SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1Cl | 1786635 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc2c(cnn26)cc15.c17ccccc1Cl.C6(C)C.C35=O.N34.C47 |
COc1ccccc1CNC(=O)c1nnc2ccccc2n1 | 616941 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16nnc2ccccc2n1.c14ccccc17.C36=O.CO4.C57.N35 |
NS(=O)(=O)c1cnc(NCC2COc3ccccc3O2)s1 | 888876 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][Ring1][P] | C16COc2ccccc2O1.NS(=O)(=O)c1cnc5s1.N45.C46 |
CCN(C(=O)NCc1cnn(C)c1)C(C)c1cccc(OC)c1 | 750758 | [C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c19cccc4c1.c18cnn(C)c1.N257.C23=O.C79C.CC5.N36.C68.O4C |
O=C(OCc1ccc(OC(F)F)cc1)c1cscn1 | 1157532 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][S][C][=N][Ring1][Branch1] | c16ccc4cc1.c15cscn1.O4C(F)F.O=C25.O23.C36 |
Cc1noc(CCNS(=O)(=O)N2CCCC2c2ccco2)n1 | 1272651 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | N3S(=O)(=O)N1CCCC15.Cc1noc4n1.c15ccco1.C4C3 |
O=C(NCc1cccs1)NC1C2CCOC2C12CCCC2 | 1464192 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1] | C16C2CCOC2C12CCCC2.c17cccs1.O=C34.N35.C57.N46 |
COC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C | 637471 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14cnc2c1c(=O)n(C)c(=O)n2C.C3(=O)CCC4.CO3 |
CC1CNC(c2ccccc2)CN1C(=O)c1ccco1 | 848174 | [C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | CC1CNC5CN13.c15ccccc1.c14ccco1.C34=O |
COc1ccc(NC(=O)CNc2c(C)cccc2C)cc1 | 1624590 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17c(C)cccc1C.c14ccc6cc1.C3(=O)C5.CO4.N36.N57 |
COC(=O)C(NC(=O)Cc1ccccc1C)C(C)C | 459255 | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)C.c15ccccc1C.C3(=O)C5.CO2.N34 |
COc1ccc(C)cc1CCNc1cn[nH]c(=O)c1Cl | 812280 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Cl] | c12ccc(C)cc15.c14cn[nH]c(=O)c1Cl.C5C3.CO2.N34 |
c1ccc(C(NCc2nnnn2-c2ccccc2)c2ccccc2)cc1 | 781935 | [C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c1ccc6cc1.c15nnnn18.c18ccccc1.c17ccccc1.C367.N34.C45 |
N#Cc1cccc(COC(=O)c2ccccc2-n2cnnn2)c1 | 1602527 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.c15ccccc17.n17cnnn1.C35=O.C46.O34 |
COCCOc1ccc(CNc2cc(N)nc(C)n2)cc1 | 1417073 | [C][O][C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=C][C][Branch1][C][N][=N][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][S] | c17cc(N)nc(C)n1.c15ccc8cc1.C3C4.CO3.O45.C68.N67 |
O=C(NC1(c2cccc(F)c2)CCCC1)c1cnsc1 | 222657 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][C][=N][S][C][=Ring1][Branch1] | c16cccc(F)c1.C146CCCC1.c15cnsc1.O=C35.N34 |
CCOC(=O)CNC(=O)N1c2ccccc2CC1C | 252160 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | N15c2ccccc2CC1C.C3(=O)C7.C45=O.CC6.O36.N47 |
NC(=O)CCCNC(=O)C1CN(Cc2ccccc2)CCO1 | 1180664 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | C16CN5CCO1.NC(=O)CCC4.c17ccccc1.C36=O.N34.C57 |
CCn1nc(-c2ccc(OC)cc2OC)cc(N)c1=O | 1581061 | [C][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][C][N][C][Ring1][P][=O] | n15nc6cc(N)c1=O.c16ccc3cc14.CC5.O3C.O4C |
O=C(NCc1ccc2ccccc2c1)Nc1nncs1 | 677817 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | c17ccc2ccccc2c1.c16nncs1.O=C34.N35.C57.N46 |
CNC(=O)c1cnc2n1CCN(CC(=O)N(C)C)C2 | 1929156 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N] | c16cnc2n1CCN5C2.C5C4=O.C36=O.N4(C)C.CN3 |
Cc1ccc(-c2nc(NC(=O)C3CCCO3)sc2C)cc1C | 288700 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.c17nc5sc1C.C16CCCO1.C46=O.N45 |
COc1ccc(C(C)NC2CCCCNC2=O)c(Br)c1 | 1538543 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][C][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][Branch1][C][Br][=C][Ring2][Ring1][C] | c13ccc6c(Br)c1.C15CCCCNC1=O.C46C.CO3.N45 |
COC(=O)NCCOC(=O)Cc1ccc(Cl)cc1Cl | 1169112 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.C3(=O)C7.C24=O.C6C5.CO2.N46.O35 |
Cc1cccc(C2=CCN(C(=O)c3ccnc(-n4ccnc4)c3)CC2)c1 | 1435101 | [C][C][=C][C][=C][C][Branch2][Ring2][C][C][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | Cc1cccc(C2=CCN5CC2)c1.c16ccnc7c1.n17ccnc1.C56=O |
CCN(CC)C(=O)C1CCN(c2c(F)cc(C#N)cc2F)CC1 | 808384 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][F][C][C][Ring1][S] | c16c(F)cc(C#N)cc1F.C17CCN6CC1.N345.C37=O.CC4.C5C |
CC(C)OCCNC(=O)NC1CCC(C(F)(F)F)CC1 | 1547374 | [C][C][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2] | C17CCC8CC1.C8(F)(F)F.CC4C.C5C6.C23=O.O45.N26.N37 |
CN(C)S(=O)(=O)c1ccc(N2CCC(=O)CC2)cc1 | 462234 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][=N] | S3(=O)(=O)c1ccc4cc1.N14CCC(=O)CC1.CN3C |
COC(=O)C1CC(=O)Nc2c(cc(C)c(C)c2C#N)C1=O | 49781 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][Ring1][S][=O] | C14CC(=O)Nc2c(cc(C)c(C)c2C#N)C1=O.C34=O.CO3 |
CCCCN(CC(N)=O)C(=O)c1cc(C)ccc1O | 641758 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O] | c15cc(C)ccc1O.CCCC3.C4C(N)=O.N234.C25=O |
CCOC(=O)CCNC(=O)NC(C)c1ccc(Cl)cc1Cl | 252250 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c18ccc(Cl)cc1Cl.C2(=O)CC6.C34=O.C78C.CC5.O25.N36.N47 |
CCc1cc(C(=O)Nc2ccc(S(=O)(=O)NC)cc2)sc1C | 147197 | [C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C] | c15ccc(S4(=O)=O)cc1.c17cc6sc1C.C36=O.CC7.N35.N4C |
CC(=O)Nc1ccc(CC(=O)Nc2ccnc(C)c2)cc1 | 203343 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc7cc1.c16ccnc(C)c1.C7C4=O.CC3=O.N35.N46 |
Cc1ccc2c(c1)CNCC2C(=O)Nc1ccncc1 | 1256289 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)CNCC2C3=O.c14ccncc1.N34 |
CCn1c(CC2CCN(C(=O)C(C)n3cncn3)CC2)n[nH]c1=O | 879348 | [C][C][N][C][Branch2][Ring1][O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][#C][=N][NH1][C][Ring2][Ring1][Branch1][=O] | n15c7n[nH]c1=O.C18CCN4CC1.C4(=O)C6C.n16cncn1.CC5.C78 |
CC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc[nH]1)CC2 | 1413659 | [C][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N] | N13CCc2[nH]cnc2C12CCN4CC2.c15ccc[nH]1.CC3=O.C45=O |
CC(=O)Nc1ccc(Cl)c(NC(=O)NC(C)C(C)C)c1 | 656793 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][S] | c16ccc(Cl)c7c1.C5(C)C(C)C.CC2=O.C34=O.N26.N37.N45 |
Cc1ccc(CN2C3=NC(=O)CN3c3ccccc32)cc1 | 52221 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N14C2=NC(=O)CN2c2ccccc21.Cc1ccc5cc1.C45 |
C#CCN1CCN(C(=O)NC2CCN(c3ncccc3F)C2)CC1 | 1365069 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][C][Ring2][Ring1][Branch1] | N16CCN4CC1.c17ncccc1F.C18CCN7C1.C#CC6.C45=O.N58 |
COc1ccccc1CC(=O)Nc1cccc(N2CCOC2=O)c1 | 422246 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c14ccccc16.c15cccc7c1.N17CCOC1=O.C6C3=O.CO4.N35 |
CN(CC(=O)N1CCc2cc(F)ccc2C1)C(=O)c1ccccc1 | 1742379 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2cc(F)ccc2C1.c16ccccc1.C5C3=O.CN45.C46=O |
CC1CCCN(S(=O)(=O)c2ccc(N)cn2)C1 | 471661 | [C][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][Ring1][S] | S3(=O)(=O)c1ccc(N)cn1.CC1CCCN3C1 |
O=C(Nc1ccccc1SCC(F)(F)F)c1csnn1 | 561448 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][S][N][=N][Ring1][Branch1] | c14ccccc16.C3C(F)(F)F.c15csnn1.O=C25.N24.S36 |
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCOC2CCCCC21 | 620835 | [C][C][=N][N][Branch1][Branch1][C][C][C][#N][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOC2CCCCC21.Cc1nn4c(C)c15.C5CC3=O.C4CC#N |
COC(C)C(=O)Nc1cc(CC2CCCCC2)n[nH]1 | 1659196 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][N] | c15cc6n[nH]1.C17CCCCC1.C4(C)C3=O.CO4.N35.C67 |
COc1ccc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)cc1 | 284031 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.c17ccc9cc1.N19CCCC1=O.N46C.C47=O.CO5.C68 |
O=C1CCC(COC(=O)c2cc3ccccc3cc2OC(F)F)N1 | 1387000 | [O][=C][C][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F][N][Ring2][Ring1][#Branch1] | c17cc2ccccc2cc16.O=C1CCC8N1.O6C(F)F.C47=O.C58.O45 |
COc1ccc2nc(C(=O)N3CCOCC3)cn2n1 | 1573607 | [C][O][C][C][=C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring1][=N][N][=Ring1][P] | c15ccc2nc6cn2n1.N14CCOCC1.C46=O.CO5 |
O=C(NC1CCCCC1O)NC(c1ccccc1)C1CCCO1 | 1205983 | [O][=C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | C15CCCCC1O.c17ccccc1.C16CCCO1.O=C23.C467.N25.N34 |
COC(=O)C1=C(C)C(C(=O)Nc2ccc(C)cn2)=NC1C | 514025 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][C][Ring1][S][C] | C3(=O)C1=C(C)C(C4=O)=NC1C.c15ccc(C)cn1.CO3.N45 |
Cc1cc(CCOc2ccc(Br)cc2)n[nH]1 | 1646149 | [C][C][=C][C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][NH1][Ring1][#C] | c14ccc(Br)cc1.Cc1cc5n[nH]1.C5C3.O34 |
CC(=O)NCCNC(=O)NCc1cc(Br)cs1 | 580941 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | c18cc(Br)cs1.CC2=O.C5C6.C34=O.N25.N36.N47.C78 |
O=C(Nc1ccc(F)cc1)c1ccc2c(c1)[nH]c(=O)c1ccncc12 | 1503624 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][N] | c15ccc2c(c1)[nH]c(=O)c1ccncc12.c14ccc(F)cc1.O=C35.N34 |
CCS(=O)(=O)N1CCOC2C(OCc3ccncc3)CCC21 | 1492485 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P] | N16CCOC2C5CCC21.c17ccncc1.CCS6(=O)=O.O45.C47 |
Cc1occc1C(=O)NCC(=O)N1CCC(Oc2ccccc2)CC1 | 766526 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCC5CC1.Cc1occc18.c16ccccc1.C7C4=O.C38=O.N37.O56 |
CN(C(=O)c1cccnc1)C(C#N)c1ccc(Cl)cc1 | 709494 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14cccnc1.C35C#N.CN23.C24=O |
CC(NC(=O)Nc1ccn(C)n1)c1nc(-c2ccccc2)cs1 | 992937 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c16ccn(C)n1.c17nc8cs1.c18ccccc1.CC57.C34=O.N35.N46 |
COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccc2)C(=O)C1 | 1897503 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N] | c14ccc(Cl)cc15.N13CCN6C(=O)C1.c16ccccc1.C35=O.CO4 |
Cc1c(C(=O)N(C)CC2CCC2)nnn1-c1cccc2cnccc12 | 1335337 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2cnccc12.Cc1c5nnn17.C16CCC1.C35=O.N34C.C46 |
Cc1cc(NC(=O)NCC(=O)Nc2cccc3cccnc23)no1 | 1849035 | [C][C][=C][C][Branch2][Ring1][O][N][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][=N][O][Ring2][Ring1][#Branch1] | c19cccc2cccnc12.Cc1cc8no1.C7C6=O.C45=O.N48.N57.N69 |
COCCCC1CCCCN1C(=O)c1c(C)cc(C)n(C)c1=O | 1410421 | [C][O][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][=Branch2][=O] | c14c(C)cc(C)n(C)c1=O.C15CCCCN12.C3CC5.C24=O.CO3 |
Cc1ccc(C)c2c(C)c(C(=O)Nc3ncc(C(N)=O)s3)oc12 | 1578862 | [C][C][=C][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][O][C][Ring2][Ring1][=Branch1][=Ring1][P] | Cc1ccc(C)c2c(C)c6oc12.c15ncc7s1.C46=O.C7(N)=O.N45 |
Cc1cc(C)nc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)n1 | 396453 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc5n1.c16ccc8cc1.n17cc(Cl)cn1.C46=O.N45.C78 |
COc1ccc(C(=O)CCC(=O)N2CCNCC2)cc1F | 557058 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc5cc1F.C5(=O)CCC3=O.N13CCNCC1.CO4 |
COc1ccc(CNc2ccc3c(c2)CCN3C(C)=O)cc1 | 1214489 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)CCN24.c15ccc8cc1.C4(C)=O.CO5.C68.N67 |
COc1ccc(C(=O)OCCn2cncn2)c(C)c1 | 1130583 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][P] | c15ccc6c(C)c1.n17cncn1.C36=O.C4C7.CO5.O34 |
CC(C)(C)C(COc1ccccc1F)NC(=O)c1csnn1 | 1894936 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | CC(C)(C)C5C3.c14ccccc1F.c16csnn1.C26=O.O34.N25 |
O=c1c(O)cc(S(=O)(=O)c2ccccc2)c2n1CCC2 | 390600 | [O][=C][C][Branch1][C][O][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][S][C][C][C][Ring1][Branch1] | O=c1c(O)cc(S(=O)(=O)c2ccccc2)c2n1CCC2 |
O=C(NCCNC(=O)C1CCCCC1)c1cnc2ccoc2c1 | 1172898 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2] | c18cnc2ccoc2c1.C17CCCCC1.O=C38.C5C6.C47=O.N35.N46 |
COC1CCCC(OC(=O)Cn2nc3ccccn3c2=O)C1 | 1703046 | [C][O][C][C][C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2] | n17nc2ccccn2c1=O.C15CCCC6C1.C4(=O)C7.CO5.O46 |
COC(=O)c1ccc(COc2cccc(N)c2)cc1 | 331763 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c15cccc(N)c1.C36=O.CO3.C47.O45 |
CC(NC(=O)N1CCCC1C1CCCC1)C(=O)N1CCCCC1 | 1889091 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N13CCCC16.N14CCCCC1.CC5C4=O.C16CCCC1.C23=O.N25 |
CCOCc1ccc(CNC(=O)c2nc3nc(C)cc(C)n3n2)cc1 | 405045 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18nc2nc(C)cc(C)n2n1.c19ccc%10cc1.C48=O.CC5.O56.C69.C7%10.N47 |
CCC(COC)NC(=O)c1ccc(-n2ccnc2SC)cc1 | 1209850 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][=N] | c16ccc7cc1.n17ccnc18.CCC5C4.C36=O.O4C.N35.S8C |
Cc1cccn(CC(=O)N2CCN(C(=O)C3CC3)CC2)c1=O | 956378 | [C][C][=C][C][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][Ring2][Ring1][Ring2][=O] | Cc1cccn7c1=O.N14CCN5CC1.C7C4=O.C56=O.C16CC1 |
CCS(=O)(=O)c1ccccc1C(=O)NCc1ccncc1 | 1691889 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CCS(=O)(=O)c1ccccc14.c15ccncc1.C24=O.N23.C35 |
Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1C | 1601518 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Ring2][Ring1][Ring2][C] | Cc1nnc7n1C.c15ccccc16.C4C3=O.C6(F)(F)F.S47.N35 |
CCc1nc(CC(=O)N2CCCC(c3ccn[nH]3)C2)cs1 | 1017943 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][S][Ring2][Ring1][Ring1] | N14CCCC7C1.c15nc6cs1.c17ccn[nH]1.C6C4=O.CC5 |
COc1ccc(NC(=O)c2cc3nc(C)ccc3o2)cc1 | 181872 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17cc2nc(C)ccc2o1.c15ccc6cc1.C47=O.CO5.N46 |
CCC(C)(C)NC(=O)COc1ccc(Cl)cc1 | 434306 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.CCC5(C)C.C2(=O)C3.N25.O34 |
Cc1ccc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)nc2c1 | 417678 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][Branch1][C][C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2cc6c(C)nc2c1.c17c(C)cc(C)[nH]c1=O.C46=O.N45.C57 |
CCNC(=O)C1CC(NC(=O)CCC(=O)c2ccccc2)CN1C | 1451452 | [C][C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][C][C] | C17CC6CN1C.C4(=O)CCC8=O.c18ccccc1.C37=O.CC5.N35.N46 |
Cc1cc(CN2CCN(C(=O)CSc3nncn3C)CC2)no1 | 832003 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | N15CCN4CC1.Cc1cc7no1.c18nncn1C.C4(=O)C6.C57.S68 |
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc3c2CCC3=O)cc1 | 208511 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring2] | c16ccc(S(=O)(=O)O5)cc1.c15cccc2c1CCC2=O.CC4=O.N46 |
CNC(=O)c1ccc(C)c(NCc2ccccn2)c1 | 486439 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c16ccc(C)c5c1.c17ccccn1.C36=O.CN3.N45.C47 |
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CCC1 | 1084936 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | CS(=O)(=O)c1ccc2c(c1)CCCN23.C14CCC1.C34=O |
COc1ccc(N)cc1NC(=O)COCC1CCCCO1 | 1794586 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][O][Ring1][=Branch1] | c15ccc(N)cc16.C17CCCCO1.C2(=O)C3.CO5.N26.O34.C47 |
COc1ccc(OC)c(-c2nc3cccc(C)n3c2C(C)C#N)c1 | 422162 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][Branch1][C][C][C][#N][=C][Ring2][Ring1][=Branch1] | c17nc2cccc(C)n2c16.c14ccc5c7c1.C6(C)C#N.CO4.O5C |
Cc1cnc(C(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cn1 | 563875 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc8cn1.N14CCN6CC1.C6(C)C5=O.C48=O.C17CC1.N57 |
CN(Cc1ccc(F)cc1)C(=O)C1CCCN1C(=O)c1cccs1 | 928114 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccc(F)cc1.C15CCCN13.c16cccs1.CN24.C25=O.C36=O.C47 |
Cc1nccn1Cc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 | 939102 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P] | c15cc(F)cc(F)c1.c17ccc4cc1.Cc1nccn16.C35=O.C67.N34 |
O=C(NCC1CC1c1ccccc1)Nc1ccc2c(c1)COC2 | 1426457 | [O][=C][Branch1][S][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c18ccccc1.C17CC18.O=C34.N35.C57.N46 |
CC(C)(C#N)C(=O)N(Cc1cccc(Br)c1)C1CC1 | 1478205 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | CC(C)(C#N)C2=O.c15cccc(Br)c1.N234.C14CC1.C35 |
O=C(Nc1cccnc1)C1(c2cc(-c3ccccc3F)on2)CC1 | 776238 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][C][C][Ring1][#C] | c18ccccc1F.c15cccnc1.c17cc8on1.C167CC1.O=C46.N45 |
Cn1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2)c1=O | 1062665 | [C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1cccc6c1=O.c17ccc(F)cc1.C3(=O)CCC5.C47=O.N36.N45 |
CN(C)C(=O)C1CCCN(c2nnnn2-c2ccccc2)C1 | 809413 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | C15CCCN4C1.c14nnnn16.c16ccccc1.CN3C.C35=O |
C#CCN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1 | 896125 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c17ccc(F)cc1.C2(=O)CCC3=O.c16nccs1.C#CC4.N245.C57.N36 |
CCc1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C)s1 | 1841067 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][Branch1] | c16cnn9c1C.c17ccc8s1.c19ccccn1.C46=O.CC7.C58.N45 |
O=C(Nc1nccs1)c1cccn(Cc2ccccc2Cl)c1=O | 111230 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O] | c15cccn6c1=O.c17ccccc1Cl.c14nccs1.O=C35.N34.C67 |
COC(=O)Cn1nc2cc(-c3ccc(OC)cc3)nc(C)n2c1=O | 1055598 | [C][O][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Branch1][C][C][N][Ring1][#C][C][Ring2][Ring1][C][=O] | n16nc2cc7nc(C)n2c1=O.c17ccc5cc1.C4(=O)C6.CO4.O5C |
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