SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(NC(=O)NCC(C)CN(C)C(=O)OC(C)(C)C)n(C)n1 | 947858 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | Cc1cc9n(C)n1.C7C(C)C8.C6(C)(C)C.C34=O.N58C.C25=O.N39.N47.O26 |
CC(C)NC(=O)c1ccc(NC(=O)c2scc3c2OCO3)cc1 | 1173821 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][O][Ring1][Branch1][C][=C][Ring1][P] | c18scc2c1OCO2.c19ccc7cc1.CC6C.C49=O.C58=O.N46.N57 |
Cc1ccc(CNCC(O)c2cc(Cl)c3c(c2)OCCO3)nc1 | 1341218 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch1] | c17cc(Cl)c2c(c1)OCCO2.Cc1ccc6nc1.C5C7O.C46.N45 |
CN(CCc1ccc(F)cc1)C(=O)c1ccccn1 | 758081 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc(F)cc1.c14ccccn1.CN23.C3C5.C24=O |
CC(C)(C)OC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 | 369531 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P] | c18n[nH]c2ccccc12.N15CCN6CC1.CC7(C)C.C45=O.C68=O.O47 |
CCn1cc(C(=O)NCc2cn(-c3ccc(OC)cc3)nn2)cn1 | 1323251 | [C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=N][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | c1%10ccc5cc1.n18cc7cn1.c19cn%10nn1.C47=O.CC8.N46.C69.O5C |
CCC1COCCN1C(=O)CCn1nnnc1C | 1713033 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][N][=N][N][=C][Ring1][Branch1][C] | C14COCCN12.n13nnnc1C.C2(=O)CC3.CC4 |
O=C(NCCCC(=O)Oc1ccc2cn[nH]c2c1)NC1CCCCC1 | 1287266 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc2cn[nH]c2c1.C7CCC3=O.C18CCCCC1.O=C45.N47.O36.N58 |
NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 | 280916 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][S] | NS(=O)(=O)c1nnc5s1.c16ccc(Cl)cc1.C34=O.N35.N46 |
Cc1ccc2ccc(NC(=O)c3ccccc3F)cc2n1 | 17605 | [C][C][=C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][Ring1][S][=N][Ring2][Ring1][Ring2] | Cc1ccc2ccc5cc2n1.c16ccccc1F.C46=O.N45 |
CCc1ccccc1NC(=O)c1nn(CC)c2ccccc2c1=O | 545484 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | c15nn6c2ccccc2c1=O.c17ccccc14.C35=O.CC7.N34.C6C |
CN(C)S(=O)(=O)Oc1cc(Cl)ccc1C(N)=O | 694173 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c12cc(Cl)ccc13.CN(C)S(=O)(=O)O2.C3(N)=O |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCC(C)C | 990589 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C] | Cc1nn8c(C)c17.c18ccccc1.C6CCC(C)C.C34=O.C57.N35.N46 |
Cc1csc2nc(CNC(=O)c3ccco3)cn12 | 83643 | [C][C][=C][S][C][=N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][N][Ring1][P][Ring1][=C] | Cc1csc2nc7cn12.c16ccco1.C46=O.C57.N45 |
CCSc1nnc(NC(=O)Cn2cncc(C)c2=O)s1 | 960910 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O][S][Ring1][P] | n16cncc(C)c1=O.c17nnc5s1.C3(=O)C6.CC4.S47.N35 |
CCC(=O)N1c2ccccc2CC1C(=O)N1CCN(CC)CC1 | 342219 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2] | N13c2ccccc2CC16.N14CCN5CC1.CCC3=O.C46=O.C5C |
CCOC(CC)C(=O)Nc1cccc(NC(N)=O)c1 | 667688 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c16cccc7c1.C5(CC)C2=O.C3(N)=O.CC4.O45.N26.N37 |
Cc1ccnc(NC(=O)COc2ccccc2Cl)c1 | 40504 | [C][C][=C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] | Cc1ccnc6c1.c15ccccc1Cl.C3(=O)C4.N36.O45 |
Cc1cc(CSc2n[nH]c(=O)n2C2CC2)no1 | 175434 | [C][C][=C][C][Branch2][Ring1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][S] | c16n[nH]c(=O)n15.Cc1cc4no1.C15CC1.C34.S36 |
CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1C | 80839 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17cccc(C)c15.c16ccccc1C.C3(=O)C4.C26=O.CC7.N35.O24 |
CCc1cccc(CC)c1NC(=O)c1cncc(N)c1C | 1119535 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | c15cccc6c13.c14cncc(N)c1C.C24=O.CC5.C6C.N23 |
O=C(NCC#CCOc1cccnc1)c1ccccc1F | 1399880 | [O][=C][Branch1][#C][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c14cccnc1.C5C#CC3.O=C26.N25.O34 |
Cc1cc(N2CCC(c3nc(C)cc(C)n3)C2)ncn1 | 1029757 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1] | c15nc(C)cc(C)n1.Cc1cc4ncn1.N14CCC5C1 |
COC1CCCC1OC(=O)CCc1cc(F)ccc1F | 946428 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.C13CCCC14.C2(=O)CC5.CO3.O24 |
Cc1ccccc1CNC(=O)c1csc(C(=O)N2CCCC2)n1 | 870083 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][N] | Cc1ccccc18.c16csc7n1.N14CCCC1.C36=O.C47=O.C58.N35 |
CCOc1cc(N2CCN(C(=O)c3ccccc3F)CC2)nc(C)n1 | 224974 | [C][C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c16cc7nc(C)n1.N17CCN4CC1.c18ccccc1F.C48=O.CC5.O56 |
CC(=O)C(C)CC(=O)N1CCC(n2cc(CO)nn2)CC1 | 1619391 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][C][Ring1][=N] | CC(=O)C(C)CC3=O.N13CCC5CC1.n15cc4nn1.C4O |
CN(C)c1c(Cl)cccc1NC(=O)CCC(=O)N1CCOCC1 | 814573 | [C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14c5cccc1Cl.C2(=O)CCC3=O.N13CCOCC1.CN4C.N25 |
COC(=O)CNC(=O)C1CNCc2cccc(C)c21 | 1257454 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][O] | C4(=O)C1CNCc2cccc(C)c21.C3(=O)C5.CO3.N45 |
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1cccc(F)c1 | 114391 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15nc6ccc1=O.c16ccc(F)cc1.c14cccc(F)c1.O=C3C5.N34 |
Cn1nc(C(C)(C)C)cc1NC(=O)CN1C(=O)COc2ccccc21 | 375516 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][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] | C3(=O)CN1C(=O)COc2ccccc21.Cn1nc5cc14.C5(C)(C)C.N34 |
COc1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cn1 | 1622599 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=N][Ring2][Ring1][#Branch1] | c17c(C)nn8c1C.c15ccc6cn1.c18ccccc1.C4(=O)C7.CO5.N46 |
Cc1cc(C(=O)N2CCN(C(=O)NC3CCCC3)CC2)c(C)o1 | 770432 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc8c(C)o1.N14CCN5CC1.C17CCCC1.C48=O.C56=O.N67 |
CCOc1ccc(NC(=O)NCC2(O)CCOCC2)cc1 | 1148267 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc8cc1.C19(O)CCOCC1.C34=O.CC5.O56.N38.N47.C79 |
CCC1CCCCCN1C(=O)c1ccc(-n2ccnn2)cc1 | 1354812 | [C][C][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | C15CCCCCN13.c14ccc6cc1.n16ccnn1.C34=O.CC5 |
N#Cc1ccccc1NC(=O)CCCNC(=O)c1ccco1 | 1676162 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1ccccc15.C2(=O)CCC4.c16ccco1.C36=O.N25.N34 |
CC(NC(=O)CNC(=O)Cn1cncn1)c1ccc(C(C)(C)C)cc1 | 818597 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c17ccc8cc1.n16cncn1.C2(=O)C5.C3(=O)C6.C8(C)(C)C.CC47.N24.N35 |
Cc1cc(C(=O)NCC(=O)NCC(=O)N2CCOCC2)n(C)n1 | 542131 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | Cc1cc8n(C)n1.N15CCOCC1.C6C4=O.C7C5=O.C38=O.N36.N47 |
COc1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 | 1799 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15ccc6cc1.c17ccc(F)cc1.C4C3=O.CO5.O46.N37 |
COCCCCC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1 | 1134385 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N] | c15ccc6c(C)c1.C4CCCC2=O.C36=O.N3(C)C.CO4.N25 |
COc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1 | 1763269 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C] | c14cccc(S6(=O)=O)c1.N13CCCC1.C5C3=O.CO4.N56 |
C=CCN1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 | 330043 | [C][=C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1C.N16CCN3CC1.C3(=O)C4C.C=CC6.O45 |
Cc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1C | 64381 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1][C] | Cc1cccc5c1C.c16c[nH]c(=O)[nH]c1=O.C4C3=O.O45.N36 |
Cn1cc(CCNC(=O)CNS(C)(=O)=O)cn1 | 671732 | [C][N][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][S] | Cn1cc6cn1.C2(=O)C4.S5(C)(=O)=O.C6C3.N23.N45 |
CC(=O)Nc1ccc(C(=O)COc2ccc(C(N)=O)cc2)cc1 | 819875 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c15ccc8cc1.C7(=O)C4.CC3=O.C8(N)=O.N36.O45 |
CCOC(=O)C1CCCCN1c1c(-c2ccc(C)cc2)c(=O)c1=O | 1776668 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=O] | C16CCCCN15.c15c7c(=O)c1=O.c17ccc(C)cc1.C36=O.CC4.O34 |
COc1ccc(CNC(=O)N(C)Cc2ccccc2)cc1 | 1793537 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c19ccccc1.C34=O.N47C.CO5.C68.N36.C79 |
CCCC(C)C(=O)NCc1cccc(CN2CCCC2=O)c1 | 1208973 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | CCCC(C)C3=O.c16cccc7c1.N15CCCC1=O.N34.C46.C57 |
Cc1noc(C)c1CNc1cc(-c2ccccc2)nc2ncnn12 | 919869 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1] | c14cc6nc2ncnn12.Cc1noc(C)c15.c16ccccc1.C35.N34 |
CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc2ccccc2c1 | 1775232 | [C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16nc(N)cc(N)n1.CC4C3=O.S46.N35 |
COc1ccccc1CCNC(=O)N1CC2CCC1C2 | 675138 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccccc17.N14CC2CCC1C2.C7C6.C34=O.CO5.N36 |
O=C(NCCc1cc(F)cc2c1OCOC2)Nc1nncs1 | 1829705 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1] | c17cc(F)cc2c1OCOC2.c16nncs1.O=C34.C5C7.N35.N46 |
CC(C(N)=O)N1CCN(Cc2cnc(-c3ccsc3)s2)CC1 | 1443494 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][P] | N14CCN5CC1.c16cnc7s1.CC4C(N)=O.c17ccsc1.C56 |
CC(C)NC(=O)NCc1ccc(COc2ccccc2)cc1 | 633213 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c19ccc%10cc1.c16ccccc1.CC7C.C34=O.N37.N48.C89.C5%10.O56 |
Cc1cccc(CCC(=O)C(C#N)c2ccccn2)c1 | 557290 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | C4CC(=O)C3C#N.Cc1cccc4c1.c13ccccn1 |
CCCN(C)C(=O)NCc1cc(OC)cc(OC)c1 | 697383 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18cc4cc5c1.CCC6.N26C.C23=O.N37.C78.O4C.O5C |
COc1cccc(CC(NC(C)=O)C(=O)N2CCC(C(N)=O)C2)c1 | 984170 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.C8C6C4=O.N14CCC7C1.C3(C)=O.C7(N)=O.CO5.N36 |
CCNc1ccc(S(=O)(=O)C2CCCC2)cc1 | 1248705 | [C][C][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c14ccc(S(=O)(=O)C2CCCC2)cc1.CC3.N34 |
Cc1cccnc1NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 | 373019 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=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] | c15ccc2c(=O)n(C)c(=O)n(C)c2n1.Cc1cccnc14.C35=O.N34 |
CCN(CC)C(=O)COC(=O)c1cccc(OC)c1O | 59262 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O] | c18cccc5c1O.C3(=O)C4.N367.C28=O.CC6.C7C.O24.O5C |
CCNC(=O)CN(C)C(=O)c1cc(N)c(F)cc1F | 567104 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c16cc(N)c(F)cc1F.C2(=O)C5.N35C.C36=O.CC4.N24 |
CCC=CCOC(=O)c1cnc(C2CCCO2)s1 | 1369086 | [C][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c15cnc7s1.C17CCCO1.CCC=6.C=6C4.C35=O.O34 |
COc1cc(C)ccc1C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C | 195248 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C] | c14cc(C)ccc16.c15[nH]c(C)c7c1C.C6(=O)C3.C25=O.C7(C)=O.CO4.O23 |
O=C(NCc1ccco1)c1cnn2c3c(cnc12)CCCC3 | 280175 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][C][=C][Branch1][Branch2][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch2] | c16cnn2c3c(cnc12)CCCC3.c17ccco1.O=C46.N45.C57 |
O=C(Cc1ccccc1Br)NCCc1cscn1 | 994582 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][=C][S][C][=N][Ring1][Branch1] | c15ccccc1Br.c14cscn1.O=C2C5.C3C4.N23 |
Cn1cnc2ccc(NC(=O)c3ccco3)cc2c1=O | 1470160 | [C][N][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O] | Cn1cnc2ccc5cc2c1=O.c16ccco1.C46=O.N45 |
CS(=O)(=O)N1CCc2sc(C(=O)Nc3ccccc3F)cc21 | 1930069 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=Ring1][#C][Ring2][Ring1][C] | N15CCc2sc7cc21.c16ccccc1F.CS5(=O)=O.C47=O.N46 |
Cc1ccccc1OCCSc1nc(N)c(C#N)cc1C#N | 826494 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N] | c15nc(N)c(C#N)cc1C#N.Cc1ccccc13.C2C4.O23.S45 |
COC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1 | 71825 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c17ccc(Cl)c(N)c1.C2(=O)C6.C4(=O)C5.C37=O.CO2.N46.O35 |
Cc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)o1 | 191880 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | c14c6cccc17.Cc1ccc5o1.C35=O.C6(C)C.C7(C)C.N34 |
O=C(CCn1cnnc1)N1CCC2(CCCN(C3CCCC3)C2=O)C1 | 1410386 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=C][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=O][C][Ring1][S] | N14CCC2(CCCN6C2=O)C1.O=C4CC5.n15cnnc1.C16CCCC1 |
Cc1noc2ncc(C(=O)N3CCN(C(C)C)CC3)cc12 | 944139 | [C][C][=N][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][Ring1][P] | Cc1noc2ncc6cc12.N14CCN5CC1.C46=O.C5(C)C |
CCc1nc(CNC(=O)c2cccc(OC)c2F)cs1 | 1915011 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=C][S][Ring2][Ring1][C] | c16cccc4c1F.c17nc8cs1.C36=O.CC7.C58.N35.O4C |
CC(C)N(CC(=O)c1ccccc1F)CC(F)(F)F | 576524 | [C][C][Branch1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc1F.C4C(F)(F)F.C3C5=O.CC2C.N234 |
COC(=O)c1cnc(C)n(CC(=O)Nc2nccs2)c1=O | 1055542 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][S][=O] | c16cnc(C)n7c1=O.c15nccs1.C7C4=O.C36=O.CO3.N45 |
COc1ccccc1CNC(=O)Cc1ccc(F)cc1 | 1762798 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(F)cc1.C2(=O)C6.CO3.C45.N24 |
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(N)=O | 1599868 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | c12ccc(Cl)cc1S4(=O)=O.C3C(N)=O.N34C.CO2 |
Cc1noc(C)c1CCC(=O)NC1CC1c1cccc(F)c1 | 1478814 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15cccc(F)c1.C4CC2=O.C13CC15.N23 |
COc1ccccc1N1CC(C(=O)N(CCO)CCO)CC1=O | 515096 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][C][Ring1][=C][=O] | c13ccccc17.N17CC6CC1=O.C26=O.N245.C4CO.C5CO.CO3 |
CC(C)c1nc(CCNC(=O)Cc2ccc(F)c(F)c2)cs1 | 1298189 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring2][Ring1][Ring1] | c17ccc(F)c(F)c1.c15nc6cs1.C3(=O)C7.CC5C.C6C4.N34 |
CNC(=O)Cn1cc(NCc2cccc(F)c2)cn1 | 494257 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][=C] | c17cccc(F)c1.n16cc5cn1.C3(=O)C6.CN3.N45.C47 |
CC(C)c1ccc(S(=O)(=O)N2CCCN(C(N)=O)CC2)cc1 | 1003634 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S4(=O)=O)cc1.N14CCCN3CC1.CC5C.C3(N)=O |
CCCC(C)CNc1cccc(S(C)(=O)=O)c1 | 493552 | [C][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c13cccc(S(C)(=O)=O)c1.CCCC(C)C2.N23 |
O=C(OCc1ccccn1)c1csc2c1CCCC2 | 819071 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15csc2c1CCCC2.c16ccccn1.O=C35.O34.C46 |
COCCSc1nnc(-c2ccccc2OC)n1C | 102984 | [C][O][C][C][S][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][C] | c16nnc7n1C.c17ccccc14.C3C5.CO3.S56.O4C |
CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2ncnc2N1 | 250476 | [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][N][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2cccnc2)n2ncnc2N1.c14cccnc1.N34 |
N#Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)nc1 | 729265 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.N#Cc1ccc5nc1.C46=O.N45 |
CC(C)c1csc2nnc(-c3cccc(N)c3)n12 | 797634 | [C][C][Branch1][C][C][C][=C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N] | c14csc2nnc5n12.c15cccc(N)c1.CC4C |
CCC(C)C(C)NC(=O)c1nc(C(C)C)ncc1N | 722123 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][N] | c14nc5ncc1N.CCC(C)C3C.C24=O.C5(C)C.N23 |
Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 | 74498 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15ccccc17.Cn1cnnc18.C4C2=O.C37=O.C16CC1.S48.N25.N36 |
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCCC1 | 38078 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c13ccc(C)cc1S5(=O)=O.N12CCCCC1.C4C2=O.N45C.CO3 |
O=C(NCCc1ccc(F)cc1)c1cc(-c2ccco2)no1 | 1751779 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccc(F)cc1.c15cc7no1.c17ccco1.O=C35.C4C6.N34 |
CC(C)OCc1cccc(CNC(=O)c2csnn2)c1 | 658379 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=C][Ring1][#C] | c18cccc9c1.c17csnn1.CC4C.C37=O.O45.C58.C69.N36 |
CC(NC(=O)Nc1cn[nH]c1)c1ccc2c(c1)OCCO2 | 584984 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16cn[nH]c1.CC57.C34=O.N35.N46 |
CCOc1ccccc1NC(=O)c1cc2ccccc2oc1=O | 8517 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c17cc2ccccc2oc1=O.c15ccccc16.C37=O.CC4.O45.N36 |
COCCCn1cnnc1S(=O)(=O)Cc1cccc(Cl)c1 | 1288075 | [C][O][C][C][C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n13cnnc1S(=O)(=O)C4.c14cccc(Cl)c1.C2CC3.CO2 |
O=C(Nc1ccc(OC(F)F)c2ncccc12)C1CCCO1 | 895403 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c15ccc4c2ncccc12.C16CCCO1.O4C(F)F.O=C36.N35 |
CC1CN(C(=O)c2sc3sccc3c2Cl)CCO1 | 1683030 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][S][C][=C][C][=Ring1][Branch1][C][=Ring1][Branch2][Cl][C][C][O][Ring1][P] | c15sc2sccc2c1Cl.CC1CN4CCO1.C45=O |
CNc1nnc(-c2ccc(Cl)c(S(N)(=O)=O)c2)s1 | 649417 | [C][N][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][S][Ring1][S] | c14ccc(Cl)c(S(N)(=O)=O)c1.c13nnc4s1.CN3 |
CC(NC(=O)c1nn(C)c2ccccc2c1=O)c1ccccc1 | 544570 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nn(C)c2ccccc2c1=O.c16ccccc1.CC46.C35=O.N34 |
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