smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC | {
"ESOL (logS)": -10.093637400000002,
"LogP": 3.4182000000000015,
"Molecular Weight": 447.44700000000023,
"QED": 0.35880871813814524
} | C24H21N3O6 | ['[3*]OC', '[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1[16*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])c([16*])c1[16*]', '[16*]c1cccc([16*])c1', ['6', '16'... |
Cc1cc(C)nc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1 | {
"ESOL (logS)": -9.091779200000001,
"LogP": 5.428340000000002,
"Molecular Weight": 418.3750000000001,
"QED": 0.5772796197299476
} | C20H17F3N4O3 | ['[14*]c1nc(C)cc(C)n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc(C)cc(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]... |
CCC(CC)NC(=O)CSc1ccc(N)nc1 | {
"ESOL (logS)": -6.753141199999999,
"LogP": 2.0606999999999998,
"Molecular Weight": 253.371,
"QED": 0.7614723454442108
} | C12H19N3OS | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(N)nc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(N)nc1', ['11', '16']]] |
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1)NO | {
"ESOL (logS)": -8.7321216,
"LogP": 1.8957,
"Molecular Weight": 491.26300000000003,
"QED": 0.26351892429656715
} | C15H14IN3O6S | ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[12*]S(=O)(=O)c1ccc(I)cc1'] | [['[4*]CC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(I)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CCCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccncc4)c(=O)c32)c2ccccc21 | {
"ESOL (logS)": -7.460878200000002,
"LogP": 2.3784199999999993,
"Molecular Weight": 486.5280000000002,
"QED": 0.5505113451143702
} | C27H26N4O5 | ['[1*]C(=O)C1=C(N)Oc2cc(C)n([9*])c(=O)c2[C@]12C(=O)N(CCC)c1ccccc12', '[3*]OC', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C1=C(N)Oc2cc(C)n([9*])c(=O)c2[C@]12C(=O)N(CCC)c1ccccc12', '[3*]OC', ['1', '3']], ['[8*]C[8*]', '[1*]C(=O)C1=C(N)Oc2cc(C)n([9*])c(=O)c2[C@]12C(=O)N(CCC)c1ccccc12', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCC(O)CN1CCN(C(=O)Cc2ccc(OC)cc2OC)CC1 | {
"ESOL (logS)": -7.4415604,
"LogP": 1.1613999999999993,
"Molecular Weight": 336.43200000000013,
"QED": 0.809589088313542
} | C18H28N2O4 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccsc2)C3)cc1 | {
"ESOL (logS)": -6.429007600000002,
"LogP": 3.8950200000000033,
"Molecular Weight": 351.475,
"QED": 0.7177898575913222
} | C20H21N3OS | ['[16*]c1ccc(C)cc1', '[5*]N1CCCn2nc([14*])cc2C1', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[5*]N1CCCn2nc([14*])cc2C1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@H]2[S+]1[O-] | {
"ESOL (logS)": -2.2334828,
"LogP": 0.6494,
"Molecular Weight": 243.28399999999996,
"QED": 0.541308026685351
} | C10H13NO4S | ['CC(C)(C)C1=C(C(=O)O)N2C(=O)C[C@H]2[S+]1[O-]'] | [] |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4cccc(O)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -12.097758000000006,
"LogP": 8.242800000000008,
"Molecular Weight": 627.8700000000001,
"QED": 0.26506689219392726
} | C39H53N3O4 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc(O)c1', ['9',... |
Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1 | {
"ESOL (logS)": -8.270870400000003,
"LogP": 4.466120000000003,
"Molecular Weight": 362.45400000000006,
"QED": 0.6582222074538834
} | C21H18N2O2S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1cccs1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1cccs1', ['7', '7']]] |
Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(F)c(C#N)c3)c2)n1 | {
"ESOL (logS)": -7.031093800000002,
"LogP": 3.811320000000002,
"Molecular Weight": 348.3810000000001,
"QED": 0.7792134253423709
} | C20H17FN4O | ['[9*]n1nc(C)cc1C', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCc1ccc(F)cc1)Nc1nnc(C2CC2)s1 | {
"ESOL (logS)": -6.028570800000002,
"LogP": 2.8763000000000014,
"Molecular Weight": 292.33900000000006,
"QED": 0.910229519072594
} | C13H13FN4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COc1cccc2c1OCC(NC(=O)c1ccc(C)c(F)c1)C2 | {
"ESOL (logS)": -5.563151400000001,
"LogP": 2.876220000000001,
"Molecular Weight": 315.34400000000005,
"QED": 0.9472486769853043
} | C18H18FNO3 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[5*]N[5*]', '[15*]C1COc2c([16*])cccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
CC(C)(C)n1nc(C2CCOCC2)nc1CC1CCCC1 | {
"ESOL (logS)": -5.908595800000001,
"LogP": 3.6598000000000024,
"Molecular Weight": 291.4390000000001,
"QED": 0.852956554299287
} | C17H29N3O | ['[8*]C(C)(C)C', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CCOCC1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[8*]C(C)(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CCOCC1', ['14', '15']]] |
Cc1ccc2ncc(C(=O)NC(C)Cc3c(C)noc3C)n2c1 | {
"ESOL (logS)": -5.984105400000001,
"LogP": 2.6085600000000007,
"Molecular Weight": 312.37300000000005,
"QED": 0.8035088670549438
} | C17H20N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[4*]C(C)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCc1nc(N(C)C)sc1-c1nnc(NC)s1 | {
"ESOL (logS)": -6.4839752000000015,
"LogP": 2.721800000000001,
"Molecular Weight": 283.426,
"QED": 0.9141049474677895
} | C11H17N5S2 | ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', '[5*]N(C)C', '[14*]c1nnc([14*])s1', '[5*]NC'] | [['[5*]N(C)C', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1nnc([14*])s1', ['14', '14']]] |
Cc1cc(O)nc(Nc2cccc(Cl)c2C)n1 | {
"ESOL (logS)": -4.4856514,
"LogP": 3.196040000000001,
"Molecular Weight": 249.70100000000002,
"QED": 0.8582285544078256
} | C12H12ClN3O | ['[14*]c1nc(C)cc(O)n1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C'] | [['[5*]N[5*]', '[14*]c1nc(C)cc(O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']]] |
CC(C)(C)OC(=O)NCC1NCCc2c(N)cc(F)cc21 | {
"ESOL (logS)": -4.024441599999999,
"LogP": 2.1193999999999997,
"Molecular Weight": 295.358,
"QED": 0.7304848472994747
} | C15H22FN3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC1NCCc2c(N)cc(F)cc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC1NCCc2c(N)cc(F)cc21', '[5*]N[5*]', ['4', '5']]] |
CCN(CC(C)C#N)C(=O)CSc1ccc(F)c(F)c1 | {
"ESOL (logS)": -7.862820000000001,
"LogP": 3.065080000000002,
"Molecular Weight": 298.358,
"QED": 0.7581529940692112
} | C14H16F2N2OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C#N', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(F)c(F)c1', ['11', '16']]] |
CCOc1ccc(C(=O)CN2CCOCC2)cc1Br | {
"ESOL (logS)": -6.7993782,
"LogP": 2.3627000000000002,
"Molecular Weight": 328.2059999999999,
"QED": 0.7781293237906229
} | C14H18BrNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', '[4*]CC([6*])=O', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
CN(C)CCN1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21 | {
"ESOL (logS)": -9.592798600000002,
"LogP": 4.920100000000004,
"Molecular Weight": 399.5380000000001,
"QED": 0.6390116636277511
} | C26H29N3O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N1CCCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCc2ccc([16*])cc21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C\c2csnn2)CSC2C(NC(=O)/C(=N\O)c3csc(N)n3)C(=O)N12 | {
"ESOL (logS)": -9.0166228,
"LogP": 1.2125000000000001,
"Molecular Weight": 593.669,
"QED": 0.09883826086672232
} | C22H23N7O7S3 | ['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', '[1*]C(=O)C1=C(C=[7*])CSC2C([15*])C(=O)N12', '[7*]=Cc1csnn1', '[5*]N[5*]', '[1*]C(=O)/C(=N\\O)c1csc(N)n1'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C=[7*])CSC2C([15*])C(=O)N12', '[3*]OCO[3*]', ['1', '3']], ['[1*]C(=O)/C(=N\\O)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[1*]C(=O)C1=C(C=[7*])CSC2C([15*])C(=O)N12', ['5', '15']], ['[1*]C(=O)C1=C(C=[7*])CSC2C([15*])C(=O)N12', '[7*]=Cc1csnn1', ... |
Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1.Cl | {
"ESOL (logS)": -7.760315600000001,
"LogP": 3.7893600000000016,
"Molecular Weight": 348.8740000000001,
"QED": 0.8635794471434406
} | C19H25ClN2O2 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', 'Cl'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
Fc1cccc(CSc2nncn2CCc2ccccn2)c1F | {
"ESOL (logS)": -8.2071188,
"LogP": 3.4863000000000017,
"Molecular Weight": 332.379,
"QED": 0.6482850286728858
} | C16H14F2N4S | ['[16*]c1cccc(F)c1F', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]CC[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
Cc1cn(CC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)C[C@@H](CC(C)C)C(N)=O)c(=O)[nH]c1=O | {
"ESOL (logS)": -19.6111098,
"LogP": 1.1511200000000028,
"Molecular Weight": 735.7909999999999,
"QED": 0.09716125510766126
} | C37H45N5O11 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)C[C@@H](CC(C)C)C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[C@... |
Cc1ccc(S(=O)(=O)/N=C(/CCNC2=CC(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccccc23)cc1 | {
"ESOL (logS)": -12.057329600000003,
"LogP": 4.338620000000003,
"Molecular Weight": 540.6450000000002,
"QED": 0.21461565417177875
} | C30H28N4O4S | ['[4*]CC/C(=N/S(=O)(=O)c1ccc(C)cc1)N[5*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC/C(=N/S(=O)(=O)c1ccc(C)cc1)N[5*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', ['4', '5']], ['[4*]CC[8*]', '[4*]CC/C(=N/S(=O)(=O)c1ccc(C)cc1)N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1c(NC(=O)c2ccc(C)cc2C)c(C)nn1C | {
"ESOL (logS)": -5.066627,
"LogP": 2.6062600000000007,
"Molecular Weight": 273.336,
"QED": 0.9348538630363135
} | C15H19N3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[5*]N[5*]', '[14*]c1c([16*])c(C)nn1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
Cc1nc2cccc(NC(=O)CCc3nc4cc(C)c(C)cc4[nH]3)c2[nH]1 | {
"ESOL (logS)": -7.037545199999999,
"LogP": 3.935760000000002,
"Molecular Weight": 347.42199999999997,
"QED": 0.5225308136594242
} | C20H21N5O | ['[16*]c1cccc2nc(C)[nH]c12', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2cc(C)c(C)cc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2nc(C)[nH]c12', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2cc(C)c(C)cc2[nH]1', ['8', '14']]] |
COC(=O)[C@]1(c2ccc(C)cc2)C[C@@H]1CN1CCC(O)(c2ccccc2)CC1 | {
"ESOL (logS)": -7.710771600000002,
"LogP": 3.409320000000002,
"Molecular Weight": 379.5000000000001,
"QED": 0.8091575629313421
} | C24H29NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CC1([15*])[15*]', '[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC1([15*])[15*]', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1CC1([15*])[15*]', ['8', '15']], ['[15*][C@H]1CC1([15*])[15*]', '[16*]c1ccc(C)cc1', ['15', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1cccc... |
COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl | {
"ESOL (logS)": -7.707622400000002,
"LogP": 3.5813000000000024,
"Molecular Weight": 382.807,
"QED": 0.5701643249634152
} | C19H15ClN4O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccn2ccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccn2ccnc2c1', ['8', '16']], ['[14*]c1ncoc1[14*]', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
CCN(Cc1ccccc1)C(=O)CC1c2ccccc2C=CN1C(C)=O | {
"ESOL (logS)": -8.087924200000003,
"LogP": 3.9993000000000034,
"Molecular Weight": 348.4460000000001,
"QED": 0.8193515560514811
} | C22H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CC1c2ccccc2C=CN1[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC1c2ccccc2C=CN1[5*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[1*]C(=O)CC1c2ccccc2C=CN1[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CN2CCOCC2)s1 | {
"ESOL (logS)": -4.6718804,
"LogP": 0.6205,
"Molecular Weight": 345.31700000000006,
"QED": 0.6895127600385388
} | C12H16N3O5PS | ['[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[14*]c1nc(N)sc1[14*]', '[14*]c1ccc(P(=O)(O)O)o1', ['14', '14']]] |
Cc1nc2cc(-c3nnn(-c4cccnc4)c3C)ccc2s1 | {
"ESOL (logS)": -5.069947600000002,
"LogP": 3.5558400000000026,
"Molecular Weight": 307.382,
"QED": 0.5680174634809054
} | C16H13N5S | ['[16*]c1ccc2sc(C)nc2c1', '[9*]n1nnc([14*])c1C', '[16*]c1cccnc1'] | [['[9*]n1nnc([14*])c1C', '[16*]c1cccnc1', ['9', '16']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc2sc(C)nc2c1', ['14', '16']]] |
CCOC(=O)c1nnc(Cc2ccccc2F)o1 | {
"ESOL (logS)": -5.2664258,
"LogP": 1.9762000000000002,
"Molecular Weight": 250.22899999999998,
"QED": 0.776057095751394
} | C12H11FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)(CNC(=O)c1ccc2[nH]ncc2c1)c1ccncc1 | {
"ESOL (logS)": -5.974284600000001,
"LogP": 2.6655000000000006,
"Molecular Weight": 294.358,
"QED": 0.7768570645636387
} | C17H18N4O | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
NC(=O)c1c(-c2cccc3ccccc23)cnnc1N | {
"ESOL (logS)": -3.8086625999999995,
"LogP": 1.9778999999999995,
"Molecular Weight": 264.288,
"QED": 0.7394048938835314
} | C15H12N4O | ['[6*]C(N)=O', '[16*]c1cnnc(N)c1[16*]', '[16*]c1cccc2ccccc12'] | [['[6*]C(N)=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[16*]c1cnnc(N)c1[16*]', '[16*]c1cccc2ccccc12', ['16', '16']]] |
CN(C)S(=O)(=O)CC(=O)NCC1CCC(c2ccccc2)CC1 | {
"ESOL (logS)": -7.3543726,
"LogP": 1.9680000000000002,
"Molecular Weight": 338.47300000000007,
"QED": 0.8622107204772586
} | C17H26N2O3S | ['[5*]N(C)C', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CN(CCOc1ccccc1F)C(=O)COc1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.828403600000001,
"LogP": 3.020100000000001,
"Molecular Weight": 339.313,
"QED": 0.77834161958456
} | C17H16F3NO3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']]] |
O=[N+]([O-])c1c(Cl)cc(Nc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl | {
"ESOL (logS)": -8.5545322,
"LogP": 5.6206000000000005,
"Molecular Weight": 431.54100000000017,
"QED": 0.4965669872188691
} | C12H4Cl3F3N4O4 | ['[16*]c1cc(Cl)c([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]', '[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)c([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
Cc1cncc(NCc2c[nH]nc2-c2cccs2)c1 | {
"ESOL (logS)": -6.2560818000000005,
"LogP": 3.4537200000000015,
"Molecular Weight": 270.36100000000005,
"QED": 0.7631061635089186
} | C14H14N4S | ['[16*]c1cncc(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cncc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc2c(CC(=O)Nc3cn[nH]c3)cc(=O)oc2c1 | {
"ESOL (logS)": -4.6839830000000005,
"LogP": 2.0057199999999997,
"Molecular Weight": 283.2870000000001,
"QED": 0.7195815337839413
} | C15H13N3O3 | ['[16*]c1cc(=O)oc2cc(C)ccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(=O)oc2cc(C)ccc12', ['8', '16']]] |
CS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl | {
"ESOL (logS)": -8.106658600000003,
"LogP": 3.3487000000000027,
"Molecular Weight": 481.44800000000015,
"QED": 0.5990999309804058
} | C17H18Cl2N2O4S3 | ['[14*]c1ncc(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2[16*])s1', '[16*]c1ccccc1', '[8*]CN', 'Cl', 'Cl'] | [['[8*]CN', '[14*]c1ncc(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2[16*])s1', ['8', '14']], ['[14*]c1ncc(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2[16*])s1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCc1nc2ccccc2nc1O)N/N=C/c1ccccc1 | {
"ESOL (logS)": -6.5877114,
"LogP": 2.4183000000000003,
"Molecular Weight": 320.35200000000003,
"QED": 0.5580858810097222
} | C18H16N4O2 | ['[8*]CCC(=O)N/N=C/c1ccccc1', '[14*]c1nc2ccccc2nc1O'] | [['[8*]CCC(=O)N/N=C/c1ccccc1', '[14*]c1nc2ccccc2nc1O', ['8', '14']]] |
Nc1ccccc1-c1nc(-c2cc(-c3ccccc3)n[nH]2)n[nH]1 | {
"ESOL (logS)": -5.4324442,
"LogP": 3.1110000000000007,
"Molecular Weight": 302.341,
"QED": 0.506530503330684
} | C17H14N6 | ['[16*]c1ccccc1N', '[14*]c1n[nH]c([14*])n1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[14*]c1n[nH]c([14*])n1', '[14*]c1cc([14*])[nH]n1', ['14', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1N', ['14', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CCC(C)N(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 | {
"ESOL (logS)": -5.8232594,
"LogP": 0.9060999999999999,
"Molecular Weight": 329.4220000000001,
"QED": 0.8701401875496503
} | C14H23N3O4S | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['6', '14']]] |
Cc1cnn(CC2CCCN2CC(O)CN2CCOCC2)c1 | {
"ESOL (logS)": -5.9501238,
"LogP": 0.3490200000000012,
"Molecular Weight": 308.42600000000004,
"QED": 0.8217102672849518
} | C16H28N4O2 | ['[9*]n1cc(C)cn1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[4*]CC(O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)OC(C)C)cc2)c1CC | {
"ESOL (logS)": -12.487666200000003,
"LogP": 4.273900000000003,
"Molecular Weight": 518.5660000000004,
"QED": 0.18256208265422227
} | C29H30N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c([14*])nc1=O', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[1*]C(=O)C(=[7*])O', '[3*]O[3*]', '[4*]C(C)C', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c([14*])nc1=O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', ... |
Cc1ccc(C)n1NC(=O)c1ccc(N)c(F)c1 | {
"ESOL (logS)": -3.9154808,
"LogP": 2.21014,
"Molecular Weight": 247.273,
"QED": 0.7991870209257212
} | C13H14FN3O | ['[6*]C(=O)Nn1c(C)ccc1C', '[16*]c1ccc(N)c(F)c1'] | [['[6*]C(=O)Nn1c(C)ccc1C', '[16*]c1ccc(N)c(F)c1', ['6', '16']]] |
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)Sc1nnc(-c2ccccc2F)o1 | {
"ESOL (logS)": -6.068646000000001,
"LogP": 0.8786000000000012,
"Molecular Weight": 382.44000000000005,
"QED": 0.663689489274118
} | C20H17FN3O2S+ | ['[4*][C@@H](C)C(=O)C1=c2ccccc2=[NH+][C@H]1C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1F'] | [['[4*][C@@H](C)C(=O)C1=c2ccccc2=[NH+][C@H]1C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1cc(OCC(=O)N(C)CC(=O)NC(C)(C)C)ccc1Cl | {
"ESOL (logS)": -6.8145104,
"LogP": 2.40032,
"Molecular Weight": 326.82399999999996,
"QED": 0.9035768659630244
} | C16H23ClN2O3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccccc2)cc1 | {
"ESOL (logS)": -12.664256600000005,
"LogP": 5.272000000000006,
"Molecular Weight": 543.6930000000002,
"QED": 0.2893796501120456
} | C30H33N5O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', ... |
CCOc1ccc(NC(=O)NCCC(=O)N2CCCC2)c(C)c1 | {
"ESOL (logS)": -7.5227746,
"LogP": 2.5277200000000004,
"Molecular Weight": 319.4050000000001,
"QED": 0.8462321664672351
} | C17H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5'... |
COc1ccn2c(c1)nc1c2c(=O)n(CCC(C)C)c(=O)n1Cc1ccccc1 | {
"ESOL (logS)": -8.087002800000002,
"LogP": 2.9139000000000017,
"Molecular Weight": 392.4590000000001,
"QED": 0.5058819126846394
} | C22H24N4O3 | ['[3*]OC', '[9*]n1c(=O)c2c(nc3cc([16*])ccn32)n([9*])c1=O', '[8*]CCC(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c(=O)c2c(nc3cc([16*])ccn32)n([9*])c1=O', ['3', '16']], ['[8*]CCC(C)C', '[9*]n1c(=O)c2c(nc3cc([16*])ccn32)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2c(nc3cc([16*])ccn32)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)OC[C@@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@H](CO)OC(=O)CCCCCN(CCCNC(=N)N)CCCNC(=N)N)[C@@H](NC(=O)c3ccccc3)c... | {
"ESOL (logS)": -70.89308280000004,
"LogP": 2.106260000000074,
"Molecular Weight": 2400.344999999999,
"QED": 0.009605732465666369
} | C113H184ClN29O26 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCC[4*]', '... |
CC(NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -10.262029400000003,
"LogP": 4.621200000000003,
"Molecular Weight": 503.6570000000002,
"QED": 0.25814880670239426
} | C25H25N7OS2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cnccc2s1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[14*]c1nc2cnccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']]] |
CCOc1ccc(-c2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccn23)cc1 | {
"ESOL (logS)": -14.756717400000005,
"LogP": 5.519900000000005,
"Molecular Weight": 606.642,
"QED": 0.2089065607121607
} | C29H30F4N4O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ncccn2c1[14*]', '[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', '[4*]CCS(=O)(=O)CC', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc2ncccn2c1[14*]', ['8', '14']], ['[1*]C(... |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O | {
"ESOL (logS)": -18.274589399999996,
"LogP": -2.8669000000000078,
"Molecular Weight": 873.022,
"QED": 0.056260246319350865
} | C41H64N10O11 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)CN', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](C)O', '[5*]N[5*]', '[4*][C@... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CN', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1'... |
Nc1cc2c(cn1)Cc1ccccc1-2 | {
"ESOL (logS)": -2.1798512000000003,
"LogP": 2.2350000000000003,
"Molecular Weight": 182.22600000000003,
"QED": 0.5786981846976222
} | C12H10N2 | ['Nc1cc2c(cn1)Cc1ccccc1-2'] | [] |
C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21)[C@H]1CC1(Cl)Cl | {
"ESOL (logS)": -7.845541600000001,
"LogP": 1.8230999999999997,
"Molecular Weight": 464.3530000000002,
"QED": 0.6358673007703014
} | C21H23Cl2N5O3 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2ccccc21', '[6*]C(N)=O', '[15*][C@H]1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['6', '13']], ['[6*]C(N)=O', '[9*]n1nc([14*])c2ccccc21', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14... |
CCOC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1 | {
"ESOL (logS)": -7.196257800000001,
"LogP": 2.3105,
"Molecular Weight": 331.3940000000001,
"QED": 0.6253773506261935
} | C13H21N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*][C@H]... |
Cc1cc(N)nc(S[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)n1 | {
"ESOL (logS)": -8.4435586,
"LogP": 3.8012200000000007,
"Molecular Weight": 370.45000000000005,
"QED": 0.5945751387480988
} | C15H16F2N4OS2 | ['[14*]c1nc(C)cc(N)n1', '[11*]S[11*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(N)n1', ['11', '14']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCNc1nnc(SC(C)C(=O)Nc2ccc(OC(F)F)cc2)s1 | {
"ESOL (logS)": -9.812593600000001,
"LogP": 3.6906000000000017,
"Molecular Weight": 374.43800000000005,
"QED": 0.6865403847288057
} | C14H16F2N4O2S2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc... |
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-] | {
"ESOL (logS)": -18.1428638,
"LogP": 4.748300000000004,
"Molecular Weight": 440.55400000000003,
"QED": 0.24232529837922046
} | C25H46BrN | ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[16*]c1ccccc1', '[Br-]'] | [['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2ccc(F)cc2cc1C(=O)N1CCCc2ccccc21 | {
"ESOL (logS)": -5.127727000000002,
"LogP": 4.275320000000003,
"Molecular Weight": 320.36699999999996,
"QED": 0.6704813743604418
} | C20H17FN2O | ['[16*]c1cc2cc(F)ccc2nc1C', '[1*]C([6*])=O', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cc(F)ccc2nc1C', ['6', '16']]] |
NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCNCC4)cc3)ncc2c1=O | {
"ESOL (logS)": -8.114253400000003,
"LogP": 3.5789000000000017,
"Molecular Weight": 480.57200000000023,
"QED": 0.4022618880672802
} | C28H28N6O2 | ['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCNCC1'] | [['[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cnc([14*])nc21', '[16*]c1ccc2c(c1)CCC2', ['9', '16']], ['[15*]C1CCNCC1', '[16*]c1ccc([16*])cc1', ['15', '1... |
COc1ccc(C(CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1.Cl | {
"ESOL (logS)": -10.988533600000004,
"LogP": 3.199400000000002,
"Molecular Weight": 484.0180000000003,
"QED": 0.568166253019865
} | C22H30ClN3O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC', '[5*]N1CCCC1', 'Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ... |
Cc1ccc2ncc(C(=O)Nc3c[nH]c(=O)c(C)c3)n2c1 | {
"ESOL (logS)": -3.8660747999999994,
"LogP": 1.8917399999999998,
"Molecular Weight": 282.303,
"QED": 0.7529972343690353
} | C15H14N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
COc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC | {
"ESOL (logS)": -7.9109768,
"LogP": 1.6203999999999998,
"Molecular Weight": 495.50400000000025,
"QED": 0.5622213345423954
} | C22H23F2N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)CC([15*])C1=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(F)cccc1F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['5', '15']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]... |
CCCCN(C)C(=O)c1cn(C2CC2)c2cccc(N)c2c1=O | {
"ESOL (logS)": -6.911227200000001,
"LogP": 2.7907,
"Molecular Weight": 313.40100000000007,
"QED": 0.8630543670889254
} | C18H23N3O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1', ['9', '15']]] |
CC[C@@]1(OC(=O)CCCCOc2ccc(F)cc2Br)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | {
"ESOL (logS)": -12.727327800000003,
"LogP": 5.781400000000005,
"Molecular Weight": 621.4590000000002,
"QED": 0.1601428059972483
} | C31H26BrFN2O6 | ['[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1', '[3*]O[3*]', '[1*]C(=O)CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(=O)CCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Br', ['3', '16']]] |
Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1 | {
"ESOL (logS)": -6.1264920000000025,
"LogP": 4.357120000000003,
"Molecular Weight": 396.37200000000007,
"QED": 0.5465049814151406
} | C21H15F3N4O | ['[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc2nc(N)ncc2c1'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1ccc(C)c([16*])c1=O', '[16*]c1ccc2nc(N)ncc2c1', ['16', '16']]] |
CCOc1cc(-c2c(C#N)nnn2C)cc(OCC)c1OCC | {
"ESOL (logS)": -8.125862600000001,
"LogP": 2.549880000000001,
"Molecular Weight": 316.3610000000001,
"QED": 0.7804614668454162
} | C16H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1c(C#N)nnn1C', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1c... |
CCOCC(O)CN1CCN(C(=O)c2ccc(F)c(C)c2)CC1 | {
"ESOL (logS)": -6.7735268,
"LogP": 1.28932,
"Molecular Weight": 324.39600000000013,
"QED": 0.8566617740811344
} | C17H25FN2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1', ['6', '16']]] |
COc1ccc(CCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1OC | {
"ESOL (logS)": -8.9576546,
"LogP": 1.8282999999999996,
"Molecular Weight": 404.48800000000017,
"QED": 0.70013897080929
} | C20H24N2O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[15*]C1CNC(=O)C1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16... |
O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cccc2Cl)nc1C(F)(F)F | {
"ESOL (logS)": -8.825798000000002,
"LogP": 4.702200000000003,
"Molecular Weight": 449.2600000000001,
"QED": 0.6923406863851137
} | C18H17Cl2F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ... |
CSc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 | {
"ESOL (logS)": -8.269132200000001,
"LogP": 5.929000000000003,
"Molecular Weight": 332.881,
"QED": 0.5992873868636751
} | C16H13ClN2S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cccc(NC(=O)c2ccc([S+]([O-])c3ccccc3)o2)c1 | {
"ESOL (logS)": -7.662141600000001,
"LogP": 3.707200000000002,
"Molecular Weight": 341.38800000000003,
"QED": 0.7180233295465832
} | C18H15NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([S+]([O-])c2ccccc2)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([S+]([O-])c2ccccc2)o1', ['6', '14']]] |
Cn1nnc2c(Nc3cc(F)ccc3F)ncnc21 | {
"ESOL (logS)": -3.6052456,
"LogP": 1.7800999999999998,
"Molecular Weight": 262.223,
"QED": 0.7620039101903827
} | C11H8F2N6 | ['[14*]c1ncnc2c1nnn2C', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[5*]N[5*]', '[14*]c1ncnc2c1nnn2C', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
CCOC(=O)c1cn2c(n1)sc1cc(F)ccc12 | {
"ESOL (logS)": -4.433366200000002,
"LogP": 2.8648000000000016,
"Molecular Weight": 264.281,
"QED": 0.6683846115052607
} | C12H9FN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2c(n1)sc1cc(F)ccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cn2c(n1)sc1cc(F)ccc12', ['6', '14']]] |
O=C(c1nnc2ccccc2n1)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -3.3399688000000003,
"LogP": 0.7771999999999999,
"Molecular Weight": 321.34400000000005,
"QED": 0.6888150114401987
} | C16H15N7O | ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', ['6', '14']]] |
COCCN(Cc1nccs1)C(=O)Nc1cc(C2CC2)nn1C | {
"ESOL (logS)": -8.1714196,
"LogP": 2.4345000000000008,
"Molecular Weight": 335.4330000000001,
"QED": 0.8433625643268284
} | C15H21N5O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nccs1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14'... |
CCc1ccc(OCCCn2nnc(C(N)=O)c2C)cc1 | {
"ESOL (logS)": -7.493435799999999,
"LogP": 1.7169199999999998,
"Molecular Weight": 288.351,
"QED": 0.7862445336044565
} | C15H20N4O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1nnc([14*])c1C', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1cc(F)cc2c1CCNC2C=Cc1ccncc1 | {
"ESOL (logS)": -4.362755600000001,
"LogP": 2.703100000000001,
"Molecular Weight": 269.32300000000004,
"QED": 0.8241440036124724
} | C16H16FN3 | ['[7*]=CC1NCCc2c(N)cc(F)cc21', '[7*]=Cc1ccncc1'] | [['[7*]=CC1NCCc2c(N)cc(F)cc21', '[7*]=Cc1ccncc1', ['7', '7']]] |
c1ccc(SCc2csc(-c3ncccn3)n2)nc1 | {
"ESOL (logS)": -6.250649000000002,
"LogP": 3.2874000000000025,
"Molecular Weight": 286.385,
"QED": 0.688827798520081
} | C13H10N4S2 | ['[14*]c1ccccn1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NS(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -6.847314000000002,
"LogP": 3.1244200000000015,
"Molecular Weight": 388.5370000000002,
"QED": 0.8749985852680708
} | C20H28N4O2S | ['[16*]c1ccc(C)cc1', '[9*]n1ncc2c1CC(C)(C)C[C@@H]2NS(=O)(=O)N1CCCC1'] | [['[9*]n1ncc2c1CC(C)(C)C[C@@H]2NS(=O)(=O)N1CCCC1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)C(CC(=O)NCCCCc2ccccc2)C1 | {
"ESOL (logS)": -14.656284000000003,
"LogP": 4.845800000000004,
"Molecular Weight": 507.6500000000004,
"QED": 0.4179291663913726
} | C30H38FN3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)C([15*])C1', ['8', '10']]... |
CCCCOc1ccccc1C(=O)NCc1csc(C)n1 | {
"ESOL (logS)": -8.820437600000002,
"LogP": 3.5604200000000024,
"Molecular Weight": 304.415,
"QED": 0.7957339539849192
} | C16H20N2O2S | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccccc1OS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.9254704,
"LogP": 2.6020000000000003,
"Molecular Weight": 282.292,
"QED": 0.808818983436775
} | C13H11FO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc(F)cc1', '[16*]c1ccccc1[16*]', ['3', '16']]] |
Cc1nn2c(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(-c3ccc(F)cc3)nc2s1 | {
"ESOL (logS)": -7.143275400000002,
"LogP": 5.755420000000003,
"Molecular Weight": 418.2840000000001,
"QED": 0.3969038285425918
} | C18H10Cl2FN5S | ['[14*]c1nc2sc(C)nn2c1[14*]', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', '[16*]c1ccc(F)cc1'] | [['[14*]c1nc2sc(C)nn2c1[14*]', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', ['14', '14']], ['[14*]c1nc2sc(C)nn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.482188800000001,
"LogP": 2.701900000000001,
"Molecular Weight": 341.28900000000016,
"QED": 0.9322338946627055
} | C15H14F3N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']]] |
CN1C(=O)/C(=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21 | {
"ESOL (logS)": -4.051408600000001,
"LogP": 2.9736800000000008,
"Molecular Weight": 300.321,
"QED": 0.5544261217131994
} | C18H12N4O | ['[7*]=C1C(=O)N(C)c2ccccc21', '[7*]=C(C#N)c1nc2ccccc2[nH]1'] | [['[7*]=C1C(=O)N(C)c2ccccc21', '[7*]=C(C#N)c1nc2ccccc2[nH]1', ['7', '7']]] |
Cc1cccc2c(=O)n(Cc3cccc4c3OCCO4)cnc12 | {
"ESOL (logS)": -4.492074000000001,
"LogP": 2.524420000000001,
"Molecular Weight": 308.337,
"QED": 0.7298070546525347
} | C18H16N2O3 | ['[9*]n1cnc2c(C)cccc2c1=O', '[8*]C[8*]', '[16*]c1cccc2c1OCCO2'] | [['[8*]C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2c1OCCO2', ['8', '16']]] |
COC(=O)N1CCC2(CC1)CN(c1ccccn1)C2 | {
"ESOL (logS)": -3.0388410000000006,
"LogP": 1.7502,
"Molecular Weight": 261.32500000000005,
"QED": 0.7723681079510968
} | C14H19N3O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])C2', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CN([5*])C2', ['1', '5']], ['[5*]N1CCC2(CC1)CN([5*])C2', '[14*]c1ccccn1', ['5', '14']]] |
CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(C=O)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -9.8764696,
"LogP": 1.3491999999999993,
"Molecular Weight": 556.5280000000001,
"QED": 0.21109979211309715
} | C26H28N4O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[9*]n1cc(C=O)c2ccccc21', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C... |
COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)CC(C)(C)O)cc23)n1 | {
"ESOL (logS)": -10.618858400000004,
"LogP": 5.078300000000005,
"Molecular Weight": 461.5370000000002,
"QED": 0.40253918166855746
} | C27H28FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[14*]c1cccc([14*])n1', '[8*]C[8*]', '[16*]c1ccc2c(c1)c([16*])cn2C', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)O'] | [['[1*]C(=O)CC(C)(C)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)c([16*])cn2C', ['5', '16']], ['[8*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)c([16*])cn2C', ['8', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1ccc(F)cc1[16*]'... |
Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c3c2-c2ccc(C)o2)c(C)c1 | {
"ESOL (logS)": -10.643380200000003,
"LogP": 7.015880000000005,
"Molecular Weight": 528.6090000000003,
"QED": 0.22712468974781547
} | C29H25FN4O3S | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc(C)c([16*])c([16*])c2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)c([16*])c([16*])c2c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)c([16*])c([16*])c2c1N', ['6'... |
[O-][n+]1c2cc(CBr)c(CBr)cc2[n+]([O-])c2c(O)cccc21 | {
"ESOL (logS)": -5.358904600000002,
"LogP": 2.755200000000001,
"Molecular Weight": 414.0530000000001,
"QED": 0.3035506331748238
} | C14H10Br2N2O3 | ['[16*]c1cc2c(cc1[16*])[n+]([O-])c1c(O)cccc1[n+]2[O-]', '[8*]CBr', '[8*]CBr'] | [['[8*]CBr', '[16*]c1cc2c(cc1[16*])[n+]([O-])c1c(O)cccc1[n+]2[O-]', ['8', '16']], ['[8*]CBr', '[16*]c1cc2c(cc1[16*])[n+]([O-])c1c(O)cccc1[n+]2[O-]', ['8', '16']]] |
C[NH+]1CCN(Cc2cc(Cl)ccc2N)CC1 | {
"ESOL (logS)": -2.7077745999999996,
"LogP": 0.25250000000000006,
"Molecular Weight": 240.75799999999995,
"QED": 0.727311232065868
} | C12H19ClN3+ | ['[5*]N1CC[NH+](C)CC1', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1N'] | [['[4*]C[8*]', '[5*]N1CC[NH+](C)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)ccc1N', ['8', '16']]] |
C#CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 | {
"ESOL (logS)": -5.525264400000001,
"LogP": 1.4535399999999996,
"Molecular Weight": 334.44100000000014,
"QED": 0.8477802550923977
} | C17H22N2O3S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(C(=O)c2ccc(OP(=O)(OCCSC(=O)C(C)(C)C)OCC3C=CC(n4cc(C)c(=O)[nH]c4=O)O3)cc2)c1=O | {
"ESOL (logS)": -20.0792796,
"LogP": 5.544920000000005,
"Molecular Weight": 852.9,
"QED": 0.07903519941313171
} | C41H49N4O12PS | ['[4*]CC', '[3*]OC[8*]', '[6*]C(=O)n1c(=O)c([16*])c([14*])n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O[3*])O[3*]', '[4*]CC[4*]', '[11*]SC(=O)C(C)(C)C', '[4*]C[8*]', '[13*]C1C=CC([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[3*]OC[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[11*]SC(=O)C(C)(C)C', ['4', '11']], ['[6*]C(=O)n1c(=O)c([16*])c([14*])n([9*])c1=O', '[16*]c1c... |
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