SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(C)NC(=O)N(C)Cc2ccccn2)cc1F | 1315280 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc8cc1F.c17ccccn1.C58C.C34=O.N46C.N35.C67 |
COc1cc(C(=O)Nc2ccc(OC(F)F)cc2)ccn1 | 443252 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring1] | c14cc7ccn1.c16ccc5cc1.O5C(F)F.C37=O.CO4.N36 |
Cn1nc(NC(=O)c2cocn2)c2c(Oc3cccnc3)cccc21 | 1037785 | [C][N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][Ring2][Ring1][Branch2] | Cn1nc7c2c5cccc21.c16cccnc1.c18cocn1.C48=O.N47.O56 |
Cc1cc(C)c(C(=O)N(C)C(C)C(=O)OC(C)C)c(C)c1 | 1396109 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c6c(C)c1.C5(C)C2=O.C36=O.N35C.C4(C)C.O24 |
CCc1cc(C#N)c(NC(=O)Cc2ccc(NC(C)=O)cc2)s1 | 1224352 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c17cc(C#N)c5s1.c18ccc6cc1.C3(=O)C8.C4(C)=O.CC7.N35.N46 |
CCNC(=O)CN(C)C(=O)Cc1c(C)nc(C)[nH]c1=O | 676080 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O] | c16c(C)nc(C)[nH]c1=O.C2(=O)C5.C3(=O)C6.N35C.CC4.N24 |
Cc1cccc(C)c1NC(=O)NCc1ccc(-n2cncn2)cc1 | 630091 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1cccc(C)c16.c17ccc8cc1.n18cncn1.C34=O.N36.N45.C57 |
COC(=O)CCC(=O)c1c(C)cc(O)c(C)c1C | 1754617 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C] | c13c(C)cc(O)c(C)c1C.C2(=O)CCC3=O.CO2 |
Cc1cccc(C(CNCc2sc(C)nc2C)N2CCOCC2)c1 | 1129960 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][#C][C][N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.c16sc(C)nc1C.N13CCOCC1.C37C4.N45.C56 |
CNS(=O)(=O)c1cc(C(=O)C(C)C)ccc1C | 424984 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][O][C] | S2(=O)(=O)c1cc3ccc1C.C3(=O)C(C)C.CN2 |
CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)Cc3ccccc32)cc1 | 836762 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N15CC(C)Cc2ccccc21.c16ccc(S5(=O)=O)cc1.CC4=O.N46 |
Cc1cccnc1NC(=O)c1ccc(CCNS(C)(=O)=O)s1 | 200842 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring1][N] | Cc1cccnc15.c16ccc7s1.S4(C)(=O)=O.C26=O.C7C3.N25.N34 |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc2cccnn2n1 | 1890127 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16cc2cccnn2n1.c15ccc7cc1.N14CCCC1.O=C36.C47=O.N35 |
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC1CO | 1935148 | [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O] | Cc1ccc4cc1S2(=O)=O.N12CCCC13.C4(C)(C)C.C3O |
COc1ccccc1OCC(=O)NCC(=O)NC1CC1 | 469428 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15ccccc16.C4C2=O.C7C3=O.C18CC1.CO5.O46.N27.N38 |
COc1ccc(OC)c(NC(=O)CCSc2cc(C)ncn2)c1 | 520670 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.c18cc(C)ncn1.C3(=O)CC6.CO4.O5C.N37.S68 |
CC(C)C(C)NC(=O)NC1CCN(C(=O)c2ccoc2)CC1 | 1655123 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | C17CCN5CC1.CC(C)C6C.c18ccoc1.C34=O.C58=O.N36.N47 |
O=C(COc1cccc2ccccc12)N1CCCC(O)C1 | 367381 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c15cccc2ccccc12.N13CCCC(O)C1.O=C3C4.O45 |
Cc1oc(C)c(C(=O)N(C)c2ccc(F)c(F)c2)c1C | 665385 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring2][Ring1][C][C] | Cc1oc(C)c5c1C.c14ccc(F)c(F)c1.C35=O.N34C |
CCN(CC(=O)c1c(F)cccc1F)CC(F)(F)F | 576476 | [C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Branch1][C][F][Branch1][C][F][F] | c15c(F)cccc1F.C4C(F)(F)F.C3C5=O.N234.CC2 |
CC(O)(CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 | 1147569 | [C][C][Branch1][C][O][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccc2c(c1)OCO2.CC5(O)C3.N34 |
Cc1csc(C(=O)NCC(C)(O)c2ccccc2)c1 | 1691391 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1csc5c1.c16ccccc1.C4C6(C)O.C35=O.N34 |
O=C(CC1OC(=O)c2ccccc21)Nc1cccc(-n2cccc2)c1 | 1849851 | [O][=C][Branch2][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | O=C3CC1OC(=O)c2ccccc21.c14cccc5c1.n15cccc1.N34 |
CC(C)NC(=O)C1CCN(c2nc3c(F)cccc3s2)CC1 | 1739059 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | c16nc2c(F)cccc2s1.C17CCN6CC1.CC5C.C47=O.N45 |
O=C(Cn1nc2ccccn2c1=O)N1CCCc2c(F)ccc(F)c21 | 1900974 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] | N13CCCc2c(F)ccc(F)c21.n14nc2ccccn2c1=O.O=C3C4 |
O=C(NCCC(F)(F)F)c1cc(Cl)ccc1O | 850818 | [O][=C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c14cc(Cl)ccc1O.C3CC(F)(F)F.O=C24.N23 |
COc1cccc2ncn(Cc3nc4ccccc4o3)c(=O)c12 | 430865 | [C][O][C][=C][C][=C][C][N][=C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2ncn6c(=O)c12.c17nc2ccccc2o1.CO5.C67 |
Cc1[nH]nc(CCC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C | 1571170 | [C][C][NH1][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=Ring2][Ring1][Ring2][C] | N13CCCN4CC1.Cc1[nH]nc5c1C.C5CC3=O.S4(C)(=O)=O |
Cc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 | 1676423 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.N14CCN6CC1.N15CCOCC1.C6C5=O.C47=O |
O=C(COc1cccc(C(=O)NC2CC2)c1)NCc1ccc(F)cc1 | 746369 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cccc9c1.c1%10ccc(F)cc1.O=C3C5.C49=O.C18CC1.O56.N48.N37.C7%10 |
COc1c(Cl)cccc1NC(=O)Cn1ccc(=O)n(C)c1=O | 1670003 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O] | n15ccc(=O)n(C)c1=O.c13c4cccc1Cl.C2(=O)C5.CO3.N24 |
COc1ccccc1NC(=O)N1CCCCCC1c1c(C)n[nH]c1C | 1744517 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | N13CCCCCC16.c14ccccc15.c16c(C)n[nH]c1C.C23=O.CO4.N25 |
Cc1noc(C)c1CCC(=O)N1CCC(COc2ccccc2)CC1 | 759444 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1noc(C)c17.N13CCC6CC1.c15ccccc1.C7CC3=O.C46.O45 |
COC(=O)Nc1cc(NCc2noc(C(C)C)n2)ccc1F | 1289344 | [C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][C][=C][Ring1][S][F] | c16cc7ccc1F.c18noc9n1.C34=O.C9(C)C.CO3.N46.N57.C58 |
CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(C(F)(F)F)c1 | 13159 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15cccc4c1.C4(F)(F)F.CC3.O23 |
CC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C2CC2)c1C | 1883456 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][P][C] | c16ccc2c(c1)OCO2.c14cc6n5c1C.CC4=O.C15CC1 |
Cc1ccc(C#N)cc1NC(=O)CCCc1cccs1 | 700783 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1ccc(C#N)cc13.C2(=O)CCC4.c14cccs1.N23 |
CCN(C)c1ccc(C(=O)NCCCS(N)(=O)=O)cc1 | 682592 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][S] | c15ccc6cc1.C4CCS(N)(=O)=O.N35C.C26=O.CC3.N24 |
CCCC1CN(C(=O)c2ccc(OC)cc2C)CCO1 | 1331747 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][O][Ring1][P] | c15ccc4cc1C.C16CN3CCO1.CCC6.C35=O.O4C |
CCOC(=O)C1CCOc2c(ccc(C)c2C)C1=O | 847972 | [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O] | C15CCOc2c(ccc(C)c2C)C1=O.C35=O.CC4.O34 |
Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1 | 123015 | [C][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S] | S3(=O)(=O)c1ccc(F)cc1.Cc1csc4n1.N34 |
Cc1nc(C)c(C(=O)N2CCc3nc4ccncc4cc3C2)o1 | 224938 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][O][Ring2][Ring1][=Branch1] | N15CCc2nc3ccncc3cc2C1.Cc1nc(C)c6o1.C56=O |
CCC1CCCN(C(=O)CCc2c(C)n[nH]c2C)C1 | 1204266 | [C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring1][P] | C14CCCN3C1.c15c(C)n[nH]c1C.C3(=O)CC5.CC4 |
COc1cc[nH]c(=NS(=O)(=O)c2cnc3onc(C)c3c2)c1 | 1340555 | [C][O][C][C][=C][NH1][C][=Branch2][Ring1][=Branch2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring2] | c14cc[nH]c(=NS(=O)(=O)c2cnc3onc(C)c3c2)c1.CO4 |
Cc1noc(C)c1C(=O)NC(Cn1nnc2ccccc21)C(C)C | 1785109 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][C] | n16nnc2ccccc21.Cc1noc(C)c15.C4(C6)C(C)C.C35=O.N34 |
Cc1cc(N)ccc1NC(=O)C(C)Oc1ccccc1C#N | 354322 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | Cc1cc(N)ccc15.c14ccccc1C#N.C2(=O)C3C.N25.O34 |
Cc1ccc(N2CC(C(N)=O)CC2=O)cc1Br | 789499 | [C][C][=C][C][=C][Branch1][S][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][Branch2][=O][C][=C][Ring1][#C][Br] | Cc1ccc4cc1Br.N14CC3CC1=O.C3(N)=O |
Cc1ccccc1C1CC(c2ccccc2)Nc2ncnn21 | 250593 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C] | Cc1ccccc1C1CC3Nc2ncnn21.c13ccccc1 |
COc1nn(C)cc1C(=O)N1CCN(CC(=O)c2ccco2)CC1 | 504996 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | c14nn(C)cc17.N13CCN5CC1.c16ccco1.C5C6=O.C37=O.CO4 |
CCCC(=O)N1CCC2(CCCN(Cc3ccc(F)cc3)C2=O)C1 | 272832 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][Ring2][Ring1][Ring1] | N14CCC2(CCCN5C2=O)C1.c16ccc(F)cc1.CCCC4=O.C56 |
N#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1 | 1585341 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5c(F)c1.N15CCN4CC1.c16cccc(F)c1.C46=O |
COc1ccc(C(=O)CCC(=O)N(C)C)cc1F | 704052 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][F] | c13ccc4cc1F.C4(=O)CCC2=O.N2(C)C.CO3 |
O=C(Cc1coc(-c2cccs2)n1)N1CCCOC2CCCC21 | 997005 | [O][=C][Branch2][Ring1][C][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][#Branch2] | N13CCCOC2CCCC21.c14coc5n1.c15cccs1.O=C3C4 |
COc1ccccc1OCCOc1ccc(N)c(C)c1 | 1808955 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(N)c(C)c1.c14ccccc15.C2C3.CO4.O25.O36 |
CCN(CC(=O)NC(C)C)C(=O)CSc1ccccc1Cl | 355881 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc1Cl.C5C2=O.C3(=O)C7.N345.C6(C)C.CC4.N26.S78 |
COC(=O)c1ccc(CN(C)Cc2nnc3ccccn23)s1 | 1459479 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][C] | c19nnc2ccccn12.c17ccc8s1.C47=O.N56C.CO4.C58.C69 |
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc2ccccc2n1 | 10376 | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c14ccc2ccccc2n1.Cc1nc6ccc15.C6(F)(F)F.C35=O.N34 |
CNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1F | 204867 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1ccc(F)cc1F.C2(=O)C3.N34C.CN2 |
Cc1ccc(C(=O)Nc2ccc(C)c3cn[nH]c23)o1 | 696299 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][Branch1][O][Ring2][Ring1][C] | c15ccc(C)c2cn[nH]c12.Cc1ccc6o1.C46=O.N45 |
O=C(OCc1nc2ccccc2o1)c1cncc(Br)c1 | 175369 | [O][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16nc2ccccc2o1.c15cncc(Br)c1.O=C35.O34.C46 |
Cc1c(CN2CCC(Oc3cccc(Cl)c3)C2)cc(C#N)n1C | 1447326 | [C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][Branch1][C] | Cc1c7cc(C#N)n1C.c15cccc(Cl)c1.N16CCC4C1.C67.O45 |
Cc1cnc(NC(=O)c2ccc(Cl)cc2O)s1 | 315909 | [C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][S][Ring1][S] | c15ccc(Cl)cc1O.Cc1cnc4s1.C35=O.N34 |
COc1ccccc1NC(=O)CC1C(=O)Nc2ncnn21 | 258345 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=Branch2] | C3(=O)CC1C(=O)Nc2ncnn21.c14ccccc15.CO4.N35 |
COc1ccc(Cl)cc1-c1cc(C(C)=O)no1 | 786367 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][O][Ring1][Branch2] | c12ccc(Cl)cc14.c14cc3no1.C3(C)=O.CO2 |
Cc1cccc(C(=O)N(C)Cc2cccnc2)c1C | 1610479 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][P][C] | Cc1cccc5c1C.c16cccnc1.C35=O.N34C.C46 |
CCS(=O)(=O)N(CCO)c1c(C)cccc1C | 1123610 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14c(C)cccc1C.CCS3(=O)=O.N234.C2CO |
CC(C)CC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1 | 1520879 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] | N14CCc2nc6sc2C1.CC(C)CC4=O.c17ccoc1.C57=O.N56 |
Cc1cc(C)n(CCCNC(=O)NC2CCCc3occc32)n1 | 1560953 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][N][=Ring2][Ring1][=Branch1] | N5C1CCCc2occc21.Cc1cc(C)n7n1.C7CC6.C45=O.N46 |
COc1ccc(N(C)C(=O)c2cccnc2SC)cn1 | 807552 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=N][Ring2][Ring1][C] | c14ccc5cn1.c16cccnc17.N35C.C36=O.CO4.S7C |
O=C(COc1ccc(-c2ccccc2)cc1)N1Cc2cncnc2C1 | 1525482 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cncnc2C1.c15ccc6cc1.c16ccccc1.O=C3C4.O45 |
Cc1noc(-c2ccc(C(=O)N(C3CC3)C(C)C(C)C)cc2)n1 | 1829130 | [C][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c18ccc7cc1.Cc1noc8n1.C5(C)C(C)C.C47=O.N456.C16CC1 |
CC1(C)COC(=O)C1OC(=O)c1nccc2ccccc12 | 1049906 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15nccc2ccccc12.CC1(C)COC(=O)C14.C35=O.O34 |
Cc1ccc(CC2(NC(=O)c3ccoc3C)CC2)cc1 | 1686976 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.c16ccoc1C.C157CC1.C46=O.C78.N45 |
Cn1cc(N2C(=O)CC3C2CCN3C(=O)c2ccc[nH]2)cn1 | 1516848 | [C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | N16C(=O)CC2C1CCN24.Cn1cc6cn1.c15ccc[nH]1.C45=O |
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(OC(F)F)cc1 | 235211 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16cccc9c1.c18ccc5cc1.O5C(F)F.O=C38.C49=O.C17CC1.N36.N47 |
COc1cc(CNC(=O)C2(C)CC2(Cl)Cl)ccc1C | 1835130 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][=C][C][=C][Ring1][S][C] | c14cc7ccc1C.C16(C)CC1(Cl)Cl.C36=O.CO4.C57.N35 |
COc1cc(CN(C)Cc2nccs2)c(Br)cc1O | 1445615 | [C][O][C][=C][C][Branch1][=C][C][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][Br][C][=C][Ring1][S][O] | c13cc7c(Br)cc1O.c16nccs1.N45C.CO3.C47.C56 |
CCN(CCC#N)C(=O)c1cnc(Cc2ccccc2)s1 | 1301094 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c16cnc7s1.c18ccccc1.C5CC#N.N345.C36=O.CC4.C78 |
COCCCC1CCCCN1C(=O)c1ccc(Cl)cc1C | 1240520 | [C][O][C][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C] | c14ccc(Cl)cc1C.C15CCCCN12.C3CC5.C24=O.CO3 |
CCC(CC)NC(=O)COC(=O)c1nc2nccc(C)n2n1 | 169172 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c17nc2nccc(C)n2n1.CCC6CC.C4(=O)C5.C37=O.N46.O35 |
COc1cccc(CNC(=O)Cn2ncc3ccc(C)cc32)c1OC | 279473 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][O][C] | n18ncc2ccc(C)cc21.c15cccc9c16.C4(=O)C8.CO5.C79.N47.O6C |
COc1ccc(C2=CCN(C(=O)c3noc4c3CCCC4)CC2)cc1 | 932375 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16ccc(C2=CCN5CC2)cc1.c17noc2c1CCCC2.C57=O.CO6 |
C=CCNC(=O)c1ccc(NC(=O)NC2CCc3ccccc32)cc1 | 642964 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N6C1CCc2ccccc21.c19ccc8cc1.C=CC7.C49=O.C56=O.N47.N58 |
CCOCCc1nc(-c2cccc(N3CCNC3=O)c2)n(C)n1 | 1406770 | [C][C][O][C][C][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][C] | c16nc8n(C)n1.c18cccc7c1.N17CCNC1=O.C5C6.CC4.O45 |
Cc1ccc(-c2nnc(CCC(=O)Nc3cccc(C#N)c3)o2)cc1 | 163839 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c15cccc(C#N)c1.Cc1ccc7cc1.c17nnc6o1.C6CC4=O.N45 |
O=C(c1cccc2ccnn12)N(Cc1cccnc1)C1CCCCC1 | 1871033 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16cccc2ccnn12.c17cccnc1.C15CCCCC1.O=C36.N345.C47 |
CC(=O)Nc1ccc(OC(=O)C(C)Oc2cccc(F)c2)cc1 | 374923 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.c17cccc(F)c1.C3(=O)C5C.CC4=O.N48.O36.O57 |
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(Cc2ccco2)C1 | 159106 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | c14ccc(Cl)cc1.C15CC(=O)N6C1.c17ccco1.O=C35.N34.C67 |
NC(=O)CC1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1 | 1841721 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][Ring2][Ring1][Ring2] | C16CCN4CC1.c17ccc(F)cc1.c15ccn7n1.NC(=O)C6.C45=O |
O=C(NCCn1cccc1)NCc1cn(-c2ccccc2)nn1 | 1296213 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c18cn9nn1.c19ccccc1.n17cccc1.O=C34.C5C7.N35.N46.C68 |
CCOC(=O)c1cccnc1-c1ccc(S(C)(=O)=O)cc1 | 917690 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.c14cccnc15.C24=O.CC3.O23 |
CC(C)c1ccc(O)c(C(=O)N2CCN(Cc3ccccn3)CC2)c1 | 940725 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c18ccc(O)c6c1.N14CCN5CC1.c17ccccn1.CC8C.C46=O.C57 |
CC(C)(C)n1ncc2c(=O)[nH]c(NCc3cccc(C(N)=O)c3)nc21 | 926711 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=N][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1] | n17ncc2c(=O)[nH]c5nc21.c18cccc6c1.CC7(C)C.C6(N)=O.N45.C48 |
O=C(OCCN1CCOC1=O)c1ccc2c(c1)CCC2 | 1273747 | [O][=C][Branch1][N][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.N16CCOC1=O.O=C35.C4C6.O34 |
Cc1cccc(Nc2nnc(SC(C)C(=O)N(C)C)s2)c1C | 205842 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][=N][=C][Ring2][Ring1][Ring2][C] | Cc1cccc6c1C.c15nnc7s1.C4(C)C3=O.N3(C)C.N56.S47 |
O=C(c1cccs1)C1NCCc2c(O)ccc(F)c21 | 1092864 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] | O=C3C1NCCc2c(O)ccc(F)c21.c13cccs1 |
COC(=O)c1ccccc1C(C(C)=O)c1ccccc1C(=O)OC | 116463 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c14ccccc16.c17ccccc15.C67C(C)=O.C24=O.C35=O.CO2.O3C |
CS(=O)(=O)NCCCNC(=O)C1COc2ccc(F)cc2C1 | 1738084 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C17COc2ccc(F)cc2C1.CS6(=O)=O.C4CC5.C37=O.N46.N35 |
O=C1CCC(COC(=O)C2CC(=O)N(c3ccccc3Cl)C2)N1 | 1199728 | [O][=C][C][C][C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][N][Ring2][Ring1][=Branch1] | C16CC(=O)N8C1.c18ccccc1Cl.O=C1CCC7N1.C46=O.C57.O45 |
CCOC(=O)C1CCCN(Cc2cc(C#N)cs2)C1 | 1919728 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][Ring1][=C] | C16CCCN5C1.c17cc(C#N)cs1.C36=O.CC4.O34.C57 |
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