smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56)C(=O)Nc5ccc(C(=O)Nc6cn(C)cc6C(=O)Nc6cn(C)cc6C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n5C)n4)n3)n2)n1 | {
"ESOL (logS)": -62.78572959999999,
"LogP": 6.105899999999992,
"Molecular Weight": 2218.872999999999,
"QED": 0.011613566441165983
} | C103H133ClN26O26S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O... | [['[1*]C(C)=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']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(... |
Cc1ncn(Cc2ccc(S(N)(=O)=O)cc2)c1C#N | {
"ESOL (logS)": -3.855297199999999,
"LogP": 0.7588999999999999,
"Molecular Weight": 276.32099999999997,
"QED": 0.8934815594210919
} | C12H12N4O2S | ['[9*]n1cnc(C)c1C#N', '[8*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[8*]C[8*]', '[9*]n1cnc(C)c1C#N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1ccc(N2CC(C(=O)NCc3nc(C)cs3)CC2=O)cc1 | {
"ESOL (logS)": -6.042856200000001,
"LogP": 2.429240000000001,
"Molecular Weight": 329.4250000000001,
"QED": 0.9369225898760398
} | C17H19N3O2S | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CC(C)C(=O)NC1CCCOc2ccc(F)cc21 | {
"ESOL (logS)": -4.4513742,
"LogP": 2.811600000000001,
"Molecular Weight": 251.30099999999996,
"QED": 0.8773582051937873
} | C14H18FNO2 | ['[1*]C(=O)C(C)C', '[5*]NC1CCCOc2ccc(F)cc21'] | [['[1*]C(=O)C(C)C', '[5*]NC1CCCOc2ccc(F)cc21', ['1', '5']]] |
C#Cc1cccc(N(CC(=O)NC(=O)NC(C)(C)C)C(C)C)c1 | {
"ESOL (logS)": -6.0049954,
"LogP": 2.5070000000000006,
"Molecular Weight": 315.4170000000001,
"QED": 0.8393495866577771
} | C18H25N3O2 | ['[16*]c1cccc(C#C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C#C)c1', ['5'... |
COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccccc3)nn2)cc1 | {
"ESOL (logS)": -9.2279128,
"LogP": 2.3920000000000003,
"Molecular Weight": 401.444,
"QED": 0.3244739144259462
} | C19H19N3O5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[4*]CCC[8*]', '[3*]OS(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(=O)(=O)c1ccccc1', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(OC)c1OC | {
"ESOL (logS)": -8.4781916,
"LogP": 3.066600000000001,
"Molecular Weight": 331.32800000000015,
"QED": 0.4757850562245439
} | C16H17N3O5 | ['[3*]OC', '[16*]c1cc(C=NNc2ccccc2[N+](=O)[O-])cc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C=NNc2ccccc2[N+](=O)[O-])cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C=NNc2ccccc2[N+](=O)[O-])cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C=NNc2ccccc2[N+](=O)[O-])cc([16*])c1[16*]', ['3', '16']]] |
O=S(=O)(NCc1cccnc1)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.683567400000001,
"LogP": 2.2135,
"Molecular Weight": 282.75200000000007,
"QED": 0.9352668139119522
} | C12H11ClN2O2S | ['[12*]S(=O)(=O)c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1[nH]ncc1S(=O)(=O)NCc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.6063708,
"LogP": 1.9891199999999998,
"Molecular Weight": 303.746,
"QED": 0.9067807820194449
} | C11H11ClFN3O2S | ['[12*]S(=O)(=O)c1cn[nH]c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -14.424415800000006,
"LogP": 7.473700000000008,
"Molecular Weight": 635.8040000000002,
"QED": 0.22961498034598166
} | C34H37NO7S2 | ['[16*]c1cc([16*])c(C)cc1[16*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[8*]CC[8*]', '[16*]c1ccc(O)cc1', '[8*]C(C)C', '[8*]C(C)(C)C', '[3*]OS(=O)(=O)c1ccc(C#N)cc1'] | [['[3*]OS(=O)(=O)c1ccc(C#N)cc1', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[8*]CC[8*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(C)C', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16'... |
CCCCCCCCCCN1CC2CN(CCCCCCCCCC)CC(C1)C2(C)C | {
"ESOL (logS)": -20.86302940000001,
"LogP": 8.15760000000001,
"Molecular Weight": 434.79700000000037,
"QED": 0.2007125728708335
} | C29H58N2 | ['[4*]CCCCCCCCCC', '[5*]N1CC2CN([5*])CC(C1)C2(C)C', '[4*]CCCCCCCCCC'] | [['[4*]CCCCCCCCCC', '[5*]N1CC2CN([5*])CC(C1)C2(C)C', ['4', '5']], ['[4*]CCCCCCCCCC', '[5*]N1CC2CN([5*])CC(C1)C2(C)C', ['4', '5']]] |
NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)CC1 | {
"ESOL (logS)": -6.104681000000001,
"LogP": 3.4060000000000015,
"Molecular Weight": 348.85500000000013,
"QED": 0.9234110280899386
} | C17H17ClN2O2S | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1ccc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
O=C(c1ccco1)N1CCN(c2ncnc3sccc23)CC1 | {
"ESOL (logS)": -4.288515000000002,
"LogP": 2.2467000000000006,
"Molecular Weight": 314.3700000000001,
"QED": 0.7257743641765587
} | C15H14N4O2S | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": 0.2645781999999999,
"LogP": -2.1512999999999995,
"Molecular Weight": 178.184,
"QED": 0.3673293143395137
} | C7H14O5 | ['[13*][C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O', ['8', '13']]] |
CCCCC(=O)NCc1cc(-c2ccccc2)no1 | {
"ESOL (logS)": -7.600830200000001,
"LogP": 3.1480000000000015,
"Molecular Weight": 258.321,
"QED": 0.8655488286982825
} | C15H18N2O2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1sc(C)nc1-c1ccc2c(c1)CCN2C | {
"ESOL (logS)": -4.832167200000001,
"LogP": 3.3134200000000025,
"Molecular Weight": 272.373,
"QED": 0.7863411369418751
} | C15H16N2OS | ['[6*]C(C)=O', '[14*]c1nc(C)sc1[14*]', '[16*]c1ccc2c(c1)CCN2C'] | [['[6*]C(C)=O', '[14*]c1nc(C)sc1[14*]', ['6', '14']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1ccc2c(c1)CCN2C', ['14', '16']]] |
CC[C@@H]1N(Cc2ccc(F)cc2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.237230800000003,
"LogP": 3.841000000000003,
"Molecular Weight": 462.48400000000015,
"QED": 0.6509301928017035
} | C22H30F4N2O4 | ['[8*]CC', '[5*]N1CCC[C@]2(CCC(=O)N2[10*])[C@@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[4*]CC[8*]', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC[C@]2(CCC(=O)N2[10*])[C@@H]1[13*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC[C@]2(CCC(=O)N2[10*])[C@@H]1[13*]', ['8', '10']], ['[8*]CC', '[5*]N1CCC[C@]2(CCC(=O)N2[10*])[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Nc1cccc(F)c1F)c1ccc(F)cc1F | {
"ESOL (logS)": -5.059060400000001,
"LogP": 3.495300000000001,
"Molecular Weight": 269.19699999999995,
"QED": 0.8305593511781659
} | C13H7F4NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCCC3)cc2)nc1C | {
"ESOL (logS)": -6.904034900000002,
"LogP": 3.7059900000000026,
"Molecular Weight": 370.5260000000002,
"QED": 0.43466883956260477
} | C19H26N6S | ['[14*]c1nc(C)c(/C(C)=N/NC(=N)N)s1', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCCC1'] | [['[5*]N1CCCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc(C)c(/C(C)=N/NC(=N)N)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C(=O)c2c3c4sc5ccccc5n4c(-c4ccc(C)cc4)nc-3[n+](-c3ccccc3)c2O)cc1 | {
"ESOL (logS)": -10.174266400000008,
"LogP": 7.150940000000008,
"Molecular Weight": 526.6410000000003,
"QED": 0.19571019107747548
} | C33H24N3O2S+ | ['[16*]c1ccc(C)cc1', '[6*]C([6*])=O', '[14*]c1nc2[n+](-c3ccccc3)c(O)c([16*])c-2c2sc3ccccc3n12', '[16*]c1ccc(C)cc1'] | [['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1nc2[n+](-c3ccccc3)c(O)c([16*])c-2c2sc3ccccc3n12', ['6', '16']], ['[14*]c1nc2[n+](-c3ccccc3)c(O)c([16*])c-2c2sc3ccccc3n12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCN(Cc1cccc(NCc2nsc(N(C)C)n2)c1)C(C)=O | {
"ESOL (logS)": -8.253756200000002,
"LogP": 2.584600000000001,
"Molecular Weight": 333.46100000000007,
"QED": 0.8437197992727241
} | C16H23N5OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nsc([14*])n1', '[5*]N(C)C', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nsc([14*])n1', ['8... |
Cc1cn(C2CC(O)C(Cn3nncc3Cn3cnc4c(N)ncnc43)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -4.304480400000003,
"LogP": -1.4446799999999984,
"Molecular Weight": 440.4240000000002,
"QED": 0.3316700022616137
} | C18H20N10O4 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', '[8*]C[8*]', '[9*]n1nncc1[14*]', '[8*]C[8*]', '[9*]n1cnc2c(N)ncnc21'] | [['[8*]C[8*]', '[9*]n1nncc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[13*]C1CC(O)C([13*])O1', ['8', '13']], ['[8*]C[8*]', '[9*]n1nncc1[14*]', ['8', '14']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', ['9', '13']]] |
COCCCC1CCN(Cc2nc(-c3ccccc3)no2)CC1 | {
"ESOL (logS)": -8.771961400000002,
"LogP": 3.375200000000002,
"Molecular Weight": 315.4170000000001,
"QED": 0.7332195384008204
} | C18H25N3O2 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=S(=O)(Cc1ccccc1Cl)NC(CCO)c1cccs1 | {
"ESOL (logS)": -8.623510600000001,
"LogP": 2.944600000000001,
"Molecular Weight": 345.87300000000005,
"QED": 0.810388608980519
} | C14H16ClNO3S2 | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C([8*])CCO', '[14*]c1cccs1'] | [['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C([8*])CCO', '[14*]c1cccs1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(c1nn2ccccc2c1Cl)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.0276098000000005,
"LogP": 2.9501000000000017,
"Molecular Weight": 340.814,
"QED": 0.719884451240942
} | C18H17ClN4O | ['[1*]C([6*])=O', '[14*]c1nn2ccccc2c1Cl', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn2ccccc2c1Cl', ['6', '14']]] |
O=C(CC1CCCCC1)N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1 | {
"ESOL (logS)": -9.309909600000003,
"LogP": 3.6235000000000017,
"Molecular Weight": 419.5330000000002,
"QED": 0.6069655208960193
} | C23H29N7O | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[15*][C@H]1C[C@@H]([15*])C1', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc... |
O=C(CN1CCN(Cc2cccc(F)c2)CC1)Nc1ccccc1F | {
"ESOL (logS)": -7.131729600000002,
"LogP": 2.7211000000000007,
"Molecular Weight": 345.39300000000003,
"QED": 0.9050924013198068
} | C19H21F2N3O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(NC(=O)c2snc(S(C)(=O)=O)c2N)no1 | {
"ESOL (logS)": -3.701327,
"LogP": 0.6775200000000001,
"Molecular Weight": 302.33700000000005,
"QED": 0.8524313274474731
} | C9H10N4O4S2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snc(S(C)(=O)=O)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(S(C)(=O)=O)c1N', ['6', '14']]] |
O=C(CCCc1nc(-c2ccncc2)no1)Nc1ccccc1Cl | {
"ESOL (logS)": -8.3695052,
"LogP": 3.746400000000002,
"Molecular Weight": 342.78600000000006,
"QED": 0.7374896930984117
} | C17H15ClN4O2 | ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cnn(-c2ccncc2NCc2cnc(-c3cccnc3)s2)c1 | {
"ESOL (logS)": -7.507278600000001,
"LogP": 3.7063200000000025,
"Molecular Weight": 348.435,
"QED": 0.5953823580950471
} | C18H16N6S | ['[9*]n1cc(C)cn1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[9*]n1cc(C)cn1', '[16*]c1ccncc1[16*]', ['9', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1 | {
"ESOL (logS)": -5.5866402000000015,
"LogP": 4.094220000000002,
"Molecular Weight": 325.36800000000005,
"QED": 0.5828366033922001
} | C17H12FN3OS | ['[16*]c1ccc(F)cc1C', '[14*]c1csc([14*])n1', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1C', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['14', '16']]] |
COc1cc2[nH]c(C)c(Br)c(=O)c2cc1Cl | {
"ESOL (logS)": -4.312283600000001,
"LogP": 3.261020000000001,
"Molecular Weight": 302.55499999999995,
"QED": 0.878307121231667
} | C11H9BrClNO2 | ['[3*]OC', '[16*]c1cc2[nH]c(C)c(Br)c(=O)c2cc1Cl'] | [['[3*]OC', '[16*]c1cc2[nH]c(C)c(Br)c(=O)c2cc1Cl', ['3', '16']]] |
CC(C)S(=O)(=O)NCc1csc(C2CC2)n1 | {
"ESOL (logS)": -5.9888098,
"LogP": 1.8483,
"Molecular Weight": 260.38399999999996,
"QED": 0.8786321294073025
} | C10H16N2O2S2 | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCc1nc(C)c2c(C)c(C(=O)N(C)C)sc2n1 | {
"ESOL (logS)": -4.309443399999999,
"LogP": 2.5723400000000005,
"Molecular Weight": 263.366,
"QED": 0.8362670459793278
} | C13H17N3OS | ['[8*]CC', '[14*]c1nc(C)c2c(C)c([14*])sc2n1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c2c(C)c([14*])sc2n1', ['6', '14']], ['[8*]CC', '[14*]c1nc(C)c2c(C)c([14*])sc2n1', ['8', '14']]] |
C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1 | {
"ESOL (logS)": -10.468604800000001,
"LogP": 3.1776000000000018,
"Molecular Weight": 553.6640000000001,
"QED": 0.34286608810744734
} | C27H32FN7O3S | ['[4*]C[C@H](C)O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[14*]c1ncc2ccc([14*])n2n1', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[4*]C[C@H](C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc2ccc([14*])n2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ... |
CCN(Cc1cccc(Cl)c1)C(=O)c1cc(OC)cc(OC)c1 | {
"ESOL (logS)": -8.683938000000001,
"LogP": 4.0195000000000025,
"Molecular Weight": 333.81500000000005,
"QED": 0.801094942090551
} | C18H20ClNO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[4*... |
O=C1CC(C(=O)N2CCc3ccccc32)CN1CCc1ccccc1 | {
"ESOL (logS)": -6.4215448,
"LogP": 2.666900000000001,
"Molecular Weight": 334.41900000000004,
"QED": 0.8624150648734461
} | C21H22N2O2 | ['[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCc2ccccc21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(C(=O)N2CCN(C(=S)c3cccnc3)CC2)cc(OC)c1OC.Cl | {
"ESOL (logS)": -7.536784800000002,
"LogP": 2.6627000000000014,
"Molecular Weight": 437.94900000000024,
"QED": 0.6660655678010953
} | C20H24ClN3O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN(C(=S)c2cccnc2)CC1', '[3*]OC', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN(C(=S)c2cccnc2)CC1', ['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']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]... |
O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4ccoc34)cc2)c1 | {
"ESOL (logS)": -10.069034600000004,
"LogP": 5.368000000000005,
"Molecular Weight": 441.4830000000002,
"QED": 0.4352464094351776
} | C27H23NO5 | ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc2ccoc12'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cc... |
CC(NC(=O)Cc1cccs1)C1CN(Cc2ccccc2)CCO1 | {
"ESOL (logS)": -7.784445000000001,
"LogP": 2.696300000000001,
"Molecular Weight": 344.4800000000001,
"QED": 0.8759725419780565
} | C19H24N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C([8*])C', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)Cc1cc(/N=c2\ccn(C)c(C)c2)ccc1O | {
"ESOL (logS)": -7.027783200000002,
"LogP": 3.113320000000002,
"Molecular Weight": 299.418,
"QED": 0.9213279524784467
} | C18H25N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1cc(/N=c2\\ccn(C)c(C)c2)ccc1O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(/N=c2\\ccn(C)c(C)c2)ccc1O', ['8', '16']]] |
N#Cc1ccc(C(=O)NC(C#N)c2cccc(Cl)c2Cl)nc1 | {
"ESOL (logS)": -5.833703200000001,
"LogP": 3.254760000000002,
"Molecular Weight": 331.1620000000001,
"QED": 0.9346449236520633
} | C15H8Cl2N4O | ['[14*]c1ccc(C#N)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C#N)cn1', ['6', '14']], ['[4*]C([8*])C#N', '[16*]c1cccc(Cl)c1Cl', ['8', '16']]] |
CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 | {
"ESOL (logS)": -9.215472800000008,
"LogP": 4.824820000000005,
"Molecular Weight": 499.65100000000047,
"QED": 0.5776335613600273
} | C32H37NO4 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])C=C[C@@]3(C[C@@]2([15*])C)[C@H]1C5', '[8*]C([8*])O', '[16*]c1cccc(C)c1', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])C=C[C@@]3(C[C@@]2([15*])C)[C@H]1C5', ['3', '15']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])C=C[C@@]3(C[C@@]2([15*])C)[C@H]1C5', ['4', '5']], ['[8*]C([8*])O', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])C=C[C@@]3(C[C@@]2([15*])C)[C@H]1C5'... |
NC(=O)c1ccc(C(=O)OCc2ccccc2F)cn1 | {
"ESOL (logS)": -5.2266142,
"LogP": 1.6766,
"Molecular Weight": 274.251,
"QED": 0.8597211236676313
} | C14H11FN2O3 | ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(CCC(=O)NC(C)c2ccccn2)cc1 | {
"ESOL (logS)": -7.021844600000001,
"LogP": 3.200020000000002,
"Molecular Weight": 268.36,
"QED": 0.9044574182745737
} | C17H20N2O | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O'... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]',... |
Cc1sc2nc(CSc3nncn3Cc3ccco3)[nH]c(=O)c2c1C | {
"ESOL (logS)": -7.231190800000002,
"LogP": 3.126540000000001,
"Molecular Weight": 373.46300000000014,
"QED": 0.540703848299752
} | C16H15N5O2S2 | ['[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
Cc1cc(C)n(CC(=O)Nc2ccc(-n3ccnc3C)cc2)n1 | {
"ESOL (logS)": -5.980751400000001,
"LogP": 2.632760000000001,
"Molecular Weight": 309.37300000000005,
"QED": 0.8054991669904542
} | C17H19N5O | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(CCCn2cc(N)cn2)c(C)n1C(C)C | {
"ESOL (logS)": -6.775711200000002,
"LogP": 3.0973400000000018,
"Molecular Weight": 260.38500000000005,
"QED": 0.8976929319220173
} | C15H24N4 | ['[9*]n1c(C)cc([16*])c1C', '[8*]CCC[8*]', '[9*]n1cc(N)cn1', '[8*]C(C)C'] | [['[8*]CCC[8*]', '[9*]n1cc(N)cn1', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '16']]] |
O=C(NCCCn1ncc2ccccc21)C1CCCO1 | {
"ESOL (logS)": -5.9892912,
"LogP": 1.7215999999999994,
"Molecular Weight": 273.336,
"QED": 0.8439428597485603
} | C15H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ncc2ccccc21', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]CCC[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
CN(C)c1nc(COc2cccc(C(=O)NC3CC3)c2)ns1 | {
"ESOL (logS)": -7.0995314,
"LogP": 2.0752999999999995,
"Molecular Weight": 318.40200000000004,
"QED": 0.883011292929032
} | C15H18N4O2S | ['[5*]N(C)C', '[14*]c1nsc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nsc([14*])n1... |
CCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O | {
"ESOL (logS)": -8.724742200000001,
"LogP": 3.1863000000000015,
"Molecular Weight": 478.28600000000006,
"QED": 0.3374925192109168
} | C20H19IN2O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N/C=C1\\C(=O)NC(=O)c2ccc(I)cc21'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N/C=C1\\C(=O)NC(=O)c2ccc(I)cc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
COCc1nnc(NC(=O)c2cccc(F)c2)s1 | {
"ESOL (logS)": -5.368984,
"LogP": 2.0759,
"Molecular Weight": 267.285,
"QED": 0.9207233156306524
} | C11H10FN3O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(=O)N1CCN(c2ccc(C(=O)Nc3nc(-c4c(F)cccc4F)cs3)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -8.502324600000003,
"LogP": 3.9173000000000027,
"Molecular Weight": 487.4880000000002,
"QED": 0.43175751065477935
} | C22H19F2N5O4S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*... |
C[C@H](S[C@@H]1NN=C(c2cccs2)N1N)C1=NC(=O)C2=C3CC[C@@H](C)C[C@H]3SC2=N1 | {
"ESOL (logS)": -6.835840400000003,
"LogP": 3.163100000000002,
"Molecular Weight": 446.6270000000003,
"QED": 0.6900321059628396
} | C19H22N6OS3 | ['[4*][C@@H](C)C1=NC(=O)C2=C3CC[C@@H](C)C[C@H]3SC2=N1', '[11*]S[11*]', '[13*][C@@H]1NN=C(c2cccs2)N1N'] | [['[4*][C@@H](C)C1=NC(=O)C2=C3CC[C@@H](C)C[C@H]3SC2=N1', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[13*][C@@H]1NN=C(c2cccs2)N1N', ['11', '13']]] |
N#Cc1c(F)cccc1N1CCN(c2cn[nH]c(=O)c2Cl)CC1 | {
"ESOL (logS)": -4.102503200000001,
"LogP": 1.7606799999999998,
"Molecular Weight": 333.75400000000013,
"QED": 0.9059630444911914
} | C15H13ClFN5O | ['[16*]c1cccc(F)c1C#N', '[5*]N1CCN([5*])CC1', '[16*]c1cn[nH]c(=O)c1Cl'] | [['[5*]N1CCN([5*])CC1', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cn[nH]c(=O)c1Cl', ['5', '16']]] |
O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.3204698000000015,
"LogP": 2.3366000000000007,
"Molecular Weight": 320.38900000000007,
"QED": 0.8714301917310393
} | C16H17FN2O2S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)(C)c1ccccc1NC(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -6.972160800000002,
"LogP": 2.8279000000000014,
"Molecular Weight": 319.4490000000001,
"QED": 0.8206775237221378
} | C18H29N3O2 | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C1Nc2cc(-n3cccc3)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 | {
"ESOL (logS)": -10.855860600000007,
"LogP": 6.395700000000006,
"Molecular Weight": 474.60800000000035,
"QED": 0.31820509931091306
} | C31H30N4O | ['[7*]=C1C(=O)Nc2cc([16*])ccc21', '[9*]n1cccc1', '[5*]NC(=[7*])c1ccccc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]NC(=[7*])c1ccccc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C1C(=O)Nc2cc([16*])ccc21', '[5*]NC(=[7*])c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['9', '16']]] |
C#Cc1cccc(NC(=O)N2CCN(C(=O)OCC)CC2)c1 | {
"ESOL (logS)": -4.1679022,
"LogP": 1.9739,
"Molecular Weight": 301.34600000000006,
"QED": 0.8496193082259456
} | C16H19N3O3 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC'] | [['[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*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']]] |
O=C(CN1CCOC(c2nccs2)C1)Nc1nncs1 | {
"ESOL (logS)": -4.770788399999999,
"LogP": 1.0065999999999995,
"Molecular Weight": 311.392,
"QED": 0.9073908911486124
} | C11H13N5O2S2 | ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[14*]c1nccs1', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1nccs1', ['13', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -23.04399280000001,
"LogP": 4.955400000000014,
"Molecular Weight": 1107.434,
"QED": 0.0870088285343465
} | C58H98N4O16 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CCCCC[8*]', '[16*]c1ccc2c(c1)c(=O)c([16*])cn2N(C)C', '[6*]C(=O)O', '[3*]O... | [['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]... |
O=C1c2ccccc2CC12Cc1cc3c(cc1C2)CCC3 | {
"ESOL (logS)": -3.8056096000000017,
"LogP": 3.6993000000000027,
"Molecular Weight": 274.363,
"QED": 0.7156517644813788
} | C20H18O | ['O=C1c2ccccc2CC12Cc1cc3c(cc1C2)CCC3'] | [] |
NC[C@H](O)c1cccc(Cl)c1 | {
"ESOL (logS)": -2.9593103999999997,
"LogP": 1.3320999999999998,
"Molecular Weight": 171.62699999999998,
"QED": 0.7055374669890373
} | C8H10ClNO | ['[8*][C@@H](O)CN', '[16*]c1cccc(Cl)c1'] | [['[8*][C@@H](O)CN', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNCCN(C)C)c(OCC)c2)ccc1OC(=O)CCNCCN(C)C | {
"ESOL (logS)": -23.1855756,
"LogP": 3.6323000000000034,
"Molecular Weight": 680.843,
"QED": 0.05512502226740756
} | C37H52N4O8 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[3*]O[3*]', '[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])... |
O=C(Nc1cccc2[nH]ccc12)C(c1ccccc1)n1cnnn1 | {
"ESOL (logS)": -5.812683,
"LogP": 2.3824999999999994,
"Molecular Weight": 318.34000000000003,
"QED": 0.604471282610408
} | C17H14N6O | ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCN(CCC(C)C)C(CCO)C1 | {
"ESOL (logS)": -10.091911800000002,
"LogP": 3.5429400000000024,
"Molecular Weight": 402.5580000000002,
"QED": 0.7335505567072975
} | C23H35FN4O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]CCC(C)C', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]CCC(C)C', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1cc(C)n2nc(CC(=O)N(C(C)C)C3CCOCC3)nc2n1 | {
"ESOL (logS)": -5.5295772,
"LogP": 1.6996399999999998,
"Molecular Weight": 331.42000000000013,
"QED": 0.8524775183852445
} | C17H25N5O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']]] |
O=C(Nc1cn(CC(=O)N2CCC(NC(c3ccccc3)C(F)(F)F)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 | {
"ESOL (logS)": -14.643029400000003,
"LogP": 5.984100000000005,
"Molecular Weight": 703.0720000000001,
"QED": 0.171944554687892
} | C32H28ClF5N8O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C... |
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -4.783936000000001,
"LogP": 1.37908,
"Molecular Weight": 352.4380000000001,
"QED": 0.889661430171825
} | C20H24N4O2 | ['[5*]N1[C@H](C#N)C[C@@H]2C[C@@H]21', '[1*]C(=O)[C@H]([8*])N', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])N', '[5*]N1[C@H](C#N)C[C@@H]2C[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)[C@H]([8*])N', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.624541200000003,
"LogP": 4.425920000000004,
"Molecular Weight": 455.51800000000026,
"QED": 0.3899574099978096
} | C26H25N5O3 | ['[9*]n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[9*]', '[8*]CCC(C)C', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]CCC(C)C', '[9*]n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCOc1nc(N)c2ncn(C3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1 | {
"ESOL (logS)": -3.882559000000001,
"LogP": -1.1911999999999994,
"Molecular Weight": 325.32500000000005,
"QED": 0.5319092343868339
} | C13H19N5O5 | ['[4*]CCC', '[3*]O[3*]', '[9*]n1cnc2c(N)nc([14*])nc21', '[13*]C1O[C@@H]([13*])[C@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[9*]n1cnc2c(N)nc([14*])nc21', ['3', '14']], ['[8*]CO', '[13*]C1O[C@@H]([13*])[C@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc([14*])nc21', '[13*]C1O[C@@H]([13*])[C@H](O)[C@@H]1O', ['9', '13']]] |
COc1ccc(Cc2nnc(S)n2-c2cc(C)ccc2C)cc1OC | {
"ESOL (logS)": -7.663799800000002,
"LogP": 3.780840000000003,
"Molecular Weight": 355.46300000000014,
"QED": 0.7077865448452656
} | C19H21N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[9*]n1c([14*])nnc1S', '[16*]c1cc(C)ccc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1S', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1c([14*])nnc1S', '[16*]c1cc(C)ccc1C', ['9', '16']]] |
CC(NC(=O)C1CCC(C(C)(C)C)CC1)c1cnn(C)c1 | {
"ESOL (logS)": -5.7762958000000015,
"LogP": 3.4498000000000024,
"Molecular Weight": 291.43899999999996,
"QED": 0.9268760833298127
} | C17H29N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[8*]C(C)(C)C', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCOCCNC(=O)c1ccc2ccccc2c1O | {
"ESOL (logS)": -6.274062000000001,
"LogP": 2.3117000000000005,
"Molecular Weight": 259.305,
"QED": 0.8100395005517675
} | C15H17NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1O', ['6', '16']]] |
COc1cccc(-c2cc(NC(C)=O)n(CCOC(C)=O)n2)c1 | {
"ESOL (logS)": -7.096064999999999,
"LogP": 2.0801999999999996,
"Molecular Weight": 317.345,
"QED": 0.8248676368572648
} | C16H19N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C(C)=O', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[4*]CC[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1c... |
CCCn1c(N)c(NCc2nc(C)no2)c(=O)[nH]c1=O | {
"ESOL (logS)": -4.4461472,
"LogP": -0.16767999999999977,
"Molecular Weight": 280.288,
"QED": 0.6923470569883158
} | C11H16N6O3 | ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CCOC(=O)C(N)CCSc1ncc(C)cn1 | {
"ESOL (logS)": -6.1304272,
"LogP": 1.1576199999999999,
"Molecular Weight": 255.34300000000002,
"QED": 0.4666563301811264
} | C11H17N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(N)CC[4*]', '[11*]S[11*]', '[14*]c1ncc(C)cn1'] | [['[1*]C(=O)C(N)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(N)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncc(C)cn1', ['11', '14']]] |
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCSCC1 | {
"ESOL (logS)": -8.639534600000001,
"LogP": 2.730600000000001,
"Molecular Weight": 391.4930000000003,
"QED": 0.7063675063742898
} | C19H25N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCSCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N1CCSCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O'... |
COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H]1CC[C@@H](CC(=O)C2)O1 | {
"ESOL (logS)": -4.0352450000000015,
"LogP": 2.789200000000001,
"Molecular Weight": 348.39500000000015,
"QED": 0.7860562075116051
} | C19H24O6 | ['[3*]OC', '[16*]c1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H]1CC[C@@H](CC(=O)C2)O1'] | [['[3*]OC', '[16*]c1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H]1CC[C@@H](CC(=O)C2)O1', ['3', '16']]] |
COc1ccc(-c2nc3c(C)cccn3c2C(C)O)cc1 | {
"ESOL (logS)": -5.604647200000001,
"LogP": 3.371620000000002,
"Molecular Weight": 282.343,
"QED": 0.8008388603303155
} | C17H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c(C)cccn2c1[14*]', '[8*]C(C)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)O', '[14*]c1nc2c(C)cccn2c1[14*]', ['8', '14']], ['[14*]c1nc2c(C)cccn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(C)c1ncc(C(=O)NCC2CCCCC2)c(=O)[nH]1 | {
"ESOL (logS)": -5.0344739999999994,
"LogP": 2.3774999999999995,
"Molecular Weight": 291.3949999999999,
"QED": 0.8975069410440099
} | C16H25N3O2 | ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(=O)[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1cc(NC(=O)C(C)Sc2ccccn2)ccc1F | {
"ESOL (logS)": -6.634755200000001,
"LogP": 3.6484200000000016,
"Molecular Weight": 290.363,
"QED": 0.8739681015478097
} | C15H15FN2OS | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CCOC(=O)C1=C(CSc2nncs2)NC(=O)NC1C | {
"ESOL (logS)": -5.6189114,
"LogP": 1.1487,
"Molecular Weight": 314.39200000000005,
"QED": 0.6253646047456553
} | C11H14N4O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
C[N+](C)(C)CC=O | {
"ESOL (logS)": -1.8190183999999998,
"LogP": -0.10850000000000004,
"Molecular Weight": 102.15699999999998,
"QED": 0.35105313794144216
} | C5H12NO+ | ['[5*][N+](C)(C)C', '[4*]CC=O'] | [['[4*]CC=O', '[5*][N+](C)(C)C', ['4', '5']]] |
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 | {
"ESOL (logS)": -11.891301000000004,
"LogP": 5.654600000000005,
"Molecular Weight": 467.5650000000002,
"QED": 0.41965204363639075
} | C30H29NO4 | ['[8*][C@@H](C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[C@H]1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*][C@@H](C#CC)CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16... |
C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C(=O)O)CCCCC3)C[C@@H]21.Cl | {
"ESOL (logS)": -9.807687400000006,
"LogP": 6.631400000000006,
"Molecular Weight": 499.01700000000034,
"QED": 0.49700435313932395
} | C26H34ClF3N2O2 | ['[5*]N1CC[C@@H]2Cc3[nH]c4ccc([16*])cc4c3[C@H](C)[C@H]2C1', '[8*]C(F)(F)F', '[4*]CC[8*]', '[15*]C1([15*])CCCCC1', '[6*]C(=O)O', 'Cl'] | [['[4*]CC[8*]', '[5*]N1CC[C@@H]2Cc3[nH]c4ccc([16*])cc4c3[C@H](C)[C@H]2C1', ['4', '5']], ['[6*]C(=O)O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]C(F)(F)F', '[5*]N1CC[C@@H]2Cc3[nH]c4ccc([16*])cc4c3[C@H](C)[C@H]2C1', ['8', '16']]] |
COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -9.2044896,
"LogP": 3.4041000000000015,
"Molecular Weight": 382.24300000000005,
"QED": 0.7459211417551207
} | C18H17Cl2NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', [... |
CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(SC)cc2)CC1 | {
"ESOL (logS)": -7.464761,
"LogP": 2.0347,
"Molecular Weight": 349.50000000000006,
"QED": 0.7373838092596824
} | C18H27N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c... |
CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O | {
"ESOL (logS)": -7.6311254,
"LogP": 1.7165999999999992,
"Molecular Weight": 472.52700000000016,
"QED": 0.5416408448790335
} | C21H24N6O5S | ['[10*]N1C(=O)NC2(CCCCC2C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O', ['8', '10']]] |
COCCn1nc(C(=O)NC2(c3ccccc3)CCCC2)ccc1=O | {
"ESOL (logS)": -7.3168182,
"LogP": 2.0889999999999995,
"Molecular Weight": 341.4110000000002,
"QED": 0.8730649148901468
} | C19H23N3O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
CCOCc1ccc(NC(=O)NCc2cnn(C)c2C)cc1 | {
"ESOL (logS)": -7.3883772,
"LogP": 2.5867200000000006,
"Molecular Weight": 302.37800000000004,
"QED": 0.8615259931918677
} | C16H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*... |
COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1 | {
"ESOL (logS)": -9.693982600000002,
"LogP": 5.320200000000003,
"Molecular Weight": 396.49300000000005,
"QED": 0.4425387784606602
} | C20H16N2O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[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']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1csc([14*])n1', '... |
Cc1cc(C)nc(NC(=S)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 | {
"ESOL (logS)": -7.3274462000000025,
"LogP": 4.621940000000004,
"Molecular Weight": 422.5200000000001,
"QED": 0.7297793461026779
} | C21H25F3N4S | ['[14*]c1cc(C)cc(C)n1', '[5*]NC(=S)N1CCCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]NC(=S)N1CCCN([5*])CC1', ['4', '5']], ['[5*]NC(=S)N1CCCN([5*])CC1', '[14*]c1cc(C)cc(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H]1CCCC[NH+]1C1CN(C(=O)CN(C)c2ccccc2)C1 | {
"ESOL (logS)": -4.975407400000002,
"LogP": 0.7909000000000022,
"Molecular Weight": 302.442,
"QED": 0.8905826651220005
} | C18H28N3O+ | ['[5*][NH+]1CCCC[C@@H]1C', '[5*]N1CC([15*])C1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*][NH+]1CCCC[C@@H]1C', '[5*]N1CC([15*])C1', ['5', '15']]] |
Cc1cc(C)n(CCC(=O)N(C)Cc2noc(CC(C)C)n2)c(=O)n1 | {
"ESOL (logS)": -7.650912,
"LogP": 1.49034,
"Molecular Weight": 347.4190000000001,
"QED": 0.7530569611766106
} | C17H25N5O3 | ['[9*]n1c(C)cc(C)nc1=O', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CC(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCc1noc(C)c1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 | {
"ESOL (logS)": -5.028718400000001,
"LogP": 1.9061,
"Molecular Weight": 338.36700000000013,
"QED": 0.8524278021754003
} | C18H18N4O3 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccccc1C#N', ['10', '16']]] |
O=C1C[C@@H]2CC[C@H](CN1)N2c1cc(-c2ccccc2F)nc2ccnn12 | {
"ESOL (logS)": -4.609988000000001,
"LogP": 2.3927000000000005,
"Molecular Weight": 351.38500000000005,
"QED": 0.770084821212854
} | C19H18FN5O | ['[5*]N1[C@@H]2CC[C@H]1CC(=O)NC2', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1F'] | [['[5*]N1[C@@H]2CC[C@H]1CC(=O)NC2', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1F', ['14', '16']]] |
CCNC(=O)NC1CCC(OC(=O)c2ccc3c(c2)CCO3)CC1 | {
"ESOL (logS)": -5.982298000000001,
"LogP": 2.4086,
"Molecular Weight": 332.40000000000015,
"QED": 0.8302936056060198
} | C18H24N2O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2', ['6'... |
O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -9.353683000000002,
"LogP": 3.718200000000002,
"Molecular Weight": 515.0350000000002,
"QED": 0.49823212247007126
} | C25H27ClN4O4S | ['[9*]n1ncc([16*])c([16*])c1=O', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[9*]n1ncc([16*])c([16*])c1=O', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[9*]n1ncc([16*])c([16*])c1=O', ['5', '16']], ['[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
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