SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(CC#N)N(C)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 | 1727761 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N] | c17ccc(Cl)c9c1.CC6CC#N.N36C.C34=O.C59=O.C18CC1.N47.N58 |
CN(CCC(F)(F)F)C(=O)C1CCC(C(N)=O)CC1 | 1570067 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | C14CCC5CC1.C3CC(F)(F)F.CN23.C24=O.C5(N)=O |
Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)no1 | 194188 | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | c16ccc7cc1.Cc1cc5no1.C4C3=O.C7(C)C.O45.N36 |
Cc1nccn1-c1ncc(NC(=O)Nc2ccc(F)c(Cl)c2)cn1 | 1901854 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring2][Ring1][C] | c16ccc(F)c(Cl)c1.c17ncc5cn1.Cc1nccn17.C34=O.N35.N46 |
CC(Cc1ccco1)NC(=O)c1cccc(S(C)(=O)=O)c1 | 449660 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(C)(=O)=O)c1.c15ccco1.CC3C5.C24=O.N23 |
Cc1n[nH]c(C)c1N1CCN(C(=O)CSc2nnnn2C)CC1 | 1670784 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][S] | Cc1n[nH]c(C)c15.N15CCN3CC1.c16nnnn1C.C3(=O)C4.S46 |
COc1cccc(CC(=O)NCC(O)c2ccc(SC)cc2)c1 | 1524892 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14cccc6c1.c17ccc8cc1.C6C3=O.C5C7O.CO4.N35.S8C |
N#CC(c1ccccc1)N1CCN(CC2(O)CCCCC2)CC1 | 1582738 | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.C15(O)CCCCC1.c16ccccc1.N#CC36.C45 |
CCOc1c(Cl)cc(C(=O)N2CCC2)cc1OC | 828752 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][O][C] | c15c6cc7cc1Cl.N13CCC1.C37=O.CC4.O45.O6C |
O=C(NC1CCC(O)CC1)c1ccc(-n2cnc3ccccc32)cc1 | 234378 | [O][=C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C] | n17cnc2ccccc21.C15CCC(O)CC1.c16ccc7cc1.O=C46.N45 |
O=C(CNC(=O)c1cc(F)cc(F)c1)NCc1ccccc1Cl | 779582 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16cc(F)cc(F)c1.c17ccccc1Cl.O=C2C4.C36=O.N34.N25.C57 |
O=C(c1ccco1)N1CCN(c2nc3cccnc3s2)CC1 | 864247 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2cccnc2s1.N14CCN5CC1.c16ccco1.O=C46 |
CCC(C)NC(=O)C(C)NCc1cc(F)c(F)c(F)c1 | 1116908 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c16cc(F)c(F)c(F)c1.C2(=O)C4C.CCC3C.N23.N45.C56 |
Cc1cccc(CCC(=O)NC2CCN(c3nccs3)CC2)c1 | 1526157 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.C16CCN5CC1.C7CC4=O.c15nccs1.N46 |
Cc1noc(COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)n1 | 566175 | [C][C][=N][O][C][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | c16nn7c(=O)c2ccccc12.Cc1noc8n1.C7C(C)C.C46=O.C58.O45 |
CCNc1nc2c(C(=O)OC)cc(OC)c(OC)c2s1 | 1253147 | [C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][S][Ring1][P] | c17nc2c8cc4c5c2s1.C38=O.CC6.N67.O3C.O4C.O5C |
CN(Cc1nc(C(F)(F)F)cs1)C(=O)Cc1ccc[nH]1 | 1908791 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c14nc5cs1.c16ccc[nH]1.C5(F)(F)F.C2(=O)C6.CN23.C34 |
COc1ccc(CNC(=O)c2cccc3nscc23)cc1 | 1170945 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c17cccc2nscc12.c15ccc8cc1.C47=O.CO5.C68.N46 |
Cc1noc(C)c1CN(C)C(=O)NC1CCSc2ccccc21 | 581413 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCSc2ccccc21.Cc1noc(C)c16.N35C.C34=O.C56 |
CCNC(=O)CNC(=O)c1cccc(Oc2cnccn2)c1 | 1184557 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c19cccc6c1.c15cnccn1.C3(=O)C8.C49=O.CC7.N37.N48.O56 |
CC(C)c1cc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)on1 | 1073615 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][O][N][=Ring2][Ring1][Ring2] | C15CC(=O)N6C1.c17cc8on1.C6C(F)(F)F.CC7C.C35=O.C48.N34 |
N#Cc1ccc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1 | 962794 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5cc1.C4C6(O)C(F)(F)F.c16ccccc1.C35=O.N34 |
OCCOc1ccccc1OCc1csc(C2CCCCC2)n1 | 1560766 | [O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O] | c15ccccc16.c17csc8n1.C18CCCCC1.OCC3.O35.O46.C47 |
COc1ccc(-c2nsc(C(=O)NCc3cccs3)c2N)cc1 | 1677272 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][N][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c19nsc7c1N.c18cccs1.C47=O.CO5.N46.C68 |
CCC(NC(=O)C(CC)N1CCCC1=O)c1nccs1 | 1702201 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=N][C][=C][S][Ring1][Branch1] | C2(=O)C4CC.N14CCCC1=O.c15nccs1.CCC35.N23 |
CCC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)C1 | 755424 | [C][C][C][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccc(S(=O)(=O)CC)cc1.C14CCCN3C1.CC4 |
Cc1csc(C(C#N)C(=O)c2ccc3c(c2)NC(=O)C(C)S3)n1 | 558277 | [C][C][=C][S][C][Branch2][Ring1][S][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | c14ccc2c(c1)NC(=O)C(C)S2.Cc1csc5n1.C5(C#N)C4=O |
N#Cc1ccc(-c2noc(COc3ccc(C(N)=O)cc3)n2)nc1 | 1380251 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc8nc1.c15ccc6cc1.c18noc7n1.C6(N)=O.C47.O45 |
CC(C)n1ncc2cc(NC(=O)C3CCCO3)cnc21 | 403846 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][N][=C][Ring1][=C][Ring1][P] | n17ncc2cc5cnc21.C16CCCO1.CC7C.C46=O.N45 |
CCCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 94650 | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cc1.CCCCC(CC)C2=O.N23 |
Cc1cccc(C)c1OCCC(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1571006 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.Cc1cccc(C)c15.C4CC3=O.O45.N36 |
CCOC(CC)C(=O)Nc1cc(C#N)ccc1Cl | 1729551 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl] | c15cc(C#N)ccc1Cl.C4(CC)C2=O.CC3.O34.N25 |
CC(C)(C)c1nnc(CNc2ccccc2-n2cccn2)o1 | 1288812 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][O][Ring2][Ring1][C] | c14ccccc17.c15nnc6o1.n17cccn1.CC5(C)C.C36.N34 |
COc1ccc(F)cc1NC(=O)NC(C)Cc1c(C)noc1C | 1425245 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccc(F)cc16.c17c(C)noc1C.C5(C)C7.C23=O.CO4.N26.N35 |
Cc1sc2ncnc(NCc3cccs3)c2c1C | 57226 | [C][C][S][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][C][=Ring1][S][C] | Cc1sc2ncnc5c2c1C.c16cccs1.N45.C46 |
O=C(CC1C=CCC1)NCC(=O)N1CCN(c2ccccc2)CC1 | 802593 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.c16ccccc1.C17C=CCC1.O=C3C7.C5C4=O.N35 |
O=C(NCCCS(=O)(=O)c1cccc(F)c1)C1CCCC1 | 1537436 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | C3CCS(=O)(=O)c1cccc(F)c1.C14CCCC1.O=C24.N23 |
CCNC(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21 | 172356 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C15CCCN1C1=NS(=O)(=O)c2ccccc21.C35=O.CC4.N34 |
Cc1oncc1NC(=O)Nc1cccc(N2CCNC2=O)c1 | 1924122 | [C][C][O][N][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.Cc1oncc15.N17CCNC1=O.C34=O.N35.N46 |
Cc1c(C(=O)Oc2cccc(Cl)c2)cnn1-c1ccncc1 | 1386267 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn16.c14cccc(Cl)c1.c16ccncc1.C35=O.O34 |
O=C(NCCCO)Nc1ccc(C(F)(F)F)cc1 | 548029 | [O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.C4CCO.C6(F)(F)F.O=C23.N24.N35 |
CCOCCNC(=O)Cn1c(C)c(C)sc1=O | 756806 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | n16c(C)c(C)sc1=O.C2(=O)C6.C4C5.CC3.O34.N25 |
Cn1cc(C(N)=O)cc1C(=O)OCCCc1nc2ccccc2s1 | 1272905 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.Cn1cc6cc15.C4CC7.C6(N)=O.C35=O.O34 |
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)OC(C)(C)C | 1904604 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18nc2n(n1)CCCC2N4.C4(=O)C7.C6(C)(C)C.C35=O.CC8.N57.O36 |
COc1ncccc1NC(c1cccs1)C1CC1 | 568042 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | c12ncccc14.c15cccs1.C356.C16CC1.CO2.N34 |
NC(=O)C1CCN(C(=O)Cn2ccc(N)n2)CC1 | 719835 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C][C][Ring1][#C] | C14CCN3CC1.n15ccc(N)n1.C3(=O)C5.NC4=O |
Nc1nc(NCc2ccccc2)nc(-c2cccc(O)c2)n1 | 916159 | [N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Nc1nc4nc6n1.c16cccc(O)c1.c15ccccc1.N34.C35 |
CCNC(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 | 385146 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S] | c17ccc(C#N)cc1.C16CCN4CC1.C36=O.C47=O.CC5.N35 |
Cc1noc(C2CCC3C(CCN3Cc3nccs3)O2)n1 | 1489371 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][C][C][Branch1][=C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][S][Ring1][Branch1][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C16CCC2C(CCN24)O1.Cc1noc6n1.c15nccs1.C45 |
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(F)cc1 | 1798642 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cc2n(n1)CCCN23.c15ccc(F)cc1.C34=O.N45 |
CC(=O)NC1CCN(c2c(C#N)cnc3ccc(Cl)cc23)CC1 | 1021920 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c15c(C#N)cnc2ccc(Cl)cc12.C16CCN5CC1.CC4=O.N46 |
Cc1n[nH]c(C)c1SCC(=O)Nc1ccc(Cl)cc1 | 286811 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1n[nH]c(C)c15.c14ccc(Cl)cc1.C3C2=O.S35.N24 |
O=C(CCn1ccc2ccccc2c1=O)N1CCCC1 | 1453279 | [O][=C][Branch2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][Ring1][Branch1] | n14ccc2ccccc2c1=O.O=C3CC4.N13CCCC1 |
Cn1cccc1C(=O)N1CCCCC1c1ccc(F)cc1 | 1151814 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N12CCCCC14.c14ccc(F)cc1.Cn1cccc13.C23=O |
CCc1nnc(COC(=O)c2cccnc2Nc2cccc(F)c2)o1 | 728224 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1] | c17cccnc15.c16cccc(F)c1.c18nnc9o1.C37=O.CC8.C49.O34.N56 |
O=C(NCC1OCCc2cn(CC3CCOCC3)nc21)c1ccco1 | 1490601 | [O][=C][Branch2][Ring1][O][N][C][C][O][C][C][C][=C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | C5C1OCCc2cn7nc21.C18CCOCC1.c16ccco1.O=C46.N45.C78 |
Cn1ccnc1SCc1nc(-c2cccs2)no1 | 607731 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | Cn1ccnc15.c14nc6no1.c16cccs1.S35.C34 |
CC(C)(CNC(=O)C1CC1c1ccc(F)cc1)c1ccncc1 | 1917740 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccncc1.CC5(C)C3.C14CC16.C24=O.N23 |
CC(NC(=O)NCCCN(C)c1ccccc1)c1ccncc1 | 638633 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1.c18ccncc1.C5CC6.CC48.C23=O.N67C.N24.N35 |
CC(C)CCN1C(=O)C(=O)c2cccc(Cl)c21 | 512471 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][N] | CC(C)CCN1C(=O)C(=O)c2cccc(Cl)c21 |
COc1cccc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)oc12 | 1229998 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c16cccc2cc8oc12.c17cnn9c1.C1%10CCCO1.C58=O.CO6.N57.C9%10 |
O=C(Nc1ccc(F)c(F)c1)c1cc2n(n1)CCCO2 | 1394472 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c15cc2n(n1)CCCO2.c14ccc(F)c(F)c1.O=C35.N34 |
Cc1cc(Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)no1 | 941160 | [C][C][=C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | n15c(=O)oc2cc(S4(=O)=O)ccc21.Cc1cc6no1.N4(C)C.C56 |
Cn1c(C(F)(F)F)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O | 1498433 | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | c15ccc2c(c1)OCO2.Cn1c7nn6c1=O.C7(F)(F)F.C6C4=O.N45 |
Nc1ccc2c(c1)OCCN2C(=O)c1ccccn1 | 974584 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | Nc1ccc2c(c1)OCCN23.c14ccccn1.C34=O |
Cc1cc(CC(=O)Nc2ccccc2Sc2c(C)n[nH]c2C)on1 | 756008 | [C][C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][O][N][=Ring2][Ring1][#Branch1] | c14ccccc16.c17c(C)n[nH]c1C.Cc1cc5on1.C5C3=O.N34.S67 |
COc1ccc(-n2nc3ccc(NC(=O)c4cccnc4)cc3n2)cc1 | 109044 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Ring1][#C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | n19nc2ccc7cc2n1.c16ccc9cc1.c18cccnc1.C58=O.CO6.N57 |
Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C | 1770253 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2][C] | c16nnc(C)c(=O)n1N.Cc1cccc5c1C.C3(=O)C4.N35.S46 |
CCc1onc(C)c1NC(=O)N(C)CCOc1cccc(Cl)c1 | 1327677 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c18onc(C)c17.c15cccc(Cl)c1.C23=O.N36C.C6C4.CC8.N27.O45 |
CC(=O)Nc1ccc(CC(=O)Nc2nccs2)cc1 | 178797 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c15nccs1.C7C4=O.CC3=O.N36.N45 |
CC(C)CC1CCCCCN1C(=O)c1ccc(CNC(N)=O)cc1 | 1146232 | [C][C][Branch1][C][C][C][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O] | C16CCCCCN12.c15ccc7cc1.CC(C)C6.C25=O.C3(N)=O.C47.N34 |
O=C(c1c[nH]c(=O)cn1)N1CCN(c2nc3ccccc3s2)CC1 | 1038379 | [O][=C][Branch1][N][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2s1.c16c[nH]c(=O)cn1.N14CCN5CC1.O=C46 |
COc1cc(CN2C(C)COCC2C)ccc1OC(C)C | 1745362 | [C][O][C][=C][C][Branch1][=C][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][C][Branch1][C][C][C] | c14cc7ccc15.N16C(C)COCC1C.C3(C)C.CO4.C67.O35 |
O=C(NCc1ccsc1)c1ccc(Cn2cnnn2)cc1 | 1569666 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][N] | c15ccc8cc1.c17ccsc1.n16cnnn1.O=C35.N34.C47.C68 |
COc1ccccc1S(=O)(=O)Cc1cccc(F)c1 | 888049 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c12ccccc1S(=O)(=O)C3.c13cccc(F)c1.CO2 |
COc1ccc(CNC(=O)c2cc3cnc4[nH]ccc4c3n2C)cc1 | 1174749 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][Ring2][Ring1][#Branch1] | c18cc2cnc3[nH]ccc3c2n1C.c16ccc9cc1.C58=O.CO6.C79.N57 |
O=C(Nc1ccncc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 | 374422 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | C16CCN4CC1.c17cccc(Cl)c1.c15ccncc1.O=C36.C47=O.N35 |
COc1ccccc1CCc1nc(C)c(CCO)s1 | 555407 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][O][S][Ring1][=Branch2] | c12ccccc15.c13nc(C)c4s1.C5C3.C4CO.CO2 |
CCNC(=O)CNc1cccc(NC(=O)CC)c1C | 898251 | [C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Ring1][O][C] | c16cccc7c1C.C2(=O)C5.C3(=O)CC.CC4.N24.N56.N37 |
O=C(NCC1CC12CCc1ccccc12)c1n[nH]c(=O)c2ccccc12 | 1304372 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | C16CC12CCc1ccccc12.c15n[nH]c(=O)c2ccccc12.O=C35.N34.C46 |
COc1cccc2sc(NC(=O)Cn3ccccc3=O)nc12 | 382693 | [C][O][C][=C][C][=C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2sc6nc12.n17ccccc1=O.C4(=O)C7.CO5.N46 |
O=C(OCc1noc(-c2ccc(F)cc2)n1)c1scnc1C1CC1 | 1355766 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c18ccc(F)cc1.c16noc8n1.c15scnc17.O=C35.C17CC1.O34.C46 |
O=C(COc1ncnc2ccccc12)NCCCc1ccccc1 | 70605 | [O][=C][Branch1][P][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncnc2ccccc12.c17ccccc1.O=C3C4.C6CC7.O45.N36 |
COC(=O)c1ccc(OC)cc1NCc1ccc[nH]1 | 1263443 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][C][=C][C][=C][NH1][Ring1][Branch1] | c16ccc3cc15.c17ccc[nH]1.C26=O.CO2.O3C.N45.C47 |
COc1ccc(CCNS(N)(=O)=O)cc1OC | 1061612 | [C][O][C][=C][C][=C][Branch1][N][C][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][O][C] | c12ccc5cc13.N4S(N)(=O)=O.C5C4.CO2.O3C |
Cc1cc(NC(=O)C(C)S(=O)(=O)c2ccccc2Cl)on1 | 1197730 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring2][Ring1][Ring2] | C3(=O)C(C)S(=O)(=O)c1ccccc1Cl.Cc1cc4on1.N34 |
COC(=O)C(C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C | 1647329 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C] | S4(=O)(=O)c1c(C)c(C)cc(C)c1C.C2(=O)C3C.CO2.N34 |
NC(=O)N1CCCC(C(=O)NCc2ccnc(-n3cccn3)c2)C1 | 379245 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1] | N14CCCC7C1.c18ccnc9c1.n19cccn1.NC4=O.C57=O.N56.C68 |
COc1ccccc1CN1CCN(C(=O)c2ccco2)CC1 | 1795734 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c14ccccc17.N15CCN3CC1.c16ccco1.C36=O.CO4.C57 |
CCOC(=O)C(C)NC(=O)c1ccc(N)cc1N | 684102 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N] | c16ccc(N)cc1N.C2(=O)C5C.C36=O.CC4.O24.N35 |
CCOCC(=O)Nc1cccc(Cl)c1-n1cccn1 | 960070 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15cccc(Cl)c16.n16cccn1.C4C2=O.CC3.O34.N25 |
CCCNC(=O)CCC(=O)c1ccc(OC)c(Cl)c1 | 709106 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c15ccc3c(Cl)c1.C2(=O)CCC5=O.CCC4.N24.O3C |
CCn1c(SC(C)C(=O)NC2CC2)nnc1-c1ccco1 | 177109 | [C][C][N][C][Branch1][S][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | n16c7nnc18.C4(C)C3=O.c18ccco1.C15CC1.CC6.S47.N35 |
CC1CC1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1 | 1772919 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c18nc5nc(N)n1.c16ccccc1.CC1CC17.C37=O.O34.C48.N56 |
Clc1ccc(NCCN2CCOCC2)c(Cl)c1 | 322548 | [Cl][C][=C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S] | Clc1ccc5c(Cl)c1.N14CCOCC1.C3C4.N35 |
CC(CCSc1ccccc1)Sc1nnc(N)n1C | 1462072 | [C][C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C] | c14nnc(N)n1C.c15ccccc1.CC2CC3.S35.S24 |
CC(OCC(F)(F)F)C(=O)Nc1nc(C(C)(C)C)cs1 | 1559777 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2] | c15nc6cs1.CC3C2=O.C4C(F)(F)F.C6(C)(C)C.O34.N25 |
Cc1ccc(N2CCC3(CC2)Cc2ccccc2CN(C)C3=O)nn1 | 1499244 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=C][=O][N][=N][Ring2][Ring1][Branch2] | N14CCC2(CC1)Cc1ccccc1CN(C)C2=O.Cc1ccc4nn1 |
Cc1ccc(NC(=O)N(C)C)c(C(=O)NC(C)C(C)C)c1 | 1064526 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c7c1.C5(C)C(C)C.C23=O.N3(C)C.C47=O.N26.N45 |
CC(NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C1CCCO1 | 395269 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][C][C][O][Ring1][Branch1] | n15c(=O)[nH]c(=O)c2ccccc21.C3(=O)CC5.C16CCCO1.CC46.N34 |
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