.c17ccccc1.CCC47.C35=O.C26=O.N34.O2C |
COC(=O)C(C)NC(=O)c1cc(F)c(F)c(F)c1 | 850027 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c15cc(F)c(F)c(F)c1.C2(=O)C4C.C35=O.CO2.N34 |
Cc1cc(C)cc(NC(=O)c2ccc(-n3ccnc3)nc2)c1 | 786238 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c16ccc7nc1.n17ccnc1.C46=O.N45 |
CCOCC1CCCN(C(=O)C2CC(=O)N(Cc3ccccn3)C2)C1 | 966113 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1] | C1%10CCCN4C1.C17CC(=O)N8C1.c19ccccn1.C47=O.CC5.O56.C6%10.C89 |
COC(C(=O)Nc1ccc(CN2CCOC2=O)cc1)c1ccccc1 | 1933627 | [C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc8cc1.N16CCOC1=O.c17ccccc1.C47C3=O.CO4.N35.C68 |
COc1ncccc1C(=O)NC(C)c1ccc2c(c1)NC(=O)CO2 | 448321 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c17ccc2c(c1)NC(=O)CO2.c14ncccc16.C36=O.C57C.CO4.N35 |
NC(=O)C1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1 | 105219 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c14ncnc2c1[nH]c1ccc(Cl)cc12.C15CCN4CC1.NC5=O |
CCc1ccc(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1 | 102040 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][=Branch2][C][=N][N][Ring1][Branch1][C][C][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1] | n16cnc2c(cnn27)c1=O.c18ccc5cc1.C4(=O)C6.C7CO.CC8.N45 |
O=C(Cn1ccc2ccc(Cl)cc21)N1CCCS1(=O)=O | 670240 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | n14ccc2ccc(Cl)cc21.N13CCCS1(=O)=O.O=C3C4 |
CCc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1 | 1681097 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][=C][Ring2][Ring1][#Branch1] | n16c(C)cc8c1C.c17ccc5cc1.c18nnc(C)o1.C4(=O)C6.CC7.N45 |
CC1CCCCC1NC(=O)C(C)S(=O)(=O)c1ccccc1F | 1655083 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C(C)S(=O)(=O)c1ccccc1F.CC1CCCCC13.N23 |
CC(=O)c1cc2ncc(C(=O)N3CCCCC3C)cc2[nH]1 | 1873029 | [C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] | c15cc2ncc6cc2[nH]1.N14CCCCC1C.CC5=O.C46=O |
NC(=O)c1cccc(C(=O)OCCc2cccs2)c1 | 688597 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][S] | c15cccc6c1.c17cccs1.NC5=O.C36=O.C4C7.O34 |
COCC(C)(O)CNC(=O)c1ccc(Cl)cc1Cl | 963174 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.C3C(C)(O)C4.C25=O.CO3.N24 |
Cc1cccc2nc(C(=O)N=c3sccn3C)cn12 | 1627638 | [C][C][=C][C][=C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][Branch1][C][=C][N][Ring2][Ring1][C][Ring1][=C] | Cc1cccc2nc4cn12.C4(=O)N=c1sccn1C |
CC(CC#N)N1CCN(C(=O)c2ccsc2)CC1 | 660909 | [C][C][Branch1][Ring2][C][C][#N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N14CCN3CC1.CC4CC#N.c15ccsc1.C35=O |
CC1CCN(C(=O)CCc2ccccn2)C(c2ccco2)C1 | 1083588 | [C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1] | CC1CCN3C5C1.c14ccccn1.C3(=O)CC4.c15ccco1 |
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cccs1 | 198558 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | c14cccc7c1.c17nnnn16.c15cccs1.O=C35.C16CC1.N34 |
Cc1ccc(C(=O)NC(C)Cc2ccccc2F)s1 | 665012 | [C][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][S][Ring2][Ring1][C] | c16ccccc1F.Cc1ccc5s1.C4(C)C6.C35=O.N34 |
COCC(=O)Nc1ccccc1CC(=O)N(C)C | 665444 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15ccccc16.C4C2=O.C6C3=O.N3(C)C.CO4.N25 |
CCOC(=O)c1cccc(OC(=O)C2CCOCC2)c1 | 827467 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.C17CCOCC1.C38=O.C47=O.CC5.O35.O46 |
CCN(Cc1ccoc1)C(=O)Cc1c[nH]c2c(C)cccc12 | 1181588 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2c(C)cccc12.c16ccoc1.C3(=O)C7.N345.CC4.C56 |
O=C(OCC(=O)N1CCc2sccc2C1)c1ccc(F)cc1 | 207768 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N14CCc2sccc2C1.c16ccc(F)cc1.C5C4=O.O=C36.O35 |
Cc1csc(N2CCN(C(C(=O)N(C)C)c3ccccc3)CC2)n1 | 638561 | [C][C][=C][S][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | N16CCN5CC1.Cc1csc6n1.c17ccccc1.C57C4=O.N4(C)C |
CCc1ccccc1CNS(=O)(=O)c1cnc2onc(C)c2c1 | 1154932 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S4(=O)(=O)c1cnc2onc(C)c2c1.c15ccccc16.CC5.C36.N34 |
O=C(COc1ccc(F)cc1)NCC1CCN(c2ncccn2)CC1 | 588325 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccc(F)cc1.C18CCN7CC1.c17ncccn1.O=C3C4.O45.N36.C68 |
CC1CCC(NC(=O)Cn2cnc3ccccc3c2=O)CC1 | 124883 | [C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1] | n16cnc2ccccc2c1=O.CC1CCC5CC1.C4(=O)C6.N45 |
O=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2cnccn2)CC1 | 1826898 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | O=S3(=O)c1ccc2c(c1)CCO2.N13CCN4CC1.c14cnccn1 |
Cc1nc(C(C)(C)NC(=O)CNC(=O)C2CCCC2)sc1C | 1123260 | [C][C][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc8sc1C.C17CCCC1.C58(C)C.C3(=O)C6.C47=O.N35.N46 |
Cc1ccc2ncc(C(=O)Nc3ccc(C)nc3N(C)C)n2c1 | 1398386 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][Branch1][C][C][C][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc7n2c1.c16ccc(C)nc15.C47=O.N5(C)C.N46 |
COc1ccc(Cn2c(=O)oc3cc(N)ccc32)cc1F | 548190 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C][F] | n15c(=O)oc2cc(N)ccc21.c14ccc6cc1F.CO4.C56 |
NC(=O)CC1CCN(C(=O)CCCc2cc(F)ccc2F)CC1 | 1383893 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1] | c15cc(F)ccc1F.C14CCN3CC1.C3(=O)CCC5.NC(=O)C4 |
CC(c1ccccc1)n1nnc(CO)c1-c1cccnc1 | 841186 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | n12nnc3c15.c14ccccc1.c15cccnc1.CC24.C3O |
CCNC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | 174314 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c17ccc(S6(=O)=O)cc1.N16CCCC(C)C1.C34=O.CC5.N35.N47 |
CC(C)CNC(=O)NC1CCN(c2ccccc2)CC1 | 676941 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C17CCN6CC1.c16ccccc1.CC(C)C5.C34=O.N35.N47 |
CC(CNC(=O)Cc1ccc(-n2cnnn2)cc1)c1cccs1 | 1185978 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c16ccc7cc1.n17cnnn1.c15cccs1.CC5C4.C3(=O)C6.N34 |
Fc1cnc(C=Cc2ccccc2)nc1N1CCOCC1 | 887348 | [F][C][=C][N][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | Fc1cnc(C=4)nc13.C=4c1ccccc1.N13CCOCC1 |
O=C(COC(=O)c1ccc(F)cc1Cl)NC1CC1 | 76659 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Ring1][Ring1] | c16ccc(F)cc1Cl.O=C3C4.C26=O.C15CC1.O24.N35 |
NC(=O)C1CCN(C(=O)NCCOCC(F)(F)F)CC1 | 1061547 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][P] | C17CCN2CC1.C5C(F)(F)F.NC7=O.C23=O.C6C4.N36.O45 |
COC1CCN(C(=O)c2ccncn2)CC1Cc1cccc(C)c1 | 1927829 | [C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C14CCN3CC16.c17cccc(C)c1.c15ccncn1.C35=O.CO4.C67 |
CCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1N | 327913 | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][N] | c16ccc(Cl)cc1Cl.c15nnn6c1N.C35=O.CC4.O34 |
Cc1ccc(CCCC(=O)NCc2cn(-c3ccccc3)nn2)s1 | 1302127 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][S][Ring2][Ring1][#Branch1] | Cc1ccc6s1.C6CCC4=O.c17cn8nn1.c18ccccc1.N45.C57 |
CN(c1ccc(O)cc1)S(=O)(=O)c1cccc(F)c1 | 326685 | [C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S2(=O)(=O)c1cccc(F)c1.c13ccc(O)cc1.CN23 |
CC(=O)c1cccc(NC(=O)COc2ccc(C#N)cc2)c1 | 165861 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c15ccc(C#N)cc1.c17cccc6c1.C3(=O)C4.CC7=O.N36.O45 |
CCNC(=O)C1CN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)C1 | 1755729 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1] | C4(=O)CC7(O)C(F)(F)F.c17ccccc1.C16CN4C1.C36=O.CC5.N35 |
Nc1nc(N2CCC(CCN3CCOCC3)CC2)nc2ccccc12 | 1466999 | [N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Nc1nc5nc2ccccc12.N15CCC6CC1.N14CCOCC1.C6C4 |
COC(=O)CCCN(C)C(=O)Cc1c(F)cccc1Cl | 728432 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(F)cccc1Cl.C2(=O)CCC4.C3(=O)C5.N34C.CO2 |
C=CCNC(=O)NCC(=O)Nc1ccc(Br)cc1 | 604585 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.C6C4=O.C=CC5.C23=O.N25.N36.N47 |
COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 | 23442 | [C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(C)cc1.c15ccc(F)cc1.C2(=O)C3.N345.CO2 |
O=C(NC1CCCCC1n1cccn1)NC1C2CCOC2C12CCC2 | 1463975 | [O][=C][Branch1][P][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] | C16C2CCOC2C12CCC2.C15CCCCC17.n17cccn1.O=C34.N35.N46 |
COC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1 | 1881263 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc2c(c1)nc(C)n25.c15cccc(F)c1.C34=O.CO3 |
CCn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ccccc21 | 544667 | [C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16nc5c(=O)c2ccccc21.c17ccc(F)cc1.C35=O.CC6.N34.C47 |
CC(C)CCNC(=O)C1CCN(c2cnc(N3CCCC3)nc2)CC1 | 868383 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][C][Ring1][P] | C18CCN7CC1.c17cnc6nc1.CC(C)CC5.N16CCCC1.C48=O.N45 |
CCC(C)NC(=O)C(C)NC(=O)Nc1cccc(-c2ncc(C)o2)c1 | 906106 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N] | c18cccc9c1.c19ncc(C)o1.C3(=O)C7C.CCC6C.C45=O.N36.N47.N58 |
Cc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1-n1cccc1 | 233361 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Ring1][Branch1] | Cc1ccc7cc18.N14CCN5CC1.n18cccc1.C47=O.C56=O.C16CC1 |
Cn1c(SCn2nnc3ccccc3c2=O)nnc1C1CC1 | 1600933 | [C][N][C][Branch2][Ring1][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | n14nnc2ccccc2c1=O.Cn1c5nnc16.S5C4.C16CC1 |
CCCNC(=O)Cc1csc(-c2ccc(N)cc2)n1 | 1251261 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(N)cc1.c15csc6n1.C3(=O)C5.CCC4.N34 |
CCCOc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1 | 59966 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | C6N1C(=O)C(=O)c2ccccc21.c15ccc6cc1.CCC4.O45 |
COc1ccc(C)cc1NC(=O)CCC(=O)c1cccs1 | 167175 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(C)cc14.C2(=O)CCC5=O.c15cccs1.CO3.N24 |
CSc1nccc(NCC2CCCCN2C(=O)OC(C)(C)C)n1 | 1009663 | [C][S][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | c19nccc7n1.C18CCCCN14.C5(C)(C)C.C34=O.CS9.N67.C68.O35 |
CC(C)(C)c1ccc(NC(=O)c2cccnc2)c(N)c1 | 1129801 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S] | c16ccc4c(N)c1.c15cccnc1.CC6(C)C.C35=O.N34 |
CC1CCCCN1C(=O)C1CC2CCCC(C1)C2=O | 401077 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O] | C14CC2CCCC(C1)C2=O.CC1CCCCN13.C34=O |
Cc1cc(NC(=O)CN2CCN(C(=O)NCCC(C)C)CC2)no1 | 578524 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][C][Ring1][=C][=N][O][Ring2][Ring1][#Branch1] | N16CCN4CC1.Cc1cc8no1.C7CC(C)C.C3(=O)C6.C45=O.N38.N57 |
CCN1C(=O)CCc2cc(NC(=O)COc3ccc(C)cc3)ccc21 | 1793692 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | CCN1C(=O)CCc2cc7ccc21.c16ccc(C)cc1.C4(=O)C5.N47.O56 |
Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1cc(F)cc(F)c1 | 516055 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1cc(=O)c2cccc(F)c2n15.c14cc(F)cc(F)c1.C5C3=O.N34 |
CC(C)Oc1ccc2c(C(=O)NCc3cccs3)cc(=O)oc2c1 | 559748 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c8cc(=O)oc2c1.c19cccs1.CC5C.C48=O.O56.N47.C79 |
CCN(C(=O)Cc1ccc[nH]1)C(C)c1cccnc1 | 1737538 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cccnc1.c15ccc[nH]1.C2(=O)C5.N234.C46C.CC3 |
Cc1cccc(S(=O)(=O)C(C)c2nc(C(C)C)no2)c1 | 688532 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1cccc(S(=O)(=O)C3C)c1.c13nc4no1.C4(C)C |
O=C(CNC(=O)c1ccco1)Nc1cnn(CC2CC2)c1 | 1013895 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2] | c16cnn8c1.c17ccco1.O=C3C5.C47=O.C19CC1.N45.N36.C89 |
O=C(NCC1COCCO1)C1CC(=O)N(c2cccc(O)c2)C1 | 314222 | [O][=C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N7C1.c17cccc(O)c1.C16COCCO1.O=C35.N34.C46 |
CC(C)(CC(=O)NCC1CN2CCCCC2CO1)c1ccccc1 | 1388215 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CN2CCCCC2CO1.CC6(C)CC3=O.c16ccccc1.N34.C45 |
COc1ccc(C(C)=O)c(OC(=O)Cc2ccc(C)s2)c1 | 1578392 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][P][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14ccc6c5c1.c17ccc(C)s1.C3(=O)C7.C6(C)=O.CO4.O35 |
Cc1ccc(OCC(=O)NCCNC(=O)c2nonc2N)cc1 | 338854 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c19nonc1N.C5C3=O.C7C8.C49=O.O56.N37.N48 |
CC(=O)Nc1nc2cc(NC(=O)NC3CCCCC3)ccc2s1 | 448543 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c17nc2cc8ccc2s1.C19CCCCC1.CC4=O.C56=O.N47.N58.N69 |
Cc1nnc(SC(C)c2ccccc2)n(N)c1=O | 1040523 | [C][C][=N][N][=C][Branch1][=C][S][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][N][C][Ring1][S][=O] | Cc1nnc5n(N)c1=O.c14ccccc1.C34C.S35 |
CCNC(=O)NC(c1nnc2ccccn12)C(C)C | 952152 | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C] | c17nnc2ccccn12.C67C(C)C.C34=O.CC5.N35.N46 |
Nc1ccc2c(c1)N(C(=O)CCc1ccco1)CC2 | 327320 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] | Nc1ccc2c(c1)N3CC2.C3(=O)CC4.c14ccco1 |
N#CC1CN(C(=O)Cc2cccc(F)c2)CCN1Cc1ccccc1 | 1073719 | [N][#C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC1CN3CCN14.c15cccc(F)c1.c16ccccc1.C3(=O)C5.C46 |
CC1CN(C(=O)C2CCN(C(=O)c3ccoc3)CC2)CC(C)O1 | 400026 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4CC(C)O1.C16CCN5CC1.c17ccoc1.C46=O.C57=O |
Cc1ccc(N)c(C)c1S(=O)(=O)NC(C)C(C)C | 486010 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C] | Cc1ccc(N)c(C)c1S3(=O)=O.C2(C)C(C)C.N23 |
COc1cccc(C(=O)NCC(=O)Nc2cccc3cccnc23)c1 | 800267 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18cccc2cccnc12.c16cccc9c1.C7C5=O.C49=O.CO6.N47.N58 |
CCCCCNC(=O)c1ccc(N2C(=O)C(C)CS2(=O)=O)cc1 | 220168 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][C][=C][Ring1][#C] | N16C(=O)C(C)CS1(=O)=O.c15ccc6cc1.CCCCC4.C35=O.N34 |
CCN(CC(C)C#N)C(=O)CNc1cc(Br)ccc1C | 1312870 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] | c16cc(Br)ccc1C.C4C(C)C#N.C2(=O)C5.N234.CC3.N56 |
CCCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl | 121582 | [C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ncc(Cl)cc1Cl.CCCC2=O.C4C3=O.O24.N35 |
CN(Cc1cccc(C#N)c1)C(=O)Nc1ccc2c(c1)OCO2 | 616330 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17cccc(C#N)c1.CN35.C34=O.C57.N46 |
COC(=O)Nc1cccc(NCc2csnn2)c1 | 493866 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][=C][S][N][=N][Ring1][Branch1][=C][Ring1][=N] | c16cccc7c1.c18csnn1.C34=O.CO3.N46.N57.C58 |
Cc1ccc(C)c(C(=O)NC(C)c2ccc(-n3cncn3)cc2)c1 | 1625516 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c6c1.c17ccc8cc1.n18cncn1.C46=O.C57C.N45 |
CC1CCCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 | 886382 | [C][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | CC1CCCN4CC1.c15cc7nn16.c16ccccc1.C45=O.C17CC1 |
COC(=O)NCCC(=O)NCC(C)(C)c1ccc(F)cc1Cl | 1218312 | [C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.C5CC4=O.C6C7(C)C.C23=O.CO2.N35.N46 |
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