smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -12.400271400000001,
"LogP": 7.895900000000004,
"Molecular Weight": 581.9120000000003,
"QED": 0.17771509161274807
} | C28H19Cl3N4O2S | ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[14*... |
CC(NC(=O)Nc1ccc(C#N)c(Cl)c1)c1nnc2ccccn12 | {
"ESOL (logS)": -5.6871592,
"LogP": 3.137080000000001,
"Molecular Weight": 340.774,
"QED": 0.7652604372793502
} | C16H13ClN6O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1ccc(NC(=O)c2ccc(O)c(Cl)c2)cc1NC(C)=O | {
"ESOL (logS)": -6.470392800000001,
"LogP": 3.264900000000001,
"Molecular Weight": 334.75900000000007,
"QED": 0.8004280978076204
} | C16H15ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
CCC(C)NC(=O)CN1C(=O)C(C)(C)Nc2ccccc21 | {
"ESOL (logS)": -5.611341799999999,
"LogP": 2.138399999999999,
"Molecular Weight": 289.379,
"QED": 0.8924418606254647
} | C16H23N3O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C(C)(C)Nc2ccccc21'] | [['[1*]C(=O)CN1C(=O)C(C)(C)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']]] |
COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccccc1)C(C)=O | {
"ESOL (logS)": -14.592884400000003,
"LogP": 4.915600000000004,
"Molecular Weight": 511.6220000000003,
"QED": 0.2643666275418204
} | C31H33N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', '[1*]C(C)=O'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*... |
Cc1nc(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)n[nH]1 | {
"ESOL (logS)": -5.0187572,
"LogP": 2.2601199999999992,
"Molecular Weight": 343.3680000000001,
"QED": 0.7561736912974804
} | C15H13N5O3S | ['[14*]c1n[nH]c(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Cc1ccc(C)c(NS(=O)(=O)c2cc(C(N)=O)ccc2C)c1 | {
"ESOL (logS)": -6.0263504,
"LogP": 2.5115600000000002,
"Molecular Weight": 318.398,
"QED": 0.9073892035738772
} | C16H18N2O3S | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[6*]C(N)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['6', '16']]] |
Cc1ccc(CN2CCN(Cc3cn(C(C)C)c4ccccc34)CC2CCO)o1 | {
"ESOL (logS)": -9.717616000000003,
"LogP": 4.192420000000005,
"Molecular Weight": 395.5470000000002,
"QED": 0.6514377103843123
} | C24H33N3O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[9*]n1cc([16*])c2ccccc21', '[8*]C(C)C', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]C(C)C', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '1... |
Nc1ccc2oc(=O)n(CC(F)(F)F)c2c1 | {
"ESOL (logS)": -2.7849682000000007,
"LogP": 1.739,
"Molecular Weight": 232.16099999999997,
"QED": 0.76152038593938
} | C9H7F3N2O2 | ['[9*]n1c(=O)oc2ccc(N)cc21', '[8*]CC(F)(F)F'] | [['[8*]CC(F)(F)F', '[9*]n1c(=O)oc2ccc(N)cc21', ['8', '9']]] |
CCCc1oc(C(=O)O)cc1CN1CCOCC1 | {
"ESOL (logS)": -5.8908226,
"LogP": 1.7625000000000002,
"Molecular Weight": 253.29799999999992,
"QED": 0.8659702705630634
} | C13H19NO4 | ['[8*]CCC', '[14*]c1cc([16*])c([14*])o1', '[6*]C(=O)O', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)O', '[14*]c1cc([16*])c([14*])o1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c([14*])o1', ['8', '16']]] |
CCCCCCCCCCCCCCCC=C1CCC(OCCOP(=O)([O-])OCC[N+](C)(C)C)CC1 | {
"ESOL (logS)": -24.590398800000006,
"LogP": 7.5611000000000095,
"Molecular Weight": 531.7590000000002,
"QED": 0.05888465438794191
} | C29H58NO5P | ['[7*]=CCCCCCCCCCCCCCCC', '[7*]=C1CCC([15*])CC1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C1CCC([15*])CC1', ['3', '15']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[7*]=CCCCCCCCCCCCCCCC', '[7*]=C1CCC([15*])CC1', ['7', '7']]] |
CC1(C)O[C@@H]2[C@@H](CN(C(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)cc3)[C@H]2C(=O)NO)O1 | {
"ESOL (logS)": -6.4546952000000015,
"LogP": 1.7684999999999995,
"Molecular Weight": 505.57100000000037,
"QED": 0.3711675704551775
} | C28H31N3O6 | ['[5*]N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[4*]C[8*]', '[5*]N1CCOCC1', '[6*]C(=O)NO'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)NO', '[5*]N1C[C@H]2OC(C)(C)O[C@H]2[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['8', '... |
Nc1c(C(=O)OC2CCCCC2)nnn1Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.9102184,
"LogP": 2.5372000000000003,
"Molecular Weight": 318.352,
"QED": 0.8759273618293165
} | C16H19FN4O2 | ['[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCCC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(NC2CCN(C(=O)Cc3c(C)nn(C)c3C)CC2)nn1 | {
"ESOL (logS)": -5.5831762000000005,
"LogP": 1.7809599999999997,
"Molecular Weight": 342.4470000000001,
"QED": 0.9165130635185458
} | C18H26N6O | ['[14*]c1ccc(C)nn1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1 | {
"ESOL (logS)": -10.847649600000004,
"LogP": 5.097700000000004,
"Molecular Weight": 398.40300000000013,
"QED": 0.4022541724833429
} | C20H23N4O3P | ['[4*]CC', '[3*]OP(=O)(CC)O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccc(N)c1'] | [['[3*]OP(=O)(CC)O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(CC)O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1cccc(N)c1', ['14', '16']]] |
Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)N(c1ccccc1)C(=O)N2 | {
"ESOL (logS)": -8.132995800000003,
"LogP": 5.975620000000004,
"Molecular Weight": 414.8960000000001,
"QED": 0.44824265612446623
} | C24H19ClN4O | ['[9*]n1nc(C)c2c1NC(=O)N([10*])C2c1ccc(Cl)cc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c2c1NC(=O)N([10*])C2c1ccc(Cl)cc1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc(C)c2c1NC(=O)N([10*])C2c1ccc(Cl)cc1', '[16*]c1ccccc1', ['10', '16']]] |
Cc1ccnc2nc(-c3nc(-c4ccc(C#N)cn4)no3)nn12 | {
"ESOL (logS)": -3.5048245999999996,
"LogP": 1.4163999999999992,
"Molecular Weight": 304.273,
"QED": 0.5450475175258197
} | C14H8N8O | ['[14*]c1nc2nccc(C)n2n1', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[14*]c1nc2nccc(C)n2n1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
COc1ccc(NC(=O)C(C)n2cccn2)cc1OC(F)F | {
"ESOL (logS)": -7.5104496,
"LogP": 2.692800000000001,
"Molecular Weight": 311.288,
"QED": 0.8905620924713353
} | C14H15F2N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1cccn1', '[3*]OC(F)F'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cccn1', ['8', '9']]] |
C[NH+](CC(=O)N1CCC(C)(C)C1)Cc1ccccc1 | {
"ESOL (logS)": -4.893285799999999,
"LogP": 0.9597999999999998,
"Molecular Weight": 261.38899999999995,
"QED": 0.8577651095912433
} | C16H25N2O+ | ['[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)(C)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCn1nc(-n2cccn2)ccc1=O)C1CCCC1 | {
"ESOL (logS)": -5.4096720000000005,
"LogP": 0.7353999999999989,
"Molecular Weight": 301.3500000000002,
"QED": 0.88265678182084
} | C15H19N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O | {
"ESOL (logS)": -9.555443000000002,
"LogP": -0.38689999999999963,
"Molecular Weight": 442.45000000000016,
"QED": 0.1936641240047039
} | C17H22N4O8S | ['[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]SC(=O)N(O)c1ccccc1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]SC(=O)N(O)c1ccccc1', ['4', '11']]] |
C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 | {
"ESOL (logS)": -8.484856800000003,
"LogP": 4.7363000000000035,
"Molecular Weight": 358.8690000000002,
"QED": 0.8391388419842306
} | C20H23ClN2O2 | ['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[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(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(c1cccnc1N1CCN(Cc2ccoc2)CC1)N1CCCCC1 | {
"ESOL (logS)": -6.320041800000002,
"LogP": 2.6229000000000013,
"Molecular Weight": 354.45400000000024,
"QED": 0.8447880370783186
} | C20H26N4O2 | ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccoc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1 | {
"ESOL (logS)": -12.813168000000003,
"LogP": 3.397800000000002,
"Molecular Weight": 572.6700000000002,
"QED": 0.20539396102099264
} | C30H36N8O4 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1c(=O)c(=O)n([9*])c2nc([14*])ncc21', '[8*]C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C', '[3*]OC'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c(=O)n([9*])c2nc([14*])ncc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]'... |
CCC(C)C(=O)O[C@H]1C(=O)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)c5cccnc5)[C@@H]4[C@H]2OC(C)=O)[C@@H]3[C@@H]2[C@H]1C[C@]2(C)OC(C)=O | {
"ESOL (logS)": -12.295143800000002,
"LogP": 3.331900000000001,
"Molecular Weight": 755.8140000000001,
"QED": 0.26265532864294605
} | C39H49NO14 | ['[1*]C(=O)C(C)CC', '[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@@]34CO[C@@](C)([C@H]([15*])[C@@]2([15*])C[C@@H]1C)[C@@H]3[C@@H]1[C@@H](C[C@@]1([15*])C)[C@@H]([15*])C4=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1... | [['[1*]C(=O)C(C)CC', '[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([6*])=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*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@@]34CO[C@@](C)(... |
CCC(C)NC(=O)NCCOc1c(C)cccc1C | {
"ESOL (logS)": -7.4064499999999995,
"LogP": 2.7799400000000007,
"Molecular Weight": 264.36899999999997,
"QED": 0.7762156671349288
} | C15H24N2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
O=C(C1CCCC(C(F)(F)F)C1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -4.966383000000001,
"LogP": 2.9925000000000015,
"Molecular Weight": 305.34000000000003,
"QED": 0.7847265404548106
} | C15H22F3NO2 | ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '15']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc(-c3ccn(C)n3)cc2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -20.047853200000006,
"LogP": 7.585400000000008,
"Molecular Weight": 825.9760000000003,
"QED": 0.09881823206915061
} | C41H46F3N5O6S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[4*][C@H]([8*])C(F)(F)F', '[14*]c1ccc([14*])s1', '[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', '[4*]CCC(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[14*]c1ccn(C)n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', ['4', '5']],... |
COC(=O)c1cccc(CN2CCCC2CO)c1C#N | {
"ESOL (logS)": -4.924779399999999,
"LogP": 1.30158,
"Molecular Weight": 274.31999999999994,
"QED": 0.8377540901416629
} | C15H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C#N', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C#N', ['6', '16']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1C#N', ['8', '16']]] |
CCCC(=O)N1CCCCC1C(=O)N=c1sccn1C | {
"ESOL (logS)": -4.6954426,
"LogP": 1.6951000000000003,
"Molecular Weight": 295.408,
"QED": 0.8519301083616665
} | C14H21N3O2S | ['[1*]C(=O)CCC', '[5*]N1CCCCC1[13*]', '[6*]C(=O)N=c1sccn1C'] | [['[1*]C(=O)CCC', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[6*]C(=O)N=c1sccn1C', '[5*]N1CCCCC1[13*]', ['6', '13']]] |
COC1CC2(CCN(C(=O)c3cccnc3)CC2)C1 | {
"ESOL (logS)": -4.0671534000000005,
"LogP": 2.1128,
"Molecular Weight": 260.33700000000005,
"QED": 0.8176233491871279
} | C15H20N2O2 | ['[3*]OC', '[5*]N1CCC2(CC1)CC([15*])C2', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])C2', ['1', '5']], ['[3*]OC', '[5*]N1CCC2(CC1)CC([15*])C2', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCCC(=O)Oc1c2c(c(OC(=O)CCC)c3cc(Cl)ccc13)OCCCO2 | {
"ESOL (logS)": -9.597809400000003,
"LogP": 5.0655000000000046,
"Molecular Weight": 406.86200000000014,
"QED": 0.49257094991651046
} | C21H23ClO6 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[16*]c1c2c(c([16*])c3cc(Cl)ccc13)OCCCO2', '[3*]O[3*]', '[1*]C(=O)CCC'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c2c(c([16*])c3cc(Cl)ccc13)OCCCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1c2c(c([16*])c3cc(Cl)ccc13)OCCCO2', ['3', '16']]] |
COCCOc1ccc(NC(=O)N2C[C@H](C)O[C@H](c3ccccc3)C2)cc1F | {
"ESOL (logS)": -8.780545800000002,
"LogP": 3.844800000000003,
"Molecular Weight": 388.4390000000001,
"QED": 0.7640611978148142
} | C21H25FN2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@@H]([13*])O[C@@H](C)C1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]([13*])O[C@@H](C)C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1C[C@@H]([13... |
COC(=O)CNc1cc2ccccc2cc1C(=O)OC | {
"ESOL (logS)": -5.491504600000001,
"LogP": 2.2112999999999996,
"Molecular Weight": 273.28800000000007,
"QED": 0.865171461167013
} | C15H15NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2ccccc2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2cc(CO)n[nH]2)c1 | {
"ESOL (logS)": -8.800498400000002,
"LogP": 3.7151000000000023,
"Molecular Weight": 447.41700000000026,
"QED": 0.5323736486349465
} | C21H20F3N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1ncc([16*])cc1[16*]', '[5*]N1CCCC1', '[14*]c1cc([14*])[nH]n1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[8*]CO', '[14*]c1cc([14*])[nH]n1', ['8', '14'... |
CC[C@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -8.955182800000003,
"LogP": 5.3651000000000035,
"Molecular Weight": 381.4790000000001,
"QED": 0.48855726707842867
} | C25H23N3O | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1N', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1N', ['6', '16']], ['[4*][C@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2ccccc2c([16*])c1N', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc2c(cc1OC)C1c3ccccc3C(=O)N1CC2 | {
"ESOL (logS)": -4.720308600000001,
"LogP": 2.8051000000000004,
"Molecular Weight": 295.3380000000001,
"QED": 0.8549131498301029
} | C18H17NO3 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C1c3ccccc3C(=O)N1CC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C1c3ccccc3C(=O)N1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C1c3ccccc3C(=O)N1CC2', ['3', '16']]] |
Nc1oc2c(-c3ccncc3)nc(F)cc2c1Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.7258304,
"LogP": 4.632900000000001,
"Molecular Weight": 356.307,
"QED": 0.5233698740426714
} | C18H11F3N4O | ['[14*]c1nc(F)cc2c([16*])c(N)oc12', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[14*]c1nc(F)cc2c([16*])c(N)oc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[14*]c1nc(F)cc2c([16*])c(N)oc12', '[16*]c1ccncc1', ['14', '16']]] |
OC(COc1ccc(-c2ccccc2)cc1)Cn1cccn1 | {
"ESOL (logS)": -7.6586948,
"LogP": 2.990000000000001,
"Molecular Weight": 294.35400000000004,
"QED": 0.7600092968267599
} | C18H18N2O2 | ['[4*]CC(O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
OCCCc1cn(CCCCCCCCCF)nn1 | {
"ESOL (logS)": -11.901572,
"LogP": 2.903200000000002,
"Molecular Weight": 271.3799999999999,
"QED": 0.5946647936366978
} | C14H26FN3O | ['[8*]CCCO', '[9*]n1cc([14*])nn1', '[8*]CCCCCCCCCF'] | [['[8*]CCCCCCCCCF', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCO', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCCCCC(O)c1cccc(OCc2cccc(CN)c2)c1 | {
"ESOL (logS)": -10.846274200000002,
"LogP": 4.338000000000002,
"Molecular Weight": 313.4410000000001,
"QED": 0.6771586940569494
} | C20H27NO2 | ['[8*]C(O)CCCCC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(O)CCCCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)c1cccc(C)c1C | {
"ESOL (logS)": -7.532198000000003,
"LogP": 4.396560000000004,
"Molecular Weight": 348.4460000000001,
"QED": 0.7597784145834117
} | C22H24N2O2 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
Clc1ccc(Cl)c2c1CCNC2 | {
"ESOL (logS)": -2.6235538000000007,
"LogP": 2.639100000000001,
"Molecular Weight": 202.08399999999997,
"QED": 0.6813507134448039
} | C9H9Cl2N | ['Clc1ccc(Cl)c2c1CCNC2'] | [] |
Cc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -6.166496800000001,
"LogP": 3.6126400000000025,
"Molecular Weight": 337.8280000000001,
"QED": 0.9300787060065531
} | C16H16ClNO3S | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', ['6', '16']]] |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OCC3CCCO3)c2)[nH]1 | {
"ESOL (logS)": -9.145101800000003,
"LogP": 4.557500000000004,
"Molecular Weight": 385.4640000000002,
"QED": 0.6306232084743035
} | C20H20FN3O2S | ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc([16*])ccn... |
CC1CCCN(S(=O)(=O)c2cccc(F)c2C#N)CC1 | {
"ESOL (logS)": -4.539565800000001,
"LogP": 2.5080800000000005,
"Molecular Weight": 296.3670000000001,
"QED": 0.8421492463580451
} | C14H17FN2O2S | ['[5*]N1CCCC(C)CC1', '[12*]S(=O)(=O)c1cccc(F)c1C#N'] | [['[5*]N1CCCC(C)CC1', '[12*]S(=O)(=O)c1cccc(F)c1C#N', ['5', '12']]] |
COc1ccccc1CCNC(=O)c1cc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.7894528,
"LogP": 2.5092,
"Molecular Weight": 322.36400000000003,
"QED": 0.758028769247157
} | C19H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1NCc1ccncc1 | {
"ESOL (logS)": -9.262669400000004,
"LogP": 5.378600000000003,
"Molecular Weight": 440.3470000000001,
"QED": 0.523235407727637
} | C20H14F6N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)... |
O=C(NC1CCNCC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12 | {
"ESOL (logS)": -5.1506728,
"LogP": 2.4787999999999997,
"Molecular Weight": 342.4240000000001,
"QED": 0.5885562145194132
} | C17H18N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCNCC1', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCNCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', ['6', '16']], ['[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1', ['14', '14']]] |
Nc1nccc(C2CCN(c3ncnc4cc(F)ccc34)CC2)n1 | {
"ESOL (logS)": -4.459863600000002,
"LogP": 2.525100000000001,
"Molecular Weight": 324.3630000000001,
"QED": 0.7799758148394254
} | C17H17FN6 | ['[14*]c1ccnc(N)n1', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2cc(F)ccc12'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2cc(F)ccc12', ['5', '14']], ['[14*]c1ccnc(N)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
C[C@H](N[C@H](C)C[C@H]1CCC[NH2+]1)c1cccc2ccccc12 | {
"ESOL (logS)": -6.986045800000001,
"LogP": 2.9948000000000015,
"Molecular Weight": 283.439,
"QED": 0.8674846711089573
} | C19H27N2+ | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[4*][C@H](C)C[8*]', '[13*][C@H]1CCC[NH2+]1', '[16*]c1cccc2ccccc12'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[13*][C@H]1CCC[NH2+]1', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1nc(CC(=O)NC(C)c2ccc(Cl)cc2Cl)cs1 | {
"ESOL (logS)": -7.209641000000001,
"LogP": 4.178220000000002,
"Molecular Weight": 329.252,
"QED": 0.9142722183233303
} | C14H14Cl2N2OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC1(C)CN(CC(=O)NCCOc2cccc(F)c2)CCO1 | {
"ESOL (logS)": -6.7761328,
"LogP": 1.4315,
"Molecular Weight": 310.3690000000001,
"QED": 0.807790428363054
} | C16H23FN2O3 | ['[5*]N1CCOC(C)(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)(C)C1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
O=C(NCCNC(=O)c1ccnc2cccnc12)c1ccsc1 | {
"ESOL (logS)": -6.2677552,
"LogP": 1.8510999999999995,
"Molecular Weight": 326.38100000000003,
"QED": 0.7009558891335197
} | C16H14N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2cccnc12', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2cccnc12', ['6', '16']]] |
O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC1CCCC1 | {
"ESOL (logS)": -7.671194400000003,
"LogP": 3.6086000000000027,
"Molecular Weight": 342.22200000000015,
"QED": 0.6569712044869471
} | C16H17Cl2NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C=[7*]', '[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']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]] |
OCCNc1nc(NCCc2ccc(Nc3nc(NCCO)nc(Nc4ccccc4F)n3)cc2)nc(Nc2ccccc2F)n1 | {
"ESOL (logS)": -16.6761348,
"LogP": 4.028600000000001,
"Molecular Weight": 630.6640000000002,
"QED": 0.07797652222890247
} | C30H32F2N12O2 | ['[4*]CCO', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(... |
CC(=O)N1CCN(C(=O)c2nc(-c3cnccn3)no2)CC1 | {
"ESOL (logS)": -2.625689800000001,
"LogP": -0.1690999999999998,
"Molecular Weight": 302.29400000000015,
"QED": 0.7579293810541181
} | C13H14N6O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCc2ccncc2)cc1 | {
"ESOL (logS)": -9.3092188,
"LogP": 3.485920000000002,
"Molecular Weight": 401.46600000000007,
"QED": 0.5941738746428312
} | C24H23N3O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])N[5*]', ['7', '7']], ['... |
CCS(=O)(=O)c1ccc(C(=O)N(C)c2ccc(OC)nc2)cc1 | {
"ESOL (logS)": -6.644313400000001,
"LogP": 2.1604,
"Molecular Weight": 334.39700000000005,
"QED": 0.8372919398690902
} | C16H18N2O4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']]] |
CCN1CC(C(=O)NCCCc2cccc(OC)n2)=C(O)C1=O | {
"ESOL (logS)": -7.050354199999999,
"LogP": 0.8131999999999999,
"Molecular Weight": 319.36100000000005,
"QED": 0.7258515608002126
} | C16H21N3O4 | ['[8*]CC', '[1*]C(=O)C1=C(O)C(=O)N([10*])C1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1cccc([14*])n1', '[3*]OC'] | [['[1*]C(=O)C1=C(O)C(=O)N([10*])C1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[1*]C(=O)C1=C(O)C(=O)N([10*])C1', ['8', '10']], ['[4*]CCC[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
CCn1cc(C(=O)N2CCCC2CC2CCCCC2)cn1 | {
"ESOL (logS)": -6.587562600000002,
"LogP": 3.4780000000000024,
"Molecular Weight": 289.42299999999994,
"QED": 0.8508432425310221
} | C17H27N3O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNS(=O)(=O)c2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -17.917613200000005,
"LogP": 6.526300000000007,
"Molecular Weight": 645.4910000000002,
"QED": 0.18117006630564786
} | C28H36BrCl2N3O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[4*]CCC[8*]', ... |
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCOC(C)C1 | {
"ESOL (logS)": -4.5743692,
"LogP": 1.3977199999999999,
"Molecular Weight": 327.38800000000003,
"QED": 0.8506378249407555
} | C17H21N5O2 | ['[16*]c1c(C)nc2c(C#N)cnn2c1C', '[1*]C(=O)CC[8*]', '[5*]N1CCOC(C)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC(C)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c(C#N)cnn2c1C', ['8', '16']]] |
O[C@H]1CN(Cc2ccccc2)C[C@@H]1O | {
"ESOL (logS)": -2.3292452,
"LogP": 0.22400000000000003,
"Molecular Weight": 193.24599999999998,
"QED": 0.7060736015476902
} | C11H15NO2 | ['[5*]N1C[C@H](O)[C@@H](O)C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1C[C@H](O)[C@@H](O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCc1ccc([C@H]2CC[C@@H]([N+](C)(C)CCC)CC2)cc1.[I-] | {
"ESOL (logS)": -13.577241600000004,
"LogP": 4.106200000000003,
"Molecular Weight": 485.53800000000024,
"QED": 0.2515718287735847
} | C25H44IN | ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@@H]([15*])CC1', '[5*][N+]([5*])(C)C', '[4*]CCC', '[I-]'] | [['[4*]CCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*][N+]([5*])(C)C', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[8*]CCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*][C@H]1CC[C@@H]([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OC=CO4)c2)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.746741999999999,
"LogP": 1.6880999999999993,
"Molecular Weight": 420.845,
"QED": 0.5956323883310689
} | C21H21ClO7 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OC=CO2'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OC=CO2', ['8', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', ['13', '16']]] |
CN1CC(c2ccccc2Cl)N=C1N | {
"ESOL (logS)": -2.649972,
"LogP": 1.6411999999999998,
"Molecular Weight": 209.67999999999998,
"QED": 0.7642874982598181
} | C10H12ClN3 | ['[13*]C1CN(C)C(N)=N1', '[16*]c1ccccc1Cl'] | [['[13*]C1CN(C)C(N)=N1', '[16*]c1ccccc1Cl', ['13', '16']]] |
CCOCCCNC(=O)Cn1nc(C)n2c(cc3ccsc32)c1=O | {
"ESOL (logS)": -7.6362632,
"LogP": 1.5619199999999998,
"Molecular Weight": 348.42800000000005,
"QED": 0.657503908237658
} | C16H20N4O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3ccsc32)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3ccsc32)c1=O', ['8', '9']]] |
COc1cc(C)sc1C(=O)Nc1cccc(C(C)OC)c1 | {
"ESOL (logS)": -7.6391104000000025,
"LogP": 4.024820000000003,
"Molecular Weight": 305.39900000000006,
"QED": 0.9071173156287967
} | C16H19NO3S | ['[3*]OC', '[14*]c1sc(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C', ['3', '4']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN1CCN(C(=O)CCC2CCN(C(=O)c3c[nH]cn3)CC2)CC1 | {
"ESOL (logS)": -6.124176600000001,
"LogP": 1.2061999999999997,
"Molecular Weight": 347.46300000000014,
"QED": 0.8688295158508258
} | C18H29N5O2 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1c[nH]cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]cn1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=S)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -32.062973499999984,
"LogP": -2.9347300000000267,
"Molecular Weight": 1332.557,
"QED": 0.008138364054141457
} | C64H85N17O13S | ['[5*]NC(=N)NC', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[4*][C@@H](C[8*])C(=S)N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc... | [['[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*])CO', '[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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ... |
COc1ccc(CSC2c3cc(OC)cc(OC)c3[C@@H](c3ccccc3)[C@@H]2c2cc(OC)cc(OC)c2)cc1 | {
"ESOL (logS)": -15.017763400000007,
"LogP": 7.633400000000008,
"Molecular Weight": 542.6970000000003,
"QED": 0.20528874030774713
} | C33H34O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]SC1c2cc([16*])cc([16*])c2[C@@H](c2ccccc2)[C@@H]1[15*]', '[3*]OC', '[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[11*]SC1c2cc([16*])cc([16*])c2[C@@H](c2ccccc2)[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[11*]SC1c2cc([16*])cc([16*])c2[C@@H](c2ccccc2)[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1'... |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)C(C)C | {
"ESOL (logS)": -17.512814600000006,
"LogP": 6.998900000000008,
"Molecular Weight": 359.5980000000001,
"QED": 0.2275888343314562
} | C24H41NO | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', ['7', '7']]] |
O=C(NC1(CO)CC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -10.2301034,
"LogP": 4.233800000000002,
"Molecular Weight": 505.93700000000007,
"QED": 0.34801793585233254
} | C26H21ClFN5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[8*]CO', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', ['6', '16']], ['[8*]CO... |
CCN(CC)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1C | {
"ESOL (logS)": -7.013768600000002,
"LogP": 3.740820000000003,
"Molecular Weight": 331.46000000000015,
"QED": 0.9135288441159785
} | C19H29N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*... |
CSc1nc2nc(C)c(CCC(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c(C)n2n1 | {
"ESOL (logS)": -9.912353800000004,
"LogP": 4.044540000000003,
"Molecular Weight": 452.62800000000027,
"QED": 0.5041368926070852
} | C24H32N6OS | ['[11*]SC', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', ['11... |
O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23 | {
"ESOL (logS)": -1.3121104,
"LogP": 0.7239999999999998,
"Molecular Weight": 334.19200000000006,
"QED": 0.1521512515311767
} | C14H6O10 | ['O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23'] | [] |
Cc1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2O)n1 | {
"ESOL (logS)": -6.466397000000002,
"LogP": 4.554620000000003,
"Molecular Weight": 311.77200000000005,
"QED": 0.7444638554674549
} | C17H14ClN3O | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1O'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccccc1O', ['14', '16']]] |
Fc1cc2c(cc1F)N(Cc1nnnn1C1CC1)CCC2 | {
"ESOL (logS)": -4.946661000000001,
"LogP": 2.239,
"Molecular Weight": 291.3050000000001,
"QED": 0.8698509200444509
} | C14H15F2N5 | ['[5*]N1CCCc2cc(F)c(F)cc21', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCc2cc(F)c(F)cc21', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CC(CNC(=O)C(C)(C)C#N)N1CCc2ccccc21 | {
"ESOL (logS)": -5.5437122,
"LogP": 2.1035799999999996,
"Molecular Weight": 271.364,
"QED": 0.9121155191877431
} | C16H21N3O | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C#N', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C(C)(C)C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCN1CC(C(=O)N2CC(C)OCC2C)CC1=O | {
"ESOL (logS)": -3.007923999999999,
"LogP": 0.4905999999999995,
"Molecular Weight": 254.32999999999996,
"QED": 0.7204078541369071
} | C13H22N2O3 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CC(C)OCC1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Cc1ccc(CC(=O)N2CCC(CC(=O)N3CCCC3)CC2)cn1 | {
"ESOL (logS)": -6.0202334,
"LogP": 2.1836200000000003,
"Molecular Weight": 329.44400000000013,
"QED": 0.8506756661117209
} | C19H27N3O2 | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)CC(C)(C)C | {
"ESOL (logS)": -4.8077848,
"LogP": 3.0310200000000007,
"Molecular Weight": 307.78100000000006,
"QED": 0.9272438156677806
} | C15H18ClN3O2 | ['[16*]c1c(C)nc2ccc(Cl)cn2c1=O', '[5*]N[5*]', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2ccc(Cl)cn2c1=O', ['5', '16']]] |
CC1CCc2c(cnc3nc(-c4ccncc4)nn23)C1 | {
"ESOL (logS)": -3.3509770000000003,
"LogP": 2.3110999999999997,
"Molecular Weight": 265.32000000000005,
"QED": 0.6772204549573548
} | C15H15N5 | ['[14*]c1nc2ncc3c(n2n1)CCC(C)C3', '[16*]c1ccncc1'] | [['[14*]c1nc2ncc3c(n2n1)CCC(C)C3', '[16*]c1ccncc1', ['14', '16']]] |
CN(C)/N=N\c1ccnc2cc(I)ccc12 | {
"ESOL (logS)": -5.285885200000001,
"LogP": 3.399700000000002,
"Molecular Weight": 326.141,
"QED": 0.48210187317584474
} | C11H11IN4 | ['CN(C)/N=N\\c1ccnc2cc(I)ccc12'] | [] |
O=C(NCC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12 | {
"ESOL (logS)": -7.081234400000001,
"LogP": 3.664500000000002,
"Molecular Weight": 371.38700000000006,
"QED": 0.7354643019887529
} | C20H19F2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCOC1', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCCOC1', ['8', '15']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cccc(F)c1F', ['16', '16']]] |
O=C(NCCN1CCOCC1)c1ccccc1N1CCOCC1 | {
"ESOL (logS)": -5.492987000000002,
"LogP": 0.5852000000000008,
"Molecular Weight": 319.4050000000002,
"QED": 0.8606023327668647
} | C17H25N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(C(F)(F)F)o1 | {
"ESOL (logS)": -8.743801000000001,
"LogP": 5.175900000000002,
"Molecular Weight": 345.32000000000005,
"QED": 0.5988127691876752
} | C19H14F3NO2 | ['[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[14*]c1cnc([14*])o1', '[8*]C(F)(F)F'] | [['[6*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cnc([14*])o1', ['8', '14']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.7677036,
"LogP": 2.139099999999999,
"Molecular Weight": 356.46299999999997,
"QED": 0.8781605496825297
} | C17H25FN2O3S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
O=C1CCC(=O)N1CC#CC[S+]1CCCC1 | {
"ESOL (logS)": -3.0127253999999994,
"LogP": 0.5509,
"Molecular Weight": 238.33199999999994,
"QED": 0.4001441680527287
} | C12H16NO2S+ | ['[10*]N1C(=O)CCC1=O', '[8*]CC#CC[S+]1CCCC1'] | [['[8*]CC#CC[S+]1CCCC1', '[10*]N1C(=O)CCC1=O', ['8', '10']]] |
Cc1cccc(C)c1NC(=O)CNC(=O)NCCNC(=O)C1CC1 | {
"ESOL (logS)": -7.291328999999999,
"LogP": 1.0673399999999995,
"Molecular Weight": 332.4040000000001,
"QED": 0.562014310155701
} | C17H24N4O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[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([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '... |
Cc1cccc(C)c1OCCC(=O)N1CCCS1(=O)=O | {
"ESOL (logS)": -5.4094283999999995,
"LogP": 1.63444,
"Molecular Weight": 297.376,
"QED": 0.8471817185469898
} | C14H19NO4S | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCS1(=O)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCS1(=O)=O', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']]] |
Cc1cc(-c2n[nH]c(=S)n2-c2cnc3ccccc3c2)ccn1 | {
"ESOL (logS)": -5.328797900000001,
"LogP": 3.848510000000002,
"Molecular Weight": 319.3930000000001,
"QED": 0.5701752925125342
} | C17H13N5S | ['[16*]c1ccnc(C)c1', '[9*]n1c([14*])n[nH]c1=S', '[16*]c1cnc2ccccc2c1'] | [['[9*]n1c([14*])n[nH]c1=S', '[16*]c1cnc2ccccc2c1', ['9', '16']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2NS(=O)(=O)NC(=O)C2CC2)cc1 | {
"ESOL (logS)": -12.872774800000002,
"LogP": 3.8221000000000025,
"Molecular Weight": 496.58900000000017,
"QED": 0.36993004532687745
} | C25H28N4O5S | ['[8*]CCCC', '[9*]n1c([14*])cnc1[14*]', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[5*]NS(=O)(=O)N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[5*]NS(=O)(=O)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])cnc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])cnc1[14*]', ['8', '14... |
Cn1nccc1-c1cc(F)cc(F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N | {
"ESOL (logS)": -8.881134200000002,
"LogP": 3.681580000000002,
"Molecular Weight": 474.4740000000001,
"QED": 0.45215790551810797
} | C19H12F2N6O3S2 | ['[14*]c1ccnn1C', '[16*]c1cc(F)cc(F)c1[16*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[14*]c1ccnn1C', '[16*]c1cc(F)cc(F)c1[16*]', ['14', '16']]] |
CCOc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -8.099160600000001,
"LogP": 3.298580000000002,
"Molecular Weight": 323.396,
"QED": 0.8868154567262829
} | C19H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4... |
CCCC(=O)Nc1cccc(NC(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -7.2024088000000015,
"LogP": 3.489300000000002,
"Molecular Weight": 289.3790000000001,
"QED": 0.7762158347683894
} | C16H23N3O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC', '[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*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1 | {
"ESOL (logS)": -14.194019400000007,
"LogP": 5.821600000000007,
"Molecular Weight": 442.6470000000004,
"QED": 0.37199868493445687
} | C30H38N2O | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc... |
NC(=O)c1ccc(Cl)c(NC(=O)Cc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -6.6020148,
"LogP": 3.273500000000001,
"Molecular Weight": 323.179,
"QED": 0.9062105082399367
} | C15H12Cl2N2O2 | ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC[C@@]12C=C(COC(=S)Nc3ccccc3Br)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 | {
"ESOL (logS)": -9.969193400000005,
"LogP": 6.7613000000000065,
"Molecular Weight": 522.5120000000004,
"QED": 0.3836382575699598
} | C27H28BrN3OS | ['[8*]CC', '[4*]CC1=C[C@]2([15*])CCCN3CCc4c(n1c1ccccc41)[C@@H]32', '[3*]OC(=S)N[5*]', '[16*]c1ccccc1Br'] | [['[3*]OC(=S)N[5*]', '[4*]CC1=C[C@]2([15*])CCCN3CCc4c(n1c1ccccc41)[C@@H]32', ['3', '4']], ['[3*]OC(=S)N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[8*]CC', '[4*]CC1=C[C@]2([15*])CCCN3CCc4c(n1c1ccccc41)[C@@H]32', ['8', '15']]] |
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