smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1 | {
"ESOL (logS)": -12.471943500000002,
"LogP": 0.8776700000000002,
"Molecular Weight": 545.6470000000003,
"QED": 0.09048174286883355
} | C23H27N7O5S2 | ['[5*]NC(=N)N', '[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccc([16*])c1=O', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[14*]c1nccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[4*]CCC[C@@H]([4*])C([6*])=O', '[14*]c1nccs1', [... |
CN(C)C(=O)C(Sc1nnnn1C1CCCC1)c1ccccc1 | {
"ESOL (logS)": -6.9061330000000005,
"LogP": 2.7098000000000004,
"Molecular Weight": 331.445,
"QED": 0.7883326993817381
} | C16H21N5OS | ['[5*]N(C)C', '[1*]C(=O)C([4*])[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(O)COc1c(OCC(=O)O)c2cc3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(cc1s2)C=C4)C=C3 | {
"ESOL (logS)": -13.810977600000003,
"LogP": 7.649800000000005,
"Molecular Weight": 627.6780000000001,
"QED": 0.15641610822641103
} | C36H25N3O6S | ['[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1c2nc(cc3sc(cc4nc(c([16*])c5ccc1[nH]5)C=C4)c([16*])c3[16*])C=C2', '[3*]O[3*]', '[4*]CC(=O)O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1c2nc(cc3sc(cc4nc(c([16*])c5ccc1[nH]5)C=C4)c([16*])c3[16*])C=C2', ['3', '16']], ['[3*]O[3*]', '[16*]c1c2nc(cc3sc(cc4nc(c([16*])c5ccc1[nH]5)C=C4)c([16*])c3[16*])C=C2', ['3', '16']], ['[16*]c1c2nc(cc3sc(cc4nc(c([16*]... |
CCCCn1nc(-c2csc(NCC(C)C)n2)ccc1=O | {
"ESOL (logS)": -8.495821000000001,
"LogP": 3.2348000000000017,
"Molecular Weight": 306.435,
"QED": 0.8528812879162901
} | C15H22N4OS | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1csc([14*])n1', ['14', '14']]] |
Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCC(C)C | {
"ESOL (logS)": -8.941564200000002,
"LogP": 3.398320000000002,
"Molecular Weight": 340.4230000000001,
"QED": 0.8116365255521192
} | C20H24N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '1... |
CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 | {
"ESOL (logS)": -3.234717999999999,
"LogP": 0.22729999999999995,
"Molecular Weight": 230.24499999999998,
"QED": 0.7758493473411462
} | C8H10N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OS(N)(=O)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1noc(C2CCN(C(=O)CN3CCc4ccccc43)CC2)n1 | {
"ESOL (logS)": -5.1061136000000005,
"LogP": 2.14672,
"Molecular Weight": 326.4000000000001,
"QED": 0.8646659044130057
} | C18H22N4O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC3CCC(n4cnc5c(=O)[nH]cnc54)O3)C(O)C2O)c(=O)n1 | {
"ESOL (logS)": -26.134769,
"LogP": 5.480300000000006,
"Molecular Weight": 793.8999999999999,
"QED": 0.050151966794649484
} | C37H60N7O10P | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[9*]n1ccc([14*])nc1=O', '[13*]C1OC([13*])C(O)C1O', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*]C1CCC([13*])O1', '[9*]n1cnc2c(=O)[nH]cnc21'] | [['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])nc1=O', ['5', '14']], ['[4*]C[8*]', '[13*]C1OC([13*])C(O)C1O', ['8', '13']], ['[4*]C[8*]', '[13*]C1CCC([13*])O1', ['8', '13']], ['[9*]n1c... |
O=C(O)CCCCO/N=C(\c1ccccc1)c1ccnnc1 | {
"ESOL (logS)": -8.795161,
"LogP": 2.5005000000000006,
"Molecular Weight": 299.33000000000004,
"QED": 0.4596840492068528
} | C16H17N3O3 | ['[4*]CCCCC(=O)O', '[3*]O/N=C(\\c1ccccc1)c1ccnnc1'] | [['[3*]O/N=C(\\c1ccccc1)c1ccnnc1', '[4*]CCCCC(=O)O', ['3', '4']]] |
Cc1cnc(C(=O)N2CC(C)c3ccccc32)cn1 | {
"ESOL (logS)": -3.5583106000000004,
"LogP": 2.5489200000000007,
"Molecular Weight": 253.30500000000004,
"QED": 0.7842613757089714
} | C15H15N3O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CC(C)c2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CC(C)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
CC1(C)OCC(Cn2ccnc2Cc2cccc(N)c2)O1 | {
"ESOL (logS)": -5.5764386,
"LogP": 2.2076000000000002,
"Molecular Weight": 287.36300000000006,
"QED": 0.8757711883713746
} | C16H21N3O2 | ['[13*]C1COC(C)(C)O1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1cccc(N)c1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1COC(C)(C)O1', ['8', '13']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
CC(=O)c1ccc(N2C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 | {
"ESOL (logS)": -8.781057000000002,
"LogP": 5.2435000000000045,
"Molecular Weight": 474.4600000000001,
"QED": 0.4847446876082864
} | C23H17F3N2O4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CN1C(=O)N([10*])S(=O)(=O)c2ccccc21', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Clc1cc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c(Cl)c1Cl | {
"ESOL (logS)": -6.827195000000001,
"LogP": 7.5064,
"Molecular Weight": 374.8650000000001,
"QED": 0.2929139628860271
} | C12H2Cl6O | ['Clc1cc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c(Cl)c1Cl'] | [] |
CC(C(=O)Nc1nccs1)N(C)Cc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.564880800000001,
"LogP": 2.4737800000000005,
"Molecular Weight": 300.387,
"QED": 0.920712117530144
} | C15H16N4OS | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Cc1cc(NC(=O)CN2CCc3cc(Br)ccc32)on1 | {
"ESOL (logS)": -5.5448054,
"LogP": 2.7467200000000007,
"Molecular Weight": 336.1890000000001,
"QED": 0.9364044095697732
} | C14H14BrN3O2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(Br)ccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(Br)ccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']]] |
COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCC4CC4)c4ccccc43)CC2)C(C)C)c1 | {
"ESOL (logS)": -14.603510200000002,
"LogP": 4.776820000000004,
"Molecular Weight": 548.7280000000003,
"QED": 0.35267236049660494
} | C32H44N4O4 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[3*]O[3*]', '[4*]CCC([4*])C(C)C', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC([4*])C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CCC([4*])C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', ... |
O=C(O)CCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | {
"ESOL (logS)": -13.4302992,
"LogP": 2.3629000000000007,
"Molecular Weight": 355.43100000000004,
"QED": 0.28113267707637946
} | C18H29NO6 | ['[1*]C(=O)CC(=O)CCCCCCCCCCC(=O)O', '[5*]N[5*]', '[15*][C@H]1CCOC1=O'] | [['[1*]C(=O)CC(=O)CCCCCCCCCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCOC1=O', ['5', '15']]] |
COC(=O)c1sccc1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.419713000000002,
"LogP": 2.9109800000000003,
"Molecular Weight": 383.8380000000002,
"QED": 0.37604869432480803
} | C14H10ClN3O4S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1N/N=C(\\C#N)S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1sccc1N/N=C(\\C#N)S(=O)(=O)c1ccc(Cl)cc1', ['6', '14']]] |
CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1 | {
"ESOL (logS)": -7.726295000000001,
"LogP": 4.466600000000003,
"Molecular Weight": 372.63500000000005,
"QED": 0.5875675619006038
} | C16H12Cl3NO3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', ['6', '16']]] |
Cc1c(C)n(-c2cccnc2)c2ncnc(NCCCn3ccnc3)c12 | {
"ESOL (logS)": -7.878596400000001,
"LogP": 3.1310400000000014,
"Molecular Weight": 347.42600000000004,
"QED": 0.5425414814266917
} | C19H21N7 | ['[9*]n1c(C)c(C)c2c([14*])ncnc21', '[16*]c1cccnc1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)c(C)c2c([14*])ncnc21', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[9*]n1c(C)c(C)c2c([14*])ncnc21', '[16*]c1cccnc1', ['9', '16']]] |
NC(=O)Nc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1 | {
"ESOL (logS)": -7.5944222,
"LogP": 3.744200000000001,
"Molecular Weight": 337.351,
"QED": 0.7266767155460376
} | C15H13F2N3O2S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCOC(=O)Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C)n1 | {
"ESOL (logS)": -7.818644200000001,
"LogP": 2.2702400000000003,
"Molecular Weight": 446.5150000000002,
"QED": 0.415641568318414
} | C23H26N8O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2n1C', '[9*]n1nc(C)nc1C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CC([15*])C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[9*]n1nc(C)nc1C', '[14*]c1cc([14*])nc([14*])n1', ['9', '14']], ['[14*]c1nc2ccccc2n1C', '[5*]N1CC([15*])C... |
Cc1ccc(NC(=O)c2csc(COc3ccc(C)cc3)n2)cc1 | {
"ESOL (logS)": -8.200759600000001,
"LogP": 4.5912400000000035,
"Molecular Weight": 338.4320000000001,
"QED": 0.7400008443080781
} | C19H18N2O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(C(=O)Cn2cnc3sccc3c2=O)cc1 | {
"ESOL (logS)": -5.7462868,
"LogP": 2.3495,
"Molecular Weight": 300.33900000000006,
"QED": 0.6939202143555551
} | C15H12N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
CN(C)C/C=C/C(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1 | {
"ESOL (logS)": -13.958130200000003,
"LogP": 5.347500000000004,
"Molecular Weight": 516.6460000000001,
"QED": 0.14162335630006323
} | C28H29FN6OS | ['[5*]N(C)C', '[4*]CC=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']], [... |
CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccccc21 | {
"ESOL (logS)": -4.542904399999999,
"LogP": 1.2723999999999995,
"Molecular Weight": 324.40200000000004,
"QED": 0.9084131008198144
} | C15H20N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC([13*])Oc2ccccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']]] |
O=C([O-])Cc1cccc(CCn2cnc3c2NC=NCC3O)c1.[Na+] | {
"ESOL (logS)": -3.084149400000001,
"LogP": -3.0905999999999985,
"Molecular Weight": 336.32700000000006,
"QED": 0.5636025746770293
} | C16H17N4NaO3 | ['[8*]CC(=O)[O-]', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[9*]n1cnc2c1NC=NCC2O', '[Na+]'] | [['[8*]CC[8*]', '[9*]n1cnc2c1NC=NCC2O', ['8', '9']], ['[8*]CC(=O)[O-]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1ncnc2c1ncn2CCCCO | {
"ESOL (logS)": -3.6708993999999993,
"LogP": 0.18099999999999966,
"Molecular Weight": 207.23699999999994,
"QED": 0.6979003724789009
} | C9H13N5O | ['[9*]n1cnc2c(N)ncnc21', '[8*]CCCCO'] | [['[8*]CCCCO', '[9*]n1cnc2c(N)ncnc21', ['8', '9']]] |
O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.324251000000001,
"LogP": 3.731200000000002,
"Molecular Weight": 351.225,
"QED": 0.7553287496012391
} | C14H11BrN2O2S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N[5*]', '[16*]c1ccc2cc[nH]c2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2cc[nH]c2c1', ['5', '16']]] |
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O | {
"ESOL (logS)": -6.281507199999999,
"LogP": 0.8518999999999997,
"Molecular Weight": 321.421,
"QED": 0.7234438892105943
} | C17H27N3O3 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1O', ['5', '15']], ['[4*]C[8*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1O', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCCC(=O)C1=CCC23CCN(C)C(Cc4ccc(O)cc42)[C@H]3C1 | {
"ESOL (logS)": -7.1518868000000015,
"LogP": 3.9859000000000036,
"Molecular Weight": 339.47900000000004,
"QED": 0.9016846613084699
} | C22H29NO2 | ['CCCCC(=O)C1=CCC23CCN(C)C(Cc4ccc(O)cc42)[C@H]3C1'] | [] |
Nc1ccc(-c2ccc3c(c2)OCCO3)n(C2CC2)c1=O | {
"ESOL (logS)": -4.075021,
"LogP": 2.2036,
"Molecular Weight": 284.315,
"QED": 0.9177799499203562
} | C16H16N2O3 | ['[9*]n1c([14*])ccc(N)c1=O', '[16*]c1ccc2c(c1)OCCO2', '[15*]C1CC1'] | [['[9*]n1c([14*])ccc(N)c1=O', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])ccc(N)c1=O', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O)cc1 | {
"ESOL (logS)": -9.472555000000003,
"LogP": 4.703220000000003,
"Molecular Weight": 423.47200000000015,
"QED": 0.440318222716028
} | C26H21N3O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)O', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=[7*])C(=O)O', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[5*]NC(=[7*])C(=O)O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)Nc1cc(OCC2CC2)cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1 | {
"ESOL (logS)": -18.589182,
"LogP": 6.318100000000006,
"Molecular Weight": 687.5450000000001,
"QED": 0.1118486779955693
} | C30H30Cl2F2N2O8S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*][C@H]([8*])C[8*]', '[16*]c1c(Cl)c[n+]([O-])cc1Cl', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*][C@H]([8*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc... |
COc1cc(C(=O)N(C)CCOCC2CC2)ccc1C | {
"ESOL (logS)": -8.1180554,
"LogP": 2.5022200000000003,
"Molecular Weight": 277.364,
"QED": 0.718805105288149
} | C16H23NO3 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '1... |
CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 | {
"ESOL (logS)": -5.7076512,
"LogP": 3.1221000000000005,
"Molecular Weight": 324.31100000000004,
"QED": 0.7265665256498723
} | C18H13FN2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccc(F)cc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccc(F)cc2c1=O', ['6', '16']]] |
Cc1ccccc1OCC(=O)N(C)CC(=O)N(C)C | {
"ESOL (logS)": -5.5606796,
"LogP": 0.92042,
"Molecular Weight": 264.325,
"QED": 0.794362566537324
} | C14H20N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']]] |
Cc1cc(C)n(-c2ccc(NC(=O)CCC3CCCO3)cn2)n1 | {
"ESOL (logS)": -6.845771000000001,
"LogP": 2.7818400000000008,
"Molecular Weight": 314.389,
"QED": 0.9211169214748784
} | C17H22N4O2 | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(=O)c1c(O)c(Cl)cc2c(C)cc(=O)oc12 | {
"ESOL (logS)": -3.494151200000001,
"LogP": 2.6630200000000013,
"Molecular Weight": 252.65299999999996,
"QED": 0.6258243370137572
} | C12H9ClO4 | ['[6*]C(C)=O', '[16*]c1c(O)c(Cl)cc2c(C)cc(=O)oc12'] | [['[6*]C(C)=O', '[16*]c1c(O)c(Cl)cc2c(C)cc(=O)oc12', ['6', '16']]] |
CC(C)NC(=O)C1Cc2ccccc2N1C(=O)c1ccccc1 | {
"ESOL (logS)": -5.527063200000001,
"LogP": 2.782700000000001,
"Molecular Weight": 308.38100000000003,
"QED": 0.9476386219568975
} | C19H20N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC1CC1NS(=O)(=O)c1c(N)cc(Cl)cc1Cl | {
"ESOL (logS)": -4.985433199999999,
"LogP": 2.2622999999999998,
"Molecular Weight": 295.19100000000003,
"QED": 0.8401442441456611
} | C10H12Cl2N2O2S | ['[15*]C1CC1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(N)cc(Cl)cc1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(N)cc(Cl)cc1Cl', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1C', ['5', '15']]] |
ClCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21 | {
"ESOL (logS)": -8.137832000000003,
"LogP": 5.258200000000005,
"Molecular Weight": 347.93,
"QED": 0.688797201717803
} | C21H30ClNO | ['[5*]N1CCC2(CC1)OC(CCCl)c1ccccc12', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)OC(CCCl)c1ccccc12', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1nc(CC(=O)N2CCN(C(=O)C3CCCCC3)CC2)cs1 | {
"ESOL (logS)": -5.290358199999999,
"LogP": 2.245119999999999,
"Molecular Weight": 335.47300000000007,
"QED": 0.8511619994780212
} | C17H25N3O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCOC(=O)Cc1csc2nc(C(C)CC)cn12 | {
"ESOL (logS)": -6.760856200000001,
"LogP": 3.0149000000000017,
"Molecular Weight": 266.366,
"QED": 0.7813065781522321
} | C13H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1cn2c([14*])csc2n1', '[8*]C(C)CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1cn2c([14*])csc2n1', ['8', '14']], ['[8*]C(C)CC', '[14*]c1cn2c([14*])csc2n1', ['8', '14']]] |
O=c1c(Cl)c(Cl)cnn1-c1cnc2ccccc2n1 | {
"ESOL (logS)": -3.6312756000000004,
"LogP": 2.4825,
"Molecular Weight": 293.11300000000006,
"QED": 0.6912609824143658
} | C12H6Cl2N4O | ['[9*]n1ncc(Cl)c(Cl)c1=O', '[14*]c1cnc2ccccc2n1'] | [['[9*]n1ncc(Cl)c(Cl)c1=O', '[14*]c1cnc2ccccc2n1', ['9', '14']]] |
O=C(CCCCCCCn1cc(-c2ccccc2)nn1)NO | {
"ESOL (logS)": -9.6711366,
"LogP": 2.7911,
"Molecular Weight": 302.37800000000004,
"QED": 0.42388013589223283
} | C16H22N4O2 | ['[8*]CCCCCCCC(=O)NO', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[8*]CCCCCCCC(=O)NO', '[9*]n1cc([14*])nn1', ['8', '9']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1 | {
"ESOL (logS)": -9.273564000000002,
"LogP": 4.587600000000004,
"Molecular Weight": 392.4800000000001,
"QED": 0.5219414169383169
} | C22H20N2O3S | ['[8*]CC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]CC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c... |
CC(NC(=O)NCc1cccnc1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -7.033852200000002,
"LogP": 3.948800000000002,
"Molecular Weight": 324.211,
"QED": 0.894625377181316
} | C15H15Cl2N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCC(=O)c1ccc(N2CCN(C(=O)c3c(F)cccc3F)CC2)c(F)c1 | {
"ESOL (logS)": -8.313444000000002,
"LogP": 4.049100000000004,
"Molecular Weight": 390.40500000000003,
"QED": 0.7235809060802213
} | C21H21F3N2O2 | ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(=O)CCC', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
COc1ccc(C)cc1NC(=O)Cn1cnc2ccsc2c1=O | {
"ESOL (logS)": -5.9008058000000005,
"LogP": 2.4137200000000005,
"Molecular Weight": 329.38100000000003,
"QED": 0.7976189499852407
} | C16H15N3O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccsc2c1=O', ['8', '9']]] |
CCC(C)(CO)NC(=O)C1CC1c1ccccc1Cl | {
"ESOL (logS)": -6.737095600000001,
"LogP": 2.720700000000001,
"Molecular Weight": 281.783,
"QED": 0.8717995433823508
} | C15H20ClNO2 | ['[4*]C(C)(CC)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CC)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1Cl', ['15', '16']]] |
Cc1ccsc1CN(C)C(=O)c1ccccc1NC(=O)NC(C)C | {
"ESOL (logS)": -7.782832200000001,
"LogP": 3.858620000000002,
"Molecular Weight": 345.4680000000001,
"QED": 0.8642697856760395
} | C18H23N3O2S | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']... |
CC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CC)c5)cc4)cc3)cc2)c1 | {
"ESOL (logS)": -13.868855200000004,
"LogP": 5.310600000000004,
"Molecular Weight": 614.7060000000004,
"QED": 0.15925383893941136
} | C36H34N6O4+2 | ['[16*]c1ccc[n+](CC)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc[n+](CC)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc[n+](CC)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', [... |
CNS(=O)(=O)c1ccc(CCC(=O)NC(C)c2ccncc2)cc1 | {
"ESOL (logS)": -7.911938999999999,
"LogP": 1.7996999999999992,
"Molecular Weight": 347.44,
"QED": 0.7992904509252421
} | C17H21N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)Nc1cccc2c(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)ccnc12 | {
"ESOL (logS)": -10.4564868,
"LogP": 7.541800000000003,
"Molecular Weight": 532.4440000000001,
"QED": 0.2375704100391359
} | C26H18F6N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccnc2c([16*])cccc12', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc2c([16*])cccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16... |
CC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3)cc21 | {
"ESOL (logS)": -4.928068400000001,
"LogP": 3.239600000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.8931435217832591
} | C17H17N3O2 | ['[1*]C(C)=O', '[5*]N1CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Br)c1 | {
"ESOL (logS)": -8.341136000000002,
"LogP": 6.434320000000004,
"Molecular Weight": 521.2120000000002,
"QED": 0.2516993130757748
} | C24H15Br2N3O | ['[9*]n1c(C)nc2c([14*])nc3ccccc3c2c1=O', '[16*]c1ccc(Br)cc1', '[16*]c1cccc(Br)c1'] | [['[9*]n1c(C)nc2c([14*])nc3ccccc3c2c1=O', '[16*]c1cccc(Br)c1', ['9', '16']], ['[9*]n1c(C)nc2c([14*])nc3ccccc3c2c1=O', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CN(C)S(=O)(=O)c1ccccc1-c1ccccn1 | {
"ESOL (logS)": -4.7477778,
"LogP": 1.9989000000000001,
"Molecular Weight": 262.334,
"QED": 0.849748508859855
} | C13H14N2O2S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', '[14*]c1ccccn1'] | [['[5*]N(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[14*]c1ccccn1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['14', '16']]] |
NC1CCCN(c2ccccc2F)C1=O | {
"ESOL (logS)": -2.4793372,
"LogP": 1.2798000000000003,
"Molecular Weight": 208.236,
"QED": 0.755273419306028
} | C11H13FN2O | ['[10*]N1CCCC(N)C1=O', '[16*]c1ccccc1F'] | [['[10*]N1CCCC(N)C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
CCn1cc(CN(C)C(=O)Nc2ccccc2C(F)(F)F)cn1 | {
"ESOL (logS)": -6.818187400000001,
"LogP": 3.585700000000002,
"Molecular Weight": 326.322,
"QED": 0.9333770580335423
} | C15H17F3N4O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ... |
Cc1ccn(CC(=O)Nc2ccccc2OC(F)F)c(=O)c1C#N | {
"ESOL (logS)": -6.639577800000001,
"LogP": 2.2685000000000004,
"Molecular Weight": 333.2940000000001,
"QED": 0.9095615078615231
} | C16H13F2N3O3 | ['[9*]n1ccc(C)c(C#N)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(C)c(C#N)c1=O', ['8', '9']]] |
Cc1oc(-c2ccccc2)nc1C(=O)NCC1(C(N)=O)CCOCC1 | {
"ESOL (logS)": -6.2539842000000005,
"LogP": 1.6619199999999996,
"Molecular Weight": 343.38300000000015,
"QED": 0.8583439286937918
} | C18H21N3O4 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -5.7900979999999995,
"LogP": 2.5015,
"Molecular Weight": 281.31499999999994,
"QED": 0.7718094279528054
} | C16H15N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCOc1ccccc1CN(C)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -7.475242200000002,
"LogP": 3.6208800000000023,
"Molecular Weight": 309.369,
"QED": 0.9170350328995917
} | C18H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]... |
COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1N | {
"ESOL (logS)": -5.451035600000001,
"LogP": 3.1831000000000005,
"Molecular Weight": 276.72300000000007,
"QED": 0.846418413830414
} | C14H13ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
CC(C)CN(C)C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl | {
"ESOL (logS)": -7.562885000000001,
"LogP": 3.597900000000002,
"Molecular Weight": 325.84000000000003,
"QED": 0.8685449470200068
} | C16H24ClN3O2 | ['[4*]CC(C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1'... |
CCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3ccco3)nc12 | {
"ESOL (logS)": -8.292264200000002,
"LogP": 3.8995000000000024,
"Molecular Weight": 325.41600000000005,
"QED": 0.7441588808993733
} | C18H23N5O | ['[8*]CCC', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', '[5*]N[5*]', '[4*]C(C)C', '[7*]=Cc1ccco1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', ['5', '14']], ['[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]CCC', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', ['8', '14']]] |
COc1cccc(C(=O)N2CCOc3cc(F)ccc32)c1F | {
"ESOL (logS)": -4.912674000000001,
"LogP": 3.0126000000000017,
"Molecular Weight": 305.28,
"QED": 0.8558939056742362
} | C16H13F2NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCOc2cc(F)ccc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2cc(F)ccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
Cc1ccccc1N1CCN(C(=O)c2cccc3ccnn23)C(C)C1 | {
"ESOL (logS)": -5.0154032000000015,
"LogP": 2.9936200000000017,
"Molecular Weight": 334.42300000000006,
"QED": 0.7233090749098064
} | C20H22N4O | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])C(C)C1', '[1*]C([6*])=O', '[14*]c1cccc2ccnn12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc2ccnn12', ['6', '14']]] |
Cc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl | {
"ESOL (logS)": -9.958326000000001,
"LogP": 3.113420000000002,
"Molecular Weight": 445.9470000000002,
"QED": 0.4990480319133637
} | C23H28ClN3O4 | ['[16*]c1ccc(C)cc1', '[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CNCC2', 'Cl'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CNCC2', ['5', '16']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCC(OC)C(=O)Nc1cc(C)nn1CCC#N | {
"ESOL (logS)": -6.361153399999999,
"LogP": 1.4687,
"Molecular Weight": 250.30199999999996,
"QED": 0.8286348158163147
} | C12H18N4O2 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[8*]CCC#N'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[8*]CCC#N', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)... | {
"ESOL (logS)": -67.96014440000006,
"LogP": -6.777159999999877,
"Molecular Weight": 2471.895999999998,
"QED": 0.011097276904762726
} | C116H179N31O29 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]'... |
CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O | {
"ESOL (logS)": -6.686735800000001,
"LogP": 2.44362,
"Molecular Weight": 344.3960000000001,
"QED": 0.5646724799508721
} | C16H16N4O3S | ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CC(=O)N[C@@H]1[C@@H](NC(=N)NC(=O)CCc2ccccc2Br)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | {
"ESOL (logS)": -8.168391300000003,
"LogP": -1.0230299999999974,
"Molecular Weight": 543.3710000000001,
"QED": 0.14173258318697252
} | C21H27BrN4O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', '[5*]NC(=N)N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1Br', '[8*][C@H](O)[C@H](O)CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]NC(=N)N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[5*]NC(=N)N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[8*][C@H](O)[C@H](O)CO', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*... |
CN(C)C(=O)c1cccc(C(F)(F)F)c1OC1CC1 | {
"ESOL (logS)": -5.4796668,
"LogP": 2.9484000000000012,
"Molecular Weight": 273.254,
"QED": 0.8470375793760502
} | C13H14F3NO2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', '[8*]C(F)(F)F', '[3*]O[3*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
CN(C(=O)CC1CCCCC1)[C@@H]1CCN(c2ccccc2)C1=O | {
"ESOL (logS)": -6.646500800000002,
"LogP": 3.2207000000000017,
"Molecular Weight": 314.42900000000003,
"QED": 0.8559367973978744
} | C19H26N2O2 | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[10*]N1CC[C@@H]([15*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[10*]N1CC[C@@H]([15*])C1=O', ['5', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[10*]N1CC[C@@H]([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCOCCOCCOCC1 | {
"ESOL (logS)": -5.438944600000005,
"LogP": 2.7689400000000015,
"Molecular Weight": 457.5020000000004,
"QED": 0.6769169567136444
} | C24H28FN3O5 | ['[7*]=Cc1[nH]c(C)c([16*])c1C', '[7*]=C1C(=O)Nc2ccc(F)cc21', '[1*]C([6*])=O', '[5*]N1CCOCCOCCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCCOCCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[7*]=Cc1[nH]c(C)c([16*])c1C', ['6', '16']], ['[7*]=Cc1[nH]c(C)c([16*])c1C', '[7*]=C1C(=O)Nc2ccc(F)cc21', ['7', '7']]] |
O=C1c2cc(-c3ccccc3)nn2CCN1CCN1CCOCC1 | {
"ESOL (logS)": -5.336683000000001,
"LogP": 1.3380999999999996,
"Molecular Weight": 326.40000000000015,
"QED": 0.8507043312853304
} | C18H22N4O2 | ['[10*]N1CCn2nc([14*])cc2C1=O', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCn2nc([14*])cc2C1=O', ['8', '10']], ['[10*]N1CCn2nc([14*])cc2C1=O', '[16*]c1ccccc1', ['14', '16']]] |
NCCCOc1cc2ncccc2cc1NC(=O)c1csc2cncnc12 | {
"ESOL (logS)": -8.066781000000002,
"LogP": 3.219400000000002,
"Molecular Weight": 379.4450000000001,
"QED": 0.4987099053439196
} | C19H17N5O2S | ['[4*]CCCN', '[3*]O[3*]', '[16*]c1cc2cccnc2cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2cncnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2cccnc2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc2cccnc2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1csc2cncnc12', ['6', '16']]] |
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3c(C)[nH]c4ccccc34)C2=O)c1 | {
"ESOL (logS)": -6.842291600000002,
"LogP": 3.1599200000000014,
"Molecular Weight": 405.41000000000014,
"QED": 0.5129762482060988
} | C22H19N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[7*]=Cc1c(C)[nH]c2ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[7*]=Cc1c(C)[nH]c2ccccc12', ['7', '7']], ['[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
N#Cc1cnn(-c2cccc(C(=O)NC3CCc4ccccc43)c2)c1N | {
"ESOL (logS)": -5.4554104,
"LogP": 2.74348,
"Molecular Weight": 343.39000000000004,
"QED": 0.763972996465349
} | C20H17N5O | ['[9*]n1ncc(C#N)c1N', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1ncc(C#N)c1N', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1sc(C(=O)NC(C)Cn2ccnc2)cc1N | {
"ESOL (logS)": -5.0188384,
"LogP": 1.6537199999999999,
"Molecular Weight": 264.354,
"QED": 0.8816258612195474
} | C12H16N4OS | ['[14*]c1cc(N)c(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(N)c(C)s1', ['6', '14']], ['[4*]C(C)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
COc1cccc(NC(=O)COC(=O)c2ccc(OC)c(F)c2)c1 | {
"ESOL (logS)": -7.612745,
"LogP": 2.6384000000000007,
"Molecular Weight": 333.315,
"QED": 0.8228072500938453
} | C17H16FNO5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
N=C(N)c1nc(N)n(C2OC(CO)C(O)[C@@H]2O)n1 | {
"ESOL (logS)": -0.6272737000000004,
"LogP": -3.244129999999999,
"Molecular Weight": 258.238,
"QED": 0.2416709326383888
} | C8H14N6O4 | ['[9*]n1nc(C(=N)N)nc1N', '[13*]C1OC([13*])[C@@H](O)C1O', '[8*]CO'] | [['[8*]CO', '[13*]C1OC([13*])[C@@H](O)C1O', ['8', '13']], ['[9*]n1nc(C(=N)N)nc1N', '[13*]C1OC([13*])[C@@H](O)C1O', ['9', '13']]] |
Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2F)c1 | {
"ESOL (logS)": -7.366144400000002,
"LogP": 3.800720000000001,
"Molecular Weight": 435.43400000000025,
"QED": 0.5085035146080017
} | C23H19F2N5O2 | ['[16*]c1cc(C)ccc1F', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1c2c(c3ncnc(N)c31)COC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)ccc1F', ['8', '16']], ['[9*]n1c2c(c3ncnc(N)c31)COC2', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
O=C(N/N=C/c1ccc(OCc2ccccc2C(F)(F)F)cc1)c1ccc(O)c(O)c1 | {
"ESOL (logS)": -9.229853400000001,
"LogP": 4.459500000000004,
"Molecular Weight": 430.38200000000006,
"QED": 0.30599137373088403
} | C22H17F3N2O4 | ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc(O)c(O)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)C[C@@H]21 | {
"ESOL (logS)": -7.373279400000002,
"LogP": 3.4465800000000018,
"Molecular Weight": 472.57000000000016,
"QED": 0.4913387066233533
} | C26H24N4O3S | ['[3*]OC', '[5*]N1C[C@@H]2CCc3c([16*])cccc3[C@@H]2C1', '[4*]CC[8*]', '[9*]n1c(=O)[nH]c2c(sc3cc(C#N)ccc32)c1=O'] | [['[3*]OC', '[5*]N1C[C@@H]2CCc3c([16*])cccc3[C@@H]2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1C[C@@H]2CCc3c([16*])cccc3[C@@H]2C1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)[nH]c2c(sc3cc(C#N)ccc32)c1=O', ['8', '9']]] |
CCOc1ccc(NC(=O)[C@H](C)N(C)C)cc1 | {
"ESOL (logS)": -5.98471,
"LogP": 1.9739,
"Molecular Weight": 236.315,
"QED": 0.8495491498783253
} | C13H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Nc1ccccc1NC(=O)c1ccc(CNc2ccccc2/N=N/c2ccccc2)cc1 | {
"ESOL (logS)": -11.230942800000003,
"LogP": 6.548600000000005,
"Molecular Weight": 421.5040000000001,
"QED": 0.23334010954387627
} | C26H23N5O | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1/N=N/c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1/N=N/c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NCc1ccco1 | {
"ESOL (logS)": -6.1076558,
"LogP": 1.8538999999999997,
"Molecular Weight": 300.274,
"QED": 0.5718307771462797
} | C14H12N4O4 | ['[1*]C(=O)C[8*]', '[9*]n1ncc2cc([N+](=O)[O-])ccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2cc([N+](=O)[O-])ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C=CCOC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -6.736936400000001,
"LogP": 2.0947000000000005,
"Molecular Weight": 345.3670000000001,
"QED": 0.6055297356979438
} | C15H17F2NO4S | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)c(F)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C[C@@H](NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)O | {
"ESOL (logS)": -10.3190916,
"LogP": -0.30259999999999915,
"Molecular Weight": 416.40800000000013,
"QED": 0.1730276670834545
} | C16H20N2O9S | ['[4*][C@H](C=O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['5', '12']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc(O)c([16*])c1', ['6', '16']]] |
Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(C(C)C)nc2OCCOc2ncc(Br)cn2)cc1 | {
"ESOL (logS)": -14.828677400000007,
"LogP": 6.6840200000000065,
"Molecular Weight": 640.6040000000004,
"QED": 0.19091483763789074
} | C30H34BrN5O4S | ['[16*]c1ccc(C)cc1', '[14*]c1nc([14*])c([16*])c([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C', '[8*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncc(Br)cn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncc(Br)cn1', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14... |
CCN(CC)C(=O)C(C)NC(=O)c1cc(C)on1 | {
"ESOL (logS)": -5.391395999999999,
"LogP": 0.9697199999999995,
"Molecular Weight": 253.30199999999996,
"QED": 0.8480168757693097
} | C12H19N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
COc1ccc(-c2n[nH]cc2CN2CCc3ccccc3C2)cc1F | {
"ESOL (logS)": -7.010968600000002,
"LogP": 3.782700000000003,
"Molecular Weight": 337.3980000000001,
"QED": 0.7875544873172999
} | C20H20FN3O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)CCl)cc1 | {
"ESOL (logS)": -9.209983600000001,
"LogP": 2.2616200000000006,
"Molecular Weight": 379.8650000000001,
"QED": 0.5632030128484583
} | C18H18ClNO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)C(=O)CCl', '[16*]c1ccccc1'] | [['[4*][C@@H](C[8*])C(=O)C(=O)CCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*][C@@H](C[8*])C(=O)C(=O)CCl', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc2sc(N(C[C@H]3CCCO3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12 | {
"ESOL (logS)": -9.998658400000004,
"LogP": 4.429000000000004,
"Molecular Weight": 427.4820000000001,
"QED": 0.40891664885042245
} | C21H21N3O5S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[... |
CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C(=O)OC | {
"ESOL (logS)": -10.433952800000004,
"LogP": 5.461580000000005,
"Molecular Weight": 371.47700000000015,
"QED": 0.6047947738505028
} | C22H29NO4 | ['[4*]C(CC)CC', '[3*]O[3*]', '[14*]c1nc(C)cc([16*])c1[16*]', '[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc([16*])c1[16*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)cc([16*])c1[16*]', ['6', '16']]] |
CC1CCCN(C(=O)CN(CCC#N)Cc2ccco2)C1 | {
"ESOL (logS)": -7.230031199999999,
"LogP": 2.25378,
"Molecular Weight": 289.379,
"QED": 0.8056298162490907
} | C16H23N3O2 | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1C | {
"ESOL (logS)": -7.038860800000002,
"LogP": 3.6988400000000023,
"Molecular Weight": 350.41800000000006,
"QED": 0.7803051217813388
} | C21H22N2O3 | ['[16*]c1ccc(C)c(C)c1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1c([16*])c2ccccc2n1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C', ['8', '16']]] |
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