smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cc(-c2nn(CCc3ccccc3)c3c2CNCC3)nn1 | {
"ESOL (logS)": -5.2372218,
"LogP": 1.5669999999999997,
"Molecular Weight": 308.3890000000001,
"QED": 0.794559376376042
} | C17H20N6 | ['[14*]c1cn(C)nn1', '[9*]n1nc([14*])c2c1CCNC2', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1nc([14*])c2c1CCNC2', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cn(C)nn1', '[9*]n1nc([14*])c2c1CCNC2', ['14', '14']]] |
COc1ncc(Nc2ncc(C(C)(C)C(=O)O)cc2-c2nc(C)nc(N)n2)cc1F | {
"ESOL (logS)": -7.6089742000000005,
"LogP": 2.47272,
"Molecular Weight": 413.4130000000002,
"QED": 0.5498408107419616
} | C19H20FN7O3 | ['[3*]OC', '[14*]c1ncc([16*])cc1F', '[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', '[8*]C(C)(C)C(=O)O', '[14*]c1nc(C)nc(N)n1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1F', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1F', ['5', '16']], ['[8*]C(C)(C)C(=O)O', '[14*]c1ncc([16*])cc1[16*]', ['8', '16']], ['[14*]c1nc(C)nc(N)n1', '[14*]c1ncc([16*])cc1[16*]', ['14', '16']]] |
Cc1noc(C)c1C(=O)Nc1ccccc1N1CCCC1=O | {
"ESOL (logS)": -5.268286200000001,
"LogP": 2.670540000000001,
"Molecular Weight": 299.3300000000001,
"QED": 0.9450725600294403
} | C16H17N3O3 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C | {
"ESOL (logS)": -33.7327143,
"LogP": -3.169090000000007,
"Molecular Weight": 1299.5549999999998,
"QED": 0.011840268932461153
} | C60H94N22O11 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', ... |
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4cc(OC)c(OC)c(OC)c4)[C@@H]2CC[C@]1(O)C3 | {
"ESOL (logS)": -9.676005800000006,
"LogP": 5.670300000000006,
"Molecular Weight": 498.6640000000004,
"QED": 0.455319788319031
} | C29H42N2O5 | ['[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(O)C[C@@]3(CC[C@@H]21)CC4=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(... |
CC[C@]1(C)O/C(=N\[C@@H](CO)C(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[K+] | {
"ESOL (logS)": -6.741468600000004,
"LogP": -2.061599999999995,
"Molecular Weight": 463.59300000000013,
"QED": 0.43951387416416465
} | C20H26KNO7S | ['[8*]CC', '[3*]OC1=C(c2ccc(S(C)(=O)=O)cc2)[C@@]([13*])(C)O/C1=N\\[C@@H](CO)C(=O)[O-]', '[4*]C(C)C', '[K+]'] | [['[3*]OC1=C(c2ccc(S(C)(=O)=O)cc2)[C@@]([13*])(C)O/C1=N\\[C@@H](CO)C(=O)[O-]', '[4*]C(C)C', ['3', '4']], ['[8*]CC', '[3*]OC1=C(c2ccc(S(C)(=O)=O)cc2)[C@@]([13*])(C)O/C1=N\\[C@@H](CO)C(=O)[O-]', ['8', '13']]] |
CC(=O)NCCNC(=O)NCCc1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.1647208,
"LogP": 1.9711999999999994,
"Molecular Weight": 318.20400000000006,
"QED": 0.7019753988251254
} | C13H17Cl2N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[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']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(CCCO)NC(=O)NC(C)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -7.3053694,
"LogP": 1.4737999999999996,
"Molecular Weight": 293.367,
"QED": 0.6134548810133897
} | C15H23N3O3 | ['[4*]C(C)CCCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CS(=O)(=O)c1ccc(NC(=O)Cc2cccc(F)c2)cn1 | {
"ESOL (logS)": -5.5190728,
"LogP": 1.8054000000000001,
"Molecular Weight": 308.334,
"QED": 0.9342590567395698
} | C14H13FN2O3S | ['[16*]c1ccc(S(C)(=O)=O)nc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)nc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(C)(C)OC(=O)n1ccc2c(NC(=O)Cc3nc(N4CCOCC4)cc(=O)[nH]3)cccc21 | {
"ESOL (logS)": -6.542821800000002,
"LogP": 2.5256,
"Molecular Weight": 453.49900000000025,
"QED": 0.6230730806494332
} | C23H27N5O5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)n1ccc2c([16*])cccc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[5*]N1CCOCC1'] | [['[1*]C(=O)n1ccc2c([16*])cccc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)[nH]c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[1*]C(=O)n1ccc2c([16*])cccc21', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1'... |
O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | {
"ESOL (logS)": -3.6281146000000004,
"LogP": 0.10019999999999951,
"Molecular Weight": 434.3530000000002,
"QED": 0.27673348291198957
} | C20H18O11 | ['[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', '[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(O)c(O)c1'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', ['3', '16']], ['[14*]c1oc2cc(O)cc(O)c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1 | {
"ESOL (logS)": -13.729323600000006,
"LogP": 6.465600000000007,
"Molecular Weight": 734.8380000000003,
"QED": 0.24154831611455566
} | C36H45F3N4O7S | ['[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*][C@@H](C)CO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[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*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O',... |
Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccco4)c3)nc2c1 | {
"ESOL (logS)": -8.066681600000003,
"LogP": 5.356540000000003,
"Molecular Weight": 358.39700000000005,
"QED": 0.4989189980351894
} | C22H18N2O3 | ['[14*]c1nc2cc(C)ccc2o1', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[14*]c1nc2cc(C)ccc2o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
Cc1c(N(CCOC(C)(C)C)S(C)(=O)=O)sc2ccccc12 | {
"ESOL (logS)": -7.781504200000001,
"LogP": 3.7908200000000027,
"Molecular Weight": 341.49800000000005,
"QED": 0.8310508799591633
} | C16H23NO3S2 | ['[14*]c1sc2ccccc2c1C', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)(C)C', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1C', ['5', '14']]] |
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1OC(F)F | {
"ESOL (logS)": -6.501410600000001,
"LogP": 3.4110400000000007,
"Molecular Weight": 314.267,
"QED": 0.8088802806160338
} | C13H13F3N4O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']]] |
O=C1CCC2(CCN(c3nccs3)CC2)CN1CC1CCCO1 | {
"ESOL (logS)": -5.404525600000001,
"LogP": 2.5311000000000003,
"Molecular Weight": 335.4730000000002,
"QED": 0.8514605042308542
} | C17H25N3O2S | ['[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[14*]c1nccs1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[14*]c1nccs1', ['5', '14']], ['[8*]C[8*]', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['8', '10']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(COc1ccccc1F)Nc1nnc(-c2ccc(F)cc2F)o1 | {
"ESOL (logS)": -7.307443600000001,
"LogP": 3.171400000000001,
"Molecular Weight": 349.26800000000003,
"QED": 0.7655356520464544
} | C16H10F3N3O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
CN(C)c1ncnc2c1ncn2C | {
"ESOL (logS)": -1.6191671999999997,
"LogP": 0.4292999999999999,
"Molecular Weight": 177.21099999999998,
"QED": 0.6333789592415671
} | C8H11N5 | ['[5*]N(C)C', '[14*]c1ncnc2c1ncn2C'] | [['[5*]N(C)C', '[14*]c1ncnc2c1ncn2C', ['5', '14']]] |
Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1 | {
"ESOL (logS)": -15.701360200000005,
"LogP": 7.617920000000005,
"Molecular Weight": 686.4630000000003,
"QED": 0.14070455375243074
} | C30H27BrCl2N6O2S | ['[9*]n1ccc(=O)c([16*])c1C', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', '[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1c[nH]c([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc(Br)s1'] | [['[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*]c1ncc(Br)s1', ['5', '14']], ['[8*]CCC[8*]', '[9*]n1ccc(=O)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[9*]n1ccc(=O)c([1... |
CC(C)c1nc(C2CCCN2C(=O)C2CSc3ccccc32)no1 | {
"ESOL (logS)": -6.2193824000000015,
"LogP": 3.746000000000003,
"Molecular Weight": 343.45200000000006,
"QED": 0.8493754020445089
} | C18H21N3O2S | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C1CSc2ccccc21'] | [['[1*]C(=O)C1CSc2ccccc21', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']]] |
C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)c1ccc(Br)cc1 | {
"ESOL (logS)": -8.088402400000001,
"LogP": 3.965480000000003,
"Molecular Weight": 373.25,
"QED": 0.8629525965483493
} | C18H17BrN2O2 | ['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CN(Cc1ccccc1)C(=S)SSC(=S)N(C)Cc1ccccc1 | {
"ESOL (logS)": -8.247376000000003,
"LogP": 5.201600000000004,
"Molecular Weight": 392.6400000000001,
"QED": 0.5172086902977013
} | C18H20N2S4 | ['[5*]N(C)C(=S)SSC(=S)N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N(C)C(=S)SSC(=S)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N(C)C(=S)SSC(=S)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1C(C(=O)/C=C/c2cn(-c3cccc(F)c3)nn2)=C(O)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -6.522107800000001,
"LogP": 2.5496000000000008,
"Molecular Weight": 426.4290000000001,
"QED": 0.6430792303176934
} | C20H15FN4O4S | ['[7*]=CC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C', '[7*]=Cc1cn([9*])nn1', '[16*]c1cccc(F)c1'] | [['[7*]=CC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C', '[7*]=Cc1cn([9*])nn1', ['7', '7']], ['[7*]=Cc1cn([9*])nn1', '[16*]c1cccc(F)c1', ['9', '16']]] |
COc1cccc(CN2CCOC(c3ccc(F)c(F)c3)C2)c1OC | {
"ESOL (logS)": -7.6821024000000016,
"LogP": 3.555500000000002,
"Molecular Weight": 349.37700000000007,
"QED": 0.825965391191589
} | C19H21F2NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)c(F)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)c(F)c1', ['13', '16']]] |
CCN1C(=O)Cc2cc(NS(=O)(=O)Cc3cccc(F)c3)ccc21 | {
"ESOL (logS)": -7.122331800000001,
"LogP": 2.6766000000000014,
"Molecular Weight": 348.399,
"QED": 0.9033257007141058
} | C17H17FN2O3S | ['[16*]c1ccc2c(c1)CC(=O)N2CC', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2CC', ['5', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(Cl)nc([C@@H]2CSCCS2)n1 | {
"ESOL (logS)": -3.710583200000001,
"LogP": 2.9595200000000013,
"Molecular Weight": 246.78799999999998,
"QED": 0.7119751475205762
} | C9H11ClN2S2 | ['[14*]c1nc(C)cc(Cl)n1', '[13*][C@@H]1CSCCS1'] | [['[13*][C@@H]1CSCCS1', '[14*]c1nc(C)cc(Cl)n1', ['13', '14']]] |
O=C(Nc1ccc(F)cc1)N1CCN(C(=O)Oc2ccccc2)CC1 | {
"ESOL (logS)": -5.184565600000002,
"LogP": 3.1742000000000017,
"Molecular Weight": 343.35800000000006,
"QED": 0.9109510760509584
} | C18H18FN3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
Cc1cccc(N(CCC(N)=O)Cc2ccccc2F)c1 | {
"ESOL (logS)": -7.757525600000001,
"LogP": 3.0161200000000017,
"Molecular Weight": 286.35,
"QED": 0.8869542123777366
} | C17H19FN2O | ['[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[4*]CCC(N)=O', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCn1c(-c2ccc(C(=O)N3CCOCC3)s2)nc2ccccc21 | {
"ESOL (logS)": -5.898876200000001,
"LogP": 3.257100000000002,
"Molecular Weight": 341.436,
"QED": 0.7345567661253258
} | C18H19N3O2S | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[14*]c1ccc([14*])s1', ['14', '14']]] |
CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.424128400000001,
"LogP": 0.7101000000000001,
"Molecular Weight": 274.317,
"QED": 0.8582982766631233
} | C11H15FN2O3S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
COC(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 | {
"ESOL (logS)": -5.175791800000001,
"LogP": 1.4536999999999998,
"Molecular Weight": 331.2840000000001,
"QED": 0.8377092651102616
} | C15H13N3O6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc(C2=COCCO2)o1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C2=COCCO2)o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccccc1CC(=O)N(C)C(C)c1sc(C)nc1C | {
"ESOL (logS)": -7.474643600000002,
"LogP": 3.5306400000000027,
"Molecular Weight": 318.44200000000006,
"QED": 0.8467357909483381
} | C17H22N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1sc(C)nc1C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
N#Cc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -12.978656000000004,
"LogP": 5.254280000000005,
"Molecular Weight": 455.55800000000016,
"QED": 0.4225422681977657
} | C28H29N3O3 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ... |
C[C@@H](Cc1ccccc1)N(C)C | {
"ESOL (logS)": -4.3791328,
"LogP": 2.1792,
"Molecular Weight": 163.26399999999995,
"QED": 0.6598626291095329
} | C11H17N | ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[4*][C@@H](C)C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCO/N=C1/C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)[C@H]4CC(C)=C(C)C(=O)O4)[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1 | {
"ESOL (logS)": -7.929977000000004,
"LogP": 3.9321000000000037,
"Molecular Weight": 523.6700000000002,
"QED": 0.1904164378820069
} | C31H41NO6 | ['[4*]CC#C', '[3*]O/N=C1/C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1', '[8*]C([8*])(C)O', '[13*][C@H]1CC(C)=C(C)C(=O)O1'] | [['[3*]O/N=C1/C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1', '[4*]CC#C', ['3', '4']], ['[8*]C([8*])(C)O', '[13*][C@H]1CC(C)=C(C)C(=O)O1', ['8', '13']], ['[8*]C([8*])(C)O', '[3*]O/N=C1/C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3[C@@H]3O[C@@H]3[C@@]2(O)C1', ['8', '15']]] |
CCNc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O | {
"ESOL (logS)": -9.330434000000002,
"LogP": 4.2177000000000024,
"Molecular Weight": 492.4650000000002,
"QED": 0.366725920216902
} | C24H19F3N8O | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nc([14*])c2c([16*])ccnc21', '[8*]C(F)(F)F', '[9*]n1cnc([14*])c1', '[16*]c1cccnc1', '[6*]C(N)=O'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c2c([16*])ccnc21', ['8', '14']], ['[9*]n1nc([14*])c2c([16*])ccnc21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1cnc([14*... |
O=C(Nc1nncs1)c1ccc(S(=O)(=O)C(F)F)cc1 | {
"ESOL (logS)": -5.443367800000001,
"LogP": 1.7867,
"Molecular Weight": 319.314,
"QED": 0.9277472107317051
} | C10H7F2N3O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['6', '16']]] |
COc1ccc(F)c(NC(=O)c2cccc3c2OCC(=O)N3)c1 | {
"ESOL (logS)": -5.1480106,
"LogP": 2.4174999999999995,
"Molecular Weight": 316.28800000000007,
"QED": 0.9115327286005234
} | C16H13FN2O4 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']]] |
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(F)(F)F)cc(=O)[nH]1 | {
"ESOL (logS)": -8.0467416,
"LogP": 2.1806,
"Molecular Weight": 460.4780000000001,
"QED": 0.7101761281507454
} | C19H23F3N4O4S | ['[4*]CCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCN(C)CC1', '[14*]c1cc(=O)[nH]c([14*])n1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['14'... |
CNC(=O)c1cccc(C(=O)Nc2cnc3ccccc3n2)c1 | {
"ESOL (logS)": -4.975486,
"LogP": 2.2417,
"Molecular Weight": 306.32500000000005,
"QED": 0.777017283577825
} | C17H14N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(C)n(CCCNc2ncnc3c2NC(=O)CN3)n1 | {
"ESOL (logS)": -5.476763000000001,
"LogP": 1.1561399999999997,
"Molecular Weight": 301.3540000000001,
"QED": 0.717034198203112
} | C14H19N7O | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncnc2c1NC(=O)CN2'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1NC(=O)CN2', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
Clc1ccccc1-c1nnc(Cn2nnc(-c3ccsc3)n2)o1 | {
"ESOL (logS)": -6.396258400000001,
"LogP": 3.1533000000000015,
"Molecular Weight": 344.787,
"QED": 0.5652334155655253
} | C14H9ClN6OS | ['[16*]c1ccccc1Cl', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccsc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(COc1ccc(F)cc1)N1CCN(CCc2ccncc2)CC1 | {
"ESOL (logS)": -7.3965244,
"LogP": 1.9864,
"Molecular Weight": 343.40200000000004,
"QED": 0.8046809113425475
} | C19H22FN3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCNS(=O)(=O)C1CCOCC1Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.6495426,
"LogP": 2.2268999999999997,
"Molecular Weight": 317.83799999999997,
"QED": 0.9057419896862576
} | C14H20ClNO3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['5', '12']], ['[8*]C[8*]', '[12*]S(=O)(=O)C1CCOCC1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)(CCCCCc1sccc1CCCc1ccccc1)C(=O)O | {
"ESOL (logS)": -13.871364400000004,
"LogP": 6.137100000000006,
"Molecular Weight": 358.547,
"QED": 0.49004423887683585
} | C22H30O2S | ['[8*]CCCCCC(C)(C)C(=O)O', '[14*]c1sccc1[16*]', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCCCCC(C)(C)C(=O)O', '[14*]c1sccc1[16*]', ['8', '14']], ['[8*]CCC[8*]', '[14*]c1sccc1[16*]', ['8', '16']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(N)cc3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | {
"ESOL (logS)": -8.188340400000001,
"LogP": 3.8082000000000016,
"Molecular Weight": 490.51200000000034,
"QED": 0.3620254457606301
} | C27H26N2O7 | ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[16*]c1ccc(N)cc1', '[3*]OC'] | [['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[5*]N[C@@H]1c2cc3c(cc2[C@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[16*]c1ccc(N)cc1', ['5', '16']... |
COc1ccc(OCc2nc(C(=O)NC3CCCNC3=O)co2)cc1 | {
"ESOL (logS)": -6.6936789999999995,
"LogP": 1.2705999999999995,
"Molecular Weight": 345.355,
"QED": 0.817270020778114
} | C17H19N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])... |
S=C(Nc1cc(Cl)ccn1)N1CCN(c2cc(Cl)cc(Cl)c2)CC1 | {
"ESOL (logS)": -6.420154000000002,
"LogP": 4.560800000000003,
"Molecular Weight": 401.7500000000001,
"QED": 0.7455825748569078
} | C16H15Cl3N4S | ['[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1cc(Cl)ccn1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1cc(Cl)ccn1', ['5', '14']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']]] |
Nc1cc2c(cc1O)CCCC2 | {
"ESOL (logS)": -1.7554799999999995,
"LogP": 1.8532,
"Molecular Weight": 163.21999999999994,
"QED": 0.45264326792911375
} | C10H13NO | ['Nc1cc2c(cc1O)CCCC2'] | [] |
CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](O)[C@H]12 | {
"ESOL (logS)": -7.115222400000003,
"LogP": 0.560800000000002,
"Molecular Weight": 570.6320000000004,
"QED": 0.19779048771357824
} | C28H42O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1[C@H]2[C@H](O)[C@]3([15*])C[C@H](O)C(C)=C3[C@@H](O)[C@H]([15*])[C@]2(C)[C@@H]([15*])C[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[8*]C(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*]', '[15*][C@H]1[C@H]2[C@H](O)[C@]3([15*])C[C@H](O)C(C)=C3[C@@H](O)[C@H]([15*])[C@]2(C)[C@@H]([15*])C[C@@... |
CC(C)NC(=O)c1nc2ccccc2n1-c1ccccc1 | {
"ESOL (logS)": -5.521057600000001,
"LogP": 3.163700000000002,
"Molecular Weight": 279.343,
"QED": 0.8001843436392125
} | C17H17N3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', ['6', '14']], ['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1', ['9', '16']]] |
O=C(c1cc(Br)n[nH]1)N(Cc1cccc2[nH]ncc12)CC1CCC1 | {
"ESOL (logS)": -7.816597800000003,
"LogP": 3.4910000000000014,
"Molecular Weight": 388.26900000000023,
"QED": 0.7025516573742255
} | C17H18BrN5O | ['[1*]C([6*])=O', '[14*]c1cc(Br)n[nH]1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc2[nH]ncc12', '[4*]C[8*]', '[15*]C1CCC1'] | [['[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*]c1cc(Br)n[nH]1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc2[nH]ncc12', ['8', '16']]] |
Fc1ccc(-c2ccc(NCC3CCCO3)nn2)cc1 | {
"ESOL (logS)": -5.9748962,
"LogP": 2.8736000000000006,
"Molecular Weight": 273.3109999999999,
"QED": 0.9301471032727713
} | C15H16FN3O | ['[16*]c1ccc(F)cc1', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
N#Cc1cc(-c2ccccn2)n(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -4.975861,
"LogP": 3.4593800000000012,
"Molecular Weight": 280.718,
"QED": 0.7221959179405177
} | C15H9ClN4 | ['[9*]n1nc(C#N)cc1[14*]', '[14*]c1ccccn1', '[16*]c1ccccc1Cl'] | [['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)S(=O)(=O)N1CCCC(c2cc(C(=O)NCc3cccnc3)no2)C1 | {
"ESOL (logS)": -7.4592182000000005,
"LogP": 1.9172,
"Molecular Weight": 392.4810000000001,
"QED": 0.8050666353792786
} | C18H24N4O4S | ['[12*]S(=O)(=O)C(C)C', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](OCCS(C)(=O)=O)[C@H](N)C3)ccc2F)c(F)c1 | {
"ESOL (logS)": -12.092580000000003,
"LogP": 4.092400000000002,
"Molecular Weight": 592.6400000000004,
"QED": 0.37969278997994427
} | C28H31F3N4O5S | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[14*]c1ccc(F)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[15*][C@H]1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', '[3*]O[3*]', '[4*]CCS(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCS(C)(=O)=O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C[C@@H](N)[C@@H]([15*])[C@@H](C)C1', ['3', '15']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', [... |
CN(C)CCCNC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl | {
"ESOL (logS)": -9.7019002,
"LogP": 3.053600000000002,
"Molecular Weight": 378.731,
"QED": 0.3161802075807363
} | C16H22Cl3N3O | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
C=C(C)[C@@H]1/C=C/[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](OC(C)=O)[C@H]2/C=C(/C)C(=O)C1 | {
"ESOL (logS)": -5.838316600000002,
"LogP": 4.063100000000003,
"Molecular Weight": 358.4780000000001,
"QED": 0.5515142325540215
} | C22H30O4 | ['[15*][C@H]1[C@H]2/C=C(/C)C(=O)C[C@H](C(=C)C)/C=C/[C@@H](C)C(=O)[C@H]2C[C@H]1C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2/C=C(/C)C(=O)C[C@H](C(=C)C)/C=C/[C@@H](C)C(=O)[C@H]2C[C@H]1C', ['3', '15']]] |
Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12 | {
"ESOL (logS)": -7.320842800000001,
"LogP": 4.306300000000002,
"Molecular Weight": 387.39900000000006,
"QED": 0.41561695603076504
} | C21H17N5O3 | ['[16*]c1cccc2onc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=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*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2onc(N)c... |
Cc1ccc(CCNCc2coc(-c3ccc(Cl)cc3Cl)n2)cc1 | {
"ESOL (logS)": -9.588032000000002,
"LogP": 5.289120000000004,
"Molecular Weight": 361.2720000000001,
"QED": 0.6065329640691991
} | C19H18Cl2N2O | ['[16*]c1ccc(C)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
N#CCCCNc1cc(Cl)c(Cl)cc1Cl | {
"ESOL (logS)": -6.9844034000000015,
"LogP": 4.3624800000000015,
"Molecular Weight": 263.555,
"QED": 0.6468858877060948
} | C10H9Cl3N2 | ['[4*]CCCC#N', '[5*]N[5*]', '[16*]c1cc(Cl)c(Cl)cc1Cl'] | [['[4*]CCCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(Cl)cc1Cl', ['5', '16']]] |
COc1cccc(C(=O)N(Cc2cccc3[nH]ccc23)C2CC2)c1 | {
"ESOL (logS)": -7.836649400000002,
"LogP": 3.9813000000000027,
"Molecular Weight": 320.3920000000001,
"QED": 0.7726109562205992
} | C20H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc2[nH]ccc12', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2[nH]ccc12', ['8', '16']]] |
CCCN(CC1CC1)C(=O)c1cccc(NS(C)(=O)=O)c1 | {
"ESOL (logS)": -8.1423868,
"LogP": 2.3203000000000005,
"Molecular Weight": 310.4190000000001,
"QED": 0.8402213851785454
} | C15H22N2O3S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC... |
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1 | {
"ESOL (logS)": -9.348559800000002,
"LogP": 3.838700000000003,
"Molecular Weight": 480.6740000000002,
"QED": 0.6385261892840893
} | C28H36N2O3S | ['[16*]c1ccc(C#CCC(C)C)cc1', '[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CO', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CO', '[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', ['8', '13']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCCCN2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[16*]c1ccc(C#CCC(C)C)cc1', ['15', '16']]] |
N#CCOc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1 | {
"ESOL (logS)": -5.3674336,
"LogP": 2.7366800000000007,
"Molecular Weight": 319.246,
"QED": 0.7416601115474878
} | C14H8F3N5O | ['[4*]CC#N', '[3*]O[3*]', '[9*]n1ncc2c([14*])nc([14*])nc21', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])nc([14*])nc21', ['3', '14']], ['[8*]C(F)(F)F', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '14']], ['[9*]n1ncc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)C1CCCCO1 | {
"ESOL (logS)": -7.4980150000000005,
"LogP": 2.1863200000000003,
"Molecular Weight": 339.45700000000016,
"QED": 0.7968290310665997
} | C17H25NO4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCS(=O)(=O)c1ccc(C)cc1', '[1*]C([6*])=O', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCCO1', ['6', '13']]] |
CC(C)(C)C(=O)OCSc1nc(-c2cnccn2)no1 | {
"ESOL (logS)": -5.4611482,
"LogP": 2.1654999999999998,
"Molecular Weight": 294.336,
"QED": 0.48108020795289663
} | C12H14N4O3S | ['[1*]C(=O)C(C)(C)C', '[3*]OCS[11*]', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCS[11*]', ['1', '3']], ['[3*]OCS[11*]', '[14*]c1noc([14*])n1', ['11', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
O=C(NNc1ccccn1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.205647000000002,
"LogP": 3.3568000000000024,
"Molecular Weight": 303.365,
"QED": 0.7106719872769549
} | C19H17N3O | ['[8*]C([8*])C(=O)NNc1ccccn1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C([8*])C(=O)NNc1ccccn1', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])C(=O)NNc1ccccn1', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(CCCn2cc(N)cn2)ccc1OC(C)C | {
"ESOL (logS)": -7.656999600000001,
"LogP": 3.1937200000000017,
"Molecular Weight": 273.38000000000005,
"QED": 0.8790319189340101
} | C16H23N3O | ['[16*]c1ccc([16*])c(C)c1', '[8*]CCC[8*]', '[9*]n1cc(N)cn1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1cc(N)cn1', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cccc(O)c2)[C@]1(C)O | {
"ESOL (logS)": -12.541588400000004,
"LogP": 2.592200000000005,
"Molecular Weight": 793.9520000000001,
"QED": 0.1307504252652857
} | C40H63N3O13 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]1(C)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*]... |
Cc1cccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1 | {
"ESOL (logS)": -9.088818800000004,
"LogP": 3.830820000000003,
"Molecular Weight": 439.58100000000036,
"QED": 0.6345144926925433
} | C24H29N3O3S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccc(N(C)C)cc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O | {
"ESOL (logS)": -4.975949400000001,
"LogP": 2.463600000000001,
"Molecular Weight": 424.4970000000001,
"QED": 0.7340892028744448
} | C24H28N2O5 | ['[16*]c1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1', ['5', '16']]] |
c1cncc(-c2nccc(-n3ccnc3)n2)c1 | {
"ESOL (logS)": -3.4603908,
"LogP": 1.7242999999999997,
"Molecular Weight": 223.23900000000003,
"QED": 0.6634319396242625
} | C12H9N5 | ['[16*]c1cccnc1', '[14*]c1ccnc([14*])n1', '[9*]n1ccnc1'] | [['[9*]n1ccnc1', '[14*]c1ccnc([14*])n1', ['9', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(CSc1ccccn1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.033022000000001,
"LogP": 2.8278000000000008,
"Molecular Weight": 287.34000000000003,
"QED": 0.6390165509403927
} | C15H13NO3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ccccn1', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.015795200000001,
"LogP": 2.611300000000001,
"Molecular Weight": 337.851,
"QED": 0.8982107158131836
} | C17H24ClN3O2 | ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
O=C(O)COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 | {
"ESOL (logS)": -8.535639400000004,
"LogP": 3.331000000000002,
"Molecular Weight": 422.4370000000003,
"QED": 0.6906785535861575
} | C23H22N2O6 | ['[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[15*]C1CCCCC1', ['10', '1... |
CCC1CN(Cc2nc3cc(Cl)ccc3n2C)CCO1 | {
"ESOL (logS)": -5.405172600000001,
"LogP": 2.8375000000000012,
"Molecular Weight": 293.7980000000001,
"QED": 0.8716283039534288
} | C15H20ClN3O | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2n1C'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2n1C', ['8', '14']]] |
COC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 | {
"ESOL (logS)": -8.234242600000004,
"LogP": 3.7474000000000025,
"Molecular Weight": 461.51300000000026,
"QED": 0.7265453262815643
} | C23H29F2N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c([14*])nc2C1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c([14*])nc2C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[5*]N1CCc2nc([14*])c([14*])nc2C1', ['5', '14']... |
O=c1[nH]nc(-c2ccc3c(c2)CCC3)c2ccccc12 | {
"ESOL (logS)": -3.9479784,
"LogP": 3.078800000000001,
"Molecular Weight": 262.31199999999995,
"QED": 0.7321875775390874
} | C17H14N2O | ['[14*]c1n[nH]c(=O)c2ccccc12', '[16*]c1ccc2c(c1)CCC2'] | [['[14*]c1n[nH]c(=O)c2ccccc12', '[16*]c1ccc2c(c1)CCC2', ['14', '16']]] |
O=S(=O)(c1ccc2c(c1)CCC2)N1CC(O)C1 | {
"ESOL (logS)": -2.9671176,
"LogP": 0.5405000000000002,
"Molecular Weight": 253.32299999999992,
"QED": 0.8366766238905708
} | C12H15NO3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCC2', '[5*]N1CC(O)C1'] | [['[5*]N1CC(O)C1', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2', ['5', '12']]] |
CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Cl | {
"ESOL (logS)": -10.992931200000003,
"LogP": 4.759300000000003,
"Molecular Weight": 434.93100000000004,
"QED": 0.4036593042212033
} | C23H23ClN6O | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C=O', '[8*]CC', '[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc([14*])c1C=O', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C=O', ['8', '14']], ['[8*]CC', '[9*]n1c([14*])nc([14*])c1C=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])c(Cl)c1', '[1... |
Cn1cc(NC(=O)c2occc2COc2ccccc2)ccc1=O | {
"ESOL (logS)": -6.924931200000001,
"LogP": 2.8096000000000005,
"Molecular Weight": 324.33600000000007,
"QED": 0.7830291673362784
} | C18H16N2O4 | ['[16*]c1ccc(=O)n(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '16']]] |
CCC1(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)C(=O)OC | {
"ESOL (logS)": -9.190073000000002,
"LogP": 3.3037000000000027,
"Molecular Weight": 411.4100000000002,
"QED": 0.22577819512551706
} | C22H21NO7 | ['[8*]CC', '[15*]C1C([15*])([15*])C1([15*])[15*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cccc([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[6*]C([6*])=O', '[15*]C1C([15*])([15*])C1([15*])[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C([15*])([15*])C1([15*])[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C([15*])([15*])C1([15*])[15*]', ['6', '15']], ['[6*]C([6*])=O', '[1... |
COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3s2)cc1 | {
"ESOL (logS)": -6.6399468000000015,
"LogP": 3.498280000000001,
"Molecular Weight": 338.39200000000005,
"QED": 0.7620404493465068
} | C17H14N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(C#N)cc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C#N)cc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c(C(=O)c2ccccc2Br)c1 | {
"ESOL (logS)": -9.550169600000004,
"LogP": 3.9349200000000017,
"Molecular Weight": 535.3500000000003,
"QED": 0.2197815343801334
} | C26H19BrN2O6 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1cc2ccccc2oc1=O', '[6*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
Cc1ccc(NC(=O)CN2CCOCC2C2CC2)c(Cl)c1 | {
"ESOL (logS)": -6.150179400000001,
"LogP": 2.6977200000000012,
"Molecular Weight": 308.80899999999997,
"QED": 0.9296325883461225
} | C16H21ClN2O2 | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
COc1cccc(C2NCCc3c(C)ccc(C)c32)n1 | {
"ESOL (logS)": -4.573380200000001,
"LogP": 2.942140000000001,
"Molecular Weight": 268.35999999999996,
"QED": 0.9090022555766494
} | C17H20N2O | ['[3*]OC', '[14*]c1cccc(C2NCCc3c(C)ccc(C)c32)n1'] | [['[3*]OC', '[14*]c1cccc(C2NCCc3c(C)ccc(C)c32)n1', ['3', '14']]] |
CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CC(=O)O | {
"ESOL (logS)": -11.012949900000008,
"LogP": 0.3545700000000107,
"Molecular Weight": 742.8340000000003,
"QED": 0.08048954377940776
} | C38H46N8O8 | ['[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C1=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[8*]CC(=O)O'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H... |
COCCNC(=O)CN1CCN(c2ccccc2OC)C1=O | {
"ESOL (logS)": -7.036444,
"LogP": 0.6998000000000009,
"Molecular Weight": 307.3500000000001,
"QED": 0.7528430214534879
} | C15H21N3O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
Fc1ccc(C(OCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -11.183814800000004,
"LogP": 5.983000000000006,
"Molecular Weight": 407.50400000000013,
"QED": 0.4774646152692432
} | C26H27F2NO | ['[16*]c1ccc(F)cc1', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc... |
Cn1cc(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 | {
"ESOL (logS)": -7.574227800000001,
"LogP": 3.561000000000001,
"Molecular Weight": 331.4190000000001,
"QED": 0.577074585210132
} | C21H21N3O | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1cc(N)ccc1NC(=O)COc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.528473800000001,
"LogP": 3.601700000000001,
"Molecular Weight": 341.1940000000001,
"QED": 0.815218649123301
} | C15H14Cl2N2O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']]] |
CC(NC(=O)Nc1c(F)cccc1F)C(=O)N1CCCCC1C | {
"ESOL (logS)": -5.624979800000001,
"LogP": 2.8758000000000017,
"Molecular Weight": 325.3590000000001,
"QED": 0.8975181545700991
} | C16H21F2N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[5*]N1CCCCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COc1ccc2[nH]c(C)cc(=NN=Cc3cc(C)ccc3O)c2c1 | {
"ESOL (logS)": -5.819812200000001,
"LogP": 3.433740000000002,
"Molecular Weight": 321.38000000000005,
"QED": 0.572935731779072
} | C19H19N3O2 | ['[3*]OC', '[16*]c1ccc2[nH]c(C)cc(=NN=Cc3cc(C)ccc3O)c2c1'] | [['[3*]OC', '[16*]c1ccc2[nH]c(C)cc(=NN=Cc3cc(C)ccc3O)c2c1', ['3', '16']]] |
COc1ccccc1NC(=O)Nc1ccnn1C1CCCCC1 | {
"ESOL (logS)": -6.898978800000003,
"LogP": 4.040900000000002,
"Molecular Weight": 314.38900000000024,
"QED": 0.8945763541802446
} | C17H22N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
Cc1[nH]ncc1CCCNC(=O)N(C)CCc1ccc(F)cc1 | {
"ESOL (logS)": -8.414624799999999,
"LogP": 2.6739200000000007,
"Molecular Weight": 318.39599999999996,
"QED": 0.7711250408314296
} | C17H23FN4O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc2nc(C(=O)N(C)C3(C#N)CCC3)cn12 | {
"ESOL (logS)": -4.081014,
"LogP": 2.1610000000000005,
"Molecular Weight": 268.31999999999994,
"QED": 0.8381478695154839
} | C15H16N4O | ['[14*]c1cn2c(C)cccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1(C#N)CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1', ['6', '14']]] |
CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O | {
"ESOL (logS)": -8.208325600000006,
"LogP": 5.436500000000007,
"Molecular Weight": 513.7630000000005,
"QED": 0.46922589539108706
} | C32H51NO4 | ['[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1', ['6', '15']]] |
CNC(=O)c1oc(-c2ccc(Cl)cc2)nc1C | {
"ESOL (logS)": -4.2879496,
"LogP": 2.6630200000000004,
"Molecular Weight": 250.685,
"QED": 0.8915608944101684
} | C12H11ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[14*]c1nc(C)c([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCSc1nnc(SCC(=O)N(C)Cc2cccs2)s1 | {
"ESOL (logS)": -8.881597000000001,
"LogP": 3.4623000000000026,
"Molecular Weight": 345.53999999999996,
"QED": 0.7192191831184427
} | C12H15N3OS4 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['1... |
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