SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc(NCC(=O)NCc2cccs2)ccc1Cl | 408729 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][P][Cl] | c18cc7ccc1Cl.c19cccs1.C5C4=O.C38=O.CO3.N57.N46.C69 |
O=C(Cc1cccs1)Nc1ccc(-c2cn3cccnc3n2)cc1 | 102644 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c17cn2cccnc2n1.c15ccc7cc1.c16cccs1.O=C4C6.N45 |
CSc1ccccc1NC(=O)CSc1nnc(C)n1N | 168295 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N] | c16ccccc14.c15nnc(C)n1N.C2(=O)C3.CS6.N24.S35 |
NC(=O)c1ccc(Cl)cc1OCC(=O)NCc1ccco1 | 803042 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(Cl)cc14.c17ccco1.C3C2=O.NC6=O.O34.N25.C57 |
Cn1cccc1C1CCCCCN1C(=O)CCn1ccccc1=O | 1096415 | [C][N][C][=C][C][=C][Ring1][Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | C14CCCCCN12.n13ccccc1=O.Cn1cccc14.C2(=O)CC3 |
CC(C)CC(NC(=O)Cc1noc2ccccc12)C(=O)N(C)C | 534403 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16noc2ccccc12.CC(C)CC5C4=O.C3(=O)C6.N4(C)C.N35 |
Cn1ncc2c(NC3CCC(OCC(F)(F)F)CC3)ncnc21 | 731484 | [C][N][N][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c6ncnc21.C17CCC5CC1.C4C(F)(F)F.N67.O45 |
CC(=O)OC(C)(C)C(=O)Nc1cnn(C2CCOC2)c1 | 1502908 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][=Ring1][#Branch2] | C5(C)(C)C4=O.c16cnn7c1.C17CCOC1.CC3=O.O35.N46 |
CCOc1ccc(F)c(C(=O)Nc2ncc(C(C)=O)s2)c1F | 1354490 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][Branch2][=C][Ring2][Ring1][C][F] | c15ccc(F)c8c1F.c16ncc7s1.C38=O.C7(C)=O.CC4.O45.N36 |
COc1ccccc1CNC(=O)C(C)N1C(=O)CCn2nc(C)cc21 | 1792023 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)C(C)N1C(=O)CCn2nc(C)cc21.c14ccccc16.CO4.C56.N35 |
O=C(NCCNC(=O)C1CCCO1)c1cc2ccccc2[nH]1 | 258161 | [O][=C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c18cc2ccccc2[nH]1.C17CCCO1.O=C38.C5C6.C47=O.N35.N46 |
CN(Cc1cccc(C#N)c1)C(=O)c1coc(-c2ccccc2)n1 | 1178951 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16cccc(C#N)c1.c15coc7n1.c17ccccc1.CN34.C35=O.C46 |
CCOCCOC(=O)Cn1c(C)ccc(C#N)c1=O | 1646741 | [C][C][O][C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][=O] | n16c(C)ccc(C#N)c1=O.C2(=O)C6.C4C5.CC3.O34.O25 |
CC(=O)c1cccc(NC(C)C(=O)NCc2cccs2)c1 | 1198613 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.C4(C)C3=O.c18cccs1.CC7=O.N46.N35.C58 |
CCC(C)C(=O)NCC(=O)Nc1ccc(N(C)C)cn1 | 693932 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2] | c15ccc6cn1.CCC(C)C2=O.C4C3=O.N6(C)C.N24.N35 |
CCOC(CC)C(=O)Nc1ccc(N2CCNC2=O)cc1 | 780270 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.C5(CC)C3=O.N17CCNC1=O.CC4.O45.N36 |
Cc1cc(C)c2oc(=O)cc(CNC(=O)c3ccco3)c2c1 | 551396 | [C][C][=C][C][Branch1][C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c2oc(=O)cc7c2c1.c16ccco1.C46=O.C57.N45 |
Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1 | 23189 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | c16ccc(S(N)(=O)=O)cc1.Cc1ccc5o1.C35=O.N34.C46 |
COCc1csc(NC(=O)c2cccnc2OCC(F)F)n1 | 1354375 | [C][O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | c18cccnc16.c19csc7n1.C5C(F)F.C38=O.CO4.C49.N37.O56 |
C=CCc1ccc(OS(=O)(=O)c2cccs2)c(OC)c1 | 790812 | [C][=C][C][C][=C][C][=C][Branch1][S][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | O3S(=O)(=O)c1cccs1.c15ccc3c4c1.C=CC5.O4C |
CN(C1CC1)S(=O)(=O)c1ccc2ccccc2c1 | 619958 | [C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc2ccccc2c1.CN34.C14CC1 |
Cc1cnccc1-n1nc(C(C)C)nc1C1CCCO1 | 880614 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][C][C][C][O][Ring1][Branch1] | Cc1cnccc13.n13nc2nc14.C14CCCO1.C2(C)C |
O=C(CCNC(=O)c1cc2ccoc2s1)NC1CCCCC1 | 1168491 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cc2ccoc2s1.C16CCCCC1.O=C3CC5.C47=O.N45.N36 |
Cc1noc(C)c1C(C)C(=O)NCC1(c2ccc(F)cc2)CC1 | 931083 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | Cc1noc(C)c16.c17ccc(F)cc1.C6(C)C3=O.C157CC1.N34.C45 |
Cc1cc(NC(=O)c2cnccn2)n(Cc2ccccc2)n1 | 249819 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc4n6n1.c15cnccn1.c17ccccc1.C35=O.N34.C67 |
CC(C)OCc1cccc(CNC(=O)C2CC=CCC2)c1 | 535133 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][S] | c18cccc9c1.C17CC=CCC1.CC4C.C37=O.O45.C58.C69.N36 |
Cc1cc(C)c(C(=O)N2CC(=O)N(c3ccccc3C)C(C)C2)[nH]1 | 218418 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][Ring1][#C][NH1][Ring2][Ring1][#Branch1] | N14CC(=O)N6C(C)C1.Cc1cc(C)c5[nH]1.c16ccccc1C.C45=O |
Cc1cnc(C(=O)OCC(=O)NC2CCCCC2C)cn1 | 80670 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cnc7cn1.C16CCCCC1C.C5C4=O.C37=O.O35.N46 |
O=C(CCn1ccccc1=O)NC1CCCC1Cc1ccccc1 | 1183590 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14ccccc1=O.C13CCCC15.c16ccccc1.O=C2CC4.N23.C56 |
CCN(CC(F)(F)F)C(=O)COc1ccccc1N | 575681 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc1N.C6C(F)(F)F.C2(=O)C3.N256.CC5.O34 |
COCCNC(=O)CCC(=O)c1cccc(N)c1 | 703674 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | C2(=O)CCC5=O.c15cccc(N)c1.C3C4.CO3.N24 |
CNC(=O)c1cc(C)ccc1NC(=O)CCC1CC1 | 1184385 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1] | c15cc(C)ccc14.C3(=O)CC6.C25=O.C16CC1.CN2.N34 |
CCn1c2ccccc2n2c(=O)n(CC(=O)N3CCC(C)CC3)nc12 | 1025483 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][Ring1][S] | n15c2ccccc2n2c(=O)n6nc12.N14CCC(C)CC1.C6C4=O.CC5 |
O=C1C(Nc2c(F)cccc2F)CCN1C1CC1 | 1288448 | [O][=C][C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][N][Ring1][=C][C][C][C][Ring1][Ring1] | c13c(F)cccc1F.O=C1C4CCN15.C15CC1.N34 |
Cc1cc(-c2cccc3ccnn23)ccc1NC(=O)c1cccnc1 | 1009166 | [C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccc2ccnn12.Cc1cc7ccc15.c16cccnc1.C46=O.N45 |
CC(C)c1nc2ccc(NC(=O)c3ccc(F)nc3)cc2s1 | 1070840 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c17nc2ccc5cc2s1.c16ccc(F)nc1.CC7C.C46=O.N45 |
Cc1nc(C(NC(=O)c2ccccc2C)c2ccccc2F)no1 | 996596 | [C][C][=N][C][Branch2][Ring1][O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][#Branch1] | c15ccccc1C.c17ccccc1F.Cc1nc6no1.C467.C35=O.N34 |
COc1ccc(C(NC(=O)c2ccco2)C(F)(F)F)cc1 | 1557500 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.C57C(F)(F)F.c16ccco1.C36=O.CO4.N35 |
O=C(COCCc1ccccc1)Nc1cccc(-c2cn[nH]c2)c1 | 1389062 | [O][=C][Branch1][=N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O] | c16cccc8c1.c17ccccc1.c18cn[nH]c1.O=C3C4.C5C7.O45.N36 |
CCC(C)NC(=O)c1ccc(CNC(=O)c2ccc(C)s2)cc1 | 661683 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | c18ccc9cc1.c17ccc(C)s1.CCC5C.C38=O.C47=O.N35.C69.N46 |
CC(=O)Nc1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1 | 39955 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n18c(C)nc2ccccc21.c17ccc6cc1.C5C(O)C8.CC4=O.N47.O56 |
CC(C)Oc1ccc2c(C(=O)N3CCCCC3)cc(=O)oc2c1 | 561932 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2c7cc(=O)oc2c1.N14CCCCC1.CC5C.C47=O.O56 |
O=C(NCc1cscn1)C1CC1c1cccc(Cl)c1 | 719035 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c15cscn1.C14CC16.O=C24.N23.C35 |
Cc1cc(F)ccc1CN(C)C(CCO)c1ccccc1 | 1443648 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(F)ccc14.c15ccccc1.C35CCO.N23C.C24 |
COC(=O)C(CNC(=O)C(C)(C)C)Oc1ccc(F)cc1 | 1388538 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C2(=O)C4C6.C3(=O)C(C)(C)C.CO2.N36.O45 |
CCOC(=O)c1ccsc1NC(=O)CN1CCOCC1C1CC1 | 1374417 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N15CCOCC18.c17ccsc16.C3(=O)C5.C27=O.C18CC1.CC4.O24.N36 |
O=C(Cn1c(=O)cnc2ccccc21)N1CCC2(CCO2)CC1 | 1471781 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2] | n14c(=O)cnc2ccccc21.N13CCC2(CCO2)CC1.O=C3C4 |
CCC(=O)N1CCN(c2ncnc3sccc23)CC1 | 652060 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c15ncnc2sccc12.N14CCN5CC1.CCC4=O |
COC(=O)c1cnc(N)nc1-c1cccc(OC)c1 | 506892 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c14cnc(N)nc15.c15cccc3c1.C24=O.CO2.O3C |
Cc1noc(COc2cccc(C(F)(F)F)c2)n1 | 1194648 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P] | c14cccc6c1.Cc1noc5n1.C6(F)(F)F.C35.O34 |
C=CCN(Cc1ccc(F)cc1)C(=O)CCNC(C)=O | 756126 | [C][=C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=O] | c17ccc(F)cc1.C2(=O)CC6.C=CC4.N245.C3(C)=O.C57.N36 |
COc1ccccc1OCC(=O)Nc1nnc(SC)s1 | 1775026 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][S][C][S][Ring1][#Branch1] | c14ccccc15.c16nnc7s1.C3C2=O.CO4.O35.N26.S7C |
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2)C1 | 1866325 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c15ccccc1.N14CC6C1.CS4(=O)=O.C36=O.N35 |
CC(=O)NC(C)c1nc2ccccc2n1Cc1ccc(C)cc1 | 38315 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16nc2ccccc2n15.c17ccc(C)cc1.CC3=O.C46C.N34.C57 |
COc1cc(OC)cc(C(=O)NCC(C)(O)c2ccc(F)cc2)c1 | 536738 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c14cc5cc7c1.c18ccc(F)cc1.C6C8(C)O.C37=O.CO4.O5C.N36 |
Cc1ccc(S(=O)(=O)CCC(=O)N2CCCC(O)(CO)C2)cc1 | 1009098 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.N13CCCC4(O)C1.C4O |
Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)s1 | 621966 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][S][Ring2][Ring1][C] | C15CCN4CC1.Cc1ccc6s1.S4(C)(=O)=O.C36=O.N35 |
COc1cc(NC(=O)Nc2cc(C)ns2)cc(OC)c1OC | 1650494 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c15cc9cc6c17.c18cc(C)ns1.C34=O.CO5.N39.N48.O6C.O7C |
Cc1ccc(C(=O)Nc2ccc(-c3nncn3C)cc2)s1 | 1894313 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c15ccc7cc1.Cc1ccc6s1.c17nncn1C.C46=O.N45 |
COc1ccnc(NC(=O)CCOCC(C)C)c1 | 1736918 | [C][O][C][=C][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][C][C][=C][Ring1][S] | c15ccnc6c1.C2(=O)CC3.C4C(C)C.CO5.N26.O34 |
CCn1c(NC(=O)c2cccc(OC)c2F)c(NC)c(O)nc1=O | 1391575 | [C][C][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=C][Branch1][Ring1][N][C][C][Branch1][C][O][=N][C][Ring2][Ring1][Branch1][=O] | n18c5c6c(O)nc1=O.c17cccc4c1F.C37=O.CC8.N35.O4C.N6C |
COc1ccccc1OCc1nc(C(C)C)c(CC#N)s1 | 1242938 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][Ring2][C][C][#N][S][Ring1][O] | c13ccccc14.c15nc6c7s1.C6(C)C.C7C#N.CO3.O24.C25 |
Cn1cc(-c2ccccc2NC(=O)Nc2ccccc2)cn1 | 1589940 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c17ccccc15.Cn1cc7cn1.c16ccccc1.C34=O.N35.N46 |
Nc1ccc(NC(=O)CCOc2ccccc2)c(Cl)c1 | 1797387 | [N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Nc1ccc6c(Cl)c1.c15ccccc1.C3(=O)CC4.N36.O45 |
COc1ccc(CN2CCCCC2=O)cc1Br | 702308 | [C][O][C][=C][C][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][Br] | c13ccc5cc1Br.N14CCCCC1=O.CO3.C45 |
CNC(=O)NCC(=O)NC(c1cccc(F)c1)C1CCCC1 | 1377688 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c18cccc(F)c1.C17CCCC1.C5C4=O.C23=O.C678.CN2.N35.N46 |
Cc1cc(CC2COCC2Nc2nc3c(s2)c(C)nn3C)on1 | 1508168 | [C][C][C][=C][Branch2][Ring1][N][C][C][C][O][C][C][Ring1][Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][O][N][=Ring2][Ring1][=Branch1] | c14nc2c(s1)c(C)nn2C.Cc1cc6on1.C17COCC15.C67.N45 |
COCc1cccc(C(=O)N2CCCC(CNC(=O)C(C)C)C2)c1 | 938372 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | c19cccc7c1.N13CCCC8C1.C4(=O)C(C)C.C37=O.CO5.C59.C68.N46 |
CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2ccccc12 | 61405 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c17c6sc2ccccc12.c18ccoc1C.C37=O.C48=O.CC5.O35.N46 |
O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1 | 329016 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.N14CCOCC1.c16ccccc1.O=C25.C3C4.N23 |
O=C(NCc1nnc2n1CCCCC2)N(Cc1ccco1)C1CC1 | 1827304 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] | c18nnc2n1CCCCC2.c19ccco1.O=C34.N467.C17CC1.N35.C58.C69 |
CC(Cn1cccn1)NS(=O)(=O)c1cc(N)cs1 | 572269 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][S][Ring1][=Branch1] | S3(=O)(=O)c1cc(N)cs1.n14cccn1.CC2C4.N23 |
CC(C)CS(=O)(=O)NCC(C)(O)c1ccco1 | 1080637 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | CC(C)CS3(=O)=O.C2C4(C)O.c14ccco1.N23 |
CCCOCc1ccccc1CNC(=O)N1CCOC(C)(C)C1 | 1721049 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CCOC(C)(C)C1.c17ccccc18.CCC4.C23=O.O45.C57.C68.N26 |
NS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCOCC3)o2)cc1 | 549755 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc6cc1.c16ccc5o1.N14CCOCC1.C45=O |
CCCCn1nc(-c2ccc(F)cc2)cc(CO)c1=O | 1244150 | [C][C][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][O][C][Ring1][#C][=O] | n13nc5cc4c1=O.c15ccc(F)cc1.CCCC3.C4O |
CN(C)S(=O)(=O)c1cc(Cl)c(O)cc1Cl | 1241808 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl] | S2(=O)(=O)c1cc(Cl)c(O)cc1Cl.CN2C |
O=C(Nc1cccnc1)C1CC2OCCC2N(Cc2ccoc2)C1 | 1496595 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][#C] | C16CC2OCCC2N4C1.c15cccnc1.c17ccoc1.O=C36.N35.C47 |
Nc1cccc(C(=O)OCCOc2ccccc2)c1 | 560336 | [N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc7c1.c16ccccc1.C37=O.C4C5.O34.O56 |
N#Cc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1 | 244266 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)OCO2.N#Cc1ccc6cc1.C46=O.C5C7.N45 |
CN(Cc1ccc(Cl)cc1Cl)C(=O)CCCO | 788143 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][C][O] | c14ccc(Cl)cc1Cl.C2(=O)CCCO.CN23.C34 |
Cc1cc(OCCC(=O)N2CCNCC2)cc(C)c1Cl | 1631630 | [C][C][=C][C][Branch1][S][O][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1cc5cc(C)c1Cl.N13CCNCC1.C4CC3=O.O45 |
CC(C)c1cnc(NC(=O)c2cccc(OCC(F)F)n2)s1 | 1355228 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][S][Ring2][Ring1][Ring1] | c17cccc5n1.c18cnc6s1.C4C(F)F.CC8C.C37=O.N36.O45 |
CCOCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 | 1777975 | [C][C][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][N] | c17cc(=O)n2cc(Br)ccc2n1.C5C3=O.CC4.O45.O36.C67 |
CC1CN(C(C)C(=O)Nc2ccc(C#N)cc2)CC(C)O1 | 1788706 | [C][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CC(C)O1.c15ccc(C#N)cc1.C4(C)C3=O.N35 |
COc1ccc(CCC(=O)NCc2cn3cccc(C)c3n2)cc1 | 66246 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17cn2cccc(C)c2n1.c15ccc8cc1.C8CC4=O.CO5.N46.C67 |
COc1ccc(NC(=O)c2cnoc2C)c(OC)c1 | 1763232 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc6c5c1.c17cnoc1C.C37=O.CO4.N36.O5C |
CCN(Cc1ccco1)C(=O)c1cnc2n(c1=O)CCS2 | 608713 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1] | c16cnc2n(c1=O)CCS2.c17ccco1.N345.C36=O.CC4.C57 |
Cc1cc(=O)oc2cc(OCC(=O)NCC(C)C)ccc12 | 32772 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | Cc1cc(=O)oc2cc5ccc12.C4C3=O.C6C(C)C.O45.N36 |
Cn1nc(C(=O)Nc2nc(C(C)(C)C)cs2)c2ccccc2c1=O | 79294 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1nc5c2ccccc2c1=O.c14nc6cs1.C6(C)(C)C.C35=O.N34 |
COc1ccccc1CC(=O)NCc1cccc(Cl)c1 | 1768908 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13ccccc15.c16cccc(Cl)c1.C5C2=O.CO3.N24.C46 |
CCN(CC)C(=O)c1cnc(COc2ccccc2)nc1N | 1138027 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N] | c18cnc9nc1N.c15ccccc1.N367.C38=O.CC6.C7C.C49.O45 |
COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(F)cc1 | 1597366 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][=N][C][=N][NH1][Ring1][Branch1][=C][Ring1][=N][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccc8c15.c19ccc(F)cc1.c17ncn[nH]1.CO4.C68.N67.O35.C39 |
Cc1ccc(O)c(NCc2c[nH]c3ccccc23)c1 | 1261741 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][S][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16c[nH]c2ccccc12.Cc1ccc(O)c5c1.N45.C46 |
COc1ccccc1NC(=O)CSc1nncn1N | 19069 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N] | c13ccccc15.c16nncn1N.C2(=O)C4.CO3.N25.S46 |
CC(=O)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | 330275 | [C][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P] | c15ncc6cc1Cl.C14CCN5CC1.C6(F)(F)F.CC3=O.O34 |
Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1cc(C)on1)O2 | 545979 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][O][Ring2][Ring1][C] | Cc1ccc2c(c1)NC(=O)C5O2.c14cc(C)on1.C5C3=O.N34 |
Cn1cccc1C(O)CNC(=O)CCCc1ccccc1 | 1144789 | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1cccc14.C2(=O)CCC5.c15ccccc1.C4(O)C3.N23 |
CCOC(=O)c1nn(-c2ccc(F)cc2)c(O)c1C(C)C | 896838 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][=N][C][Branch1][C][C][C] | c15nn7c(O)c16.c17ccc(F)cc1.C35=O.C6(C)C.CC4.O34 |
O=C(NCCCN1CCOCC1)c1n[nH]cc1Cl | 292610 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][Cl] | N14CCOCC1.c15n[nH]cc1Cl.C3CC4.O=C25.N23 |
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