smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)CSc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl | {
"ESOL (logS)": -7.499292900000003,
"LogP": 4.164390000000003,
"Molecular Weight": 419.95600000000024,
"QED": 0.4237821730252561
} | C15H15ClFN3O2S3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1cc(/N=c2\\sc(=S)n3n2CCCC3)c(F)cc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc(/N=c2\\sc(=S)n3n2CCCC3)c(F)cc1Cl', ['11', '16']]] |
Cc1cc(C(O)CCCC(=O)NC(C)C)ccc1F | {
"ESOL (logS)": -7.4768574,
"LogP": 2.862420000000001,
"Molecular Weight": 267.344,
"QED": 0.8323254612503793
} | C15H22FNO2 | ['[16*]c1ccc(F)c(C)c1', '[1*]C(=O)CCCC([8*])O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CCCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
Cc1ccc(C#N)cc1S(=O)(=O)N(C)C1(C#N)CCCCC1 | {
"ESOL (logS)": -5.473585200000001,
"LogP": 2.713680000000001,
"Molecular Weight": 317.4140000000002,
"QED": 0.8575422987958271
} | C16H19N3O2S | ['[12*]S(=O)(=O)c1cc(C#N)ccc1C', '[5*]N([5*])C', '[15*]C1(C#N)CCCCC1'] | [['[15*]C1(C#N)CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C#N)ccc1C', ['5', '12']]] |
O=C(NC1CCCC1)C1CCN(C(=O)CN2CCCCCC2=O)C1 | {
"ESOL (logS)": -5.4324466000000005,
"LogP": 1.296299999999999,
"Molecular Weight": 335.44800000000015,
"QED": 0.8416943629542926
} | C18H29N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCC([15*])C1', '[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
Cc1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1C | {
"ESOL (logS)": -6.529690400000002,
"LogP": 2.29664,
"Molecular Weight": 323.3560000000001,
"QED": 0.7788661657022794
} | C17H17N5O2 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CCc1ccccc1Br)NCCN1CCCCC1 | {
"ESOL (logS)": -8.0653114,
"LogP": 2.9838000000000013,
"Molecular Weight": 339.27700000000016,
"QED": 0.8642156901516684
} | C16H23BrN2O | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1Br', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
CN(Cc1cc2ccccc2o1)Cc1ccccc1C#N | {
"ESOL (logS)": -6.795284200000003,
"LogP": 3.936480000000003,
"Molecular Weight": 276.339,
"QED": 0.7243895002650247
} | C18H16N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2ccccc2o1', '[4*]C[8*]', '[16*]c1ccccc1C#N'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
NCc1cc(Oc2cccc(-c3ccccc3)c2)nc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.832475200000001,
"LogP": 5.0184000000000015,
"Molecular Weight": 344.336,
"QED": 0.7229386980979994
} | C19H15F3N2O | ['[8*]CN', '[14*]c1cc([16*])cc([14*])n1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc([16*])cc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])cc([14*])n1', ['8', '14']], ['[8*]CN', '[14*]c1cc([16*])cc([14*])n1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccccc1Nc1cn(COCc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.6503894,
"LogP": 2.7629199999999994,
"Molecular Weight": 337.3790000000001,
"QED": 0.7250786239882279
} | C19H19N3O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', '[3*]OC[8*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC[8*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['5', '16']], ['[3*]OC[8*]', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1 | {
"ESOL (logS)": -9.4174188,
"LogP": 3.1826000000000008,
"Molecular Weight": 330.38400000000007,
"QED": 0.593667993117666
} | C18H22N2O4 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1ncc([16*])c(=O)[nH]1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ncc([16*])c(=O)[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COC[C@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | {
"ESOL (logS)": -12.591987600000003,
"LogP": 4.635900000000003,
"Molecular Weight": 487.9630000000002,
"QED": 0.402711116407829
} | C24H27ClFN5O3 | ['[3*]OC', '[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]... |
Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)=C2 | {
"ESOL (logS)": -7.905798400000004,
"LogP": 4.827320000000004,
"Molecular Weight": 407.51400000000024,
"QED": 0.7533336087982526
} | C24H29N3O3 | ['[16*]c1ccc(C2=Cc3c(N)nc(C)nc3OC2(C)C)cc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[15*][C@H]1CC[C@H]([15*])CC1', '[16*]c1ccc(C2=Cc3c(N)nc(C)nc3OC2(C)C)cc1', ['15', '16']]] |
CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nnc21 | {
"ESOL (logS)": -7.9411558000000015,
"LogP": 4.359100000000002,
"Molecular Weight": 460.7940000000001,
"QED": 0.584688521741626
} | C18H14ClF5N6O | ['[14*]c1nnc2c(n1)NC(=O)C2(C)C', '[9*]n1nc([14*])c2ccc(Cl)cc21', '[8*]CCC(F)(F)C(F)(F)F'] | [['[8*]CCC(F)(F)C(F)(F)F', '[9*]n1nc([14*])c2ccc(Cl)cc21', ['8', '9']], ['[14*]c1nnc2c(n1)NC(=O)C2(C)C', '[9*]n1nc([14*])c2ccc(Cl)cc21', ['14', '14']]] |
CCOC(=O)Nc1ccc(N2CCN(C(=O)c3ccoc3)CC2)cc1 | {
"ESOL (logS)": -6.303526600000001,
"LogP": 2.8104000000000013,
"Molecular Weight": 343.3830000000001,
"QED": 0.9238200787871369
} | C18H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
Nc1nc(O)c2c(ccc3cccc([N+](=O)[O-])c32)n1 | {
"ESOL (logS)": -2.8873401999999997,
"LogP": 1.9789999999999999,
"Molecular Weight": 256.22099999999995,
"QED": 0.39045111188856985
} | C12H8N4O3 | ['Nc1nc(O)c2c(ccc3cccc([N+](=O)[O-])c32)n1'] | [] |
COc1ccc(S(=O)(=O)Nc2ccccc2F)cc1OC | {
"ESOL (logS)": -6.805801800000001,
"LogP": 2.643700000000001,
"Molecular Weight": 311.33400000000006,
"QED": 0.9217288345919933
} | C14H14FNO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1F', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -6.0251004,
"LogP": 2.555200000000001,
"Molecular Weight": 313.76199999999994,
"QED": 0.813672108160906
} | C13H12ClNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccn1S(=O)(=O)c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccn1S(=O)(=O)c1ccccc1Cl', ['6', '14']]] |
COc1cccc(OCC(=O)Nc2ccccc2S(C)(=O)=O)c1 | {
"ESOL (logS)": -7.2965682,
"LogP": 2.1162,
"Molecular Weight": 335.3810000000001,
"QED": 0.8742590774631139
} | C16H17NO5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']]] |
Cc1csc(SCCNS(C)(=O)=O)n1 | {
"ESOL (logS)": -5.3972698,
"LogP": 1.09282,
"Molecular Weight": 252.386,
"QED": 0.6294079540001856
} | C7H12N2O2S3 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1ccc(N2C(=O)S/C(=C\c3cccc(O)c3)C2=O)c(C)c1 | {
"ESOL (logS)": -5.684874000000002,
"LogP": 4.249940000000003,
"Molecular Weight": 325.3890000000001,
"QED": 0.8386917970677906
} | C18H15NO3S | ['[16*]c1ccc(C)cc1C', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1cccc(O)c1'] | [['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1cccc(O)c1', ['7', '7']], ['[7*]=C1SC(=O)N([10*])C1=O', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
Nc1nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.390147200000005,
"LogP": -5.146399999999993,
"Molecular Weight": 459.41600000000017,
"QED": 0.12409549850005701
} | C16H25N7O9 | ['[9*]n1cnc2c(N)nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCc1cccc(C(=O)NCCC(O)c2ccccc2)c1O | {
"ESOL (logS)": -7.509197,
"LogP": 2.808100000000002,
"Molecular Weight": 299.37,
"QED": 0.7679454174852438
} | C18H21NO3 | ['[8*]CC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1O', ['8', '16']], ['[4*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(O)CCc1ccc(CN2CCc3[nH]cnc(=O)c3CC2)cc1 | {
"ESOL (logS)": -6.567767000000001,
"LogP": 2.0742,
"Molecular Weight": 341.45500000000015,
"QED": 0.8735155417592096
} | C20H27N3O2 | ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCc2[nH]cnc(=O)c2CC1'] | [['[4*]C[8*]', '[5*]N1CCc2[nH]cnc(=O)c2CC1', ['4', '5']], ['[8*]CCC(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(Nc1ccc(Cl)c(C(N)=O)c1)c1ccsc1 | {
"ESOL (logS)": -6.5251410000000005,
"LogP": 3.6735000000000015,
"Molecular Weight": 280.78,
"QED": 0.8976192613493384
} | C13H13ClN2OS | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(N)=O', '[16*]c1ccsc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.828544800000001,
"LogP": 5.678900000000004,
"Molecular Weight": 465.6190000000001,
"QED": 0.3999664461199441
} | C26H31N3O3S | ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[5*]NS(=O)(=O)N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NS(=O)(=O)N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '1... |
CC(=O)N1CCC(C(=O)NCCCc2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.585352200000001,
"LogP": 2.133,
"Molecular Weight": 306.3810000000001,
"QED": 0.8473467548186396
} | C17H23FN2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CCC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCC(C)(CC)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N | {
"ESOL (logS)": -5.820333199999999,
"LogP": 1.5614599999999996,
"Molecular Weight": 262.35699999999997,
"QED": 0.8150451162561031
} | C14H22N4O | ['[4*]C(C)(CC)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1[C@H](C#N)CC[C@@H]1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N1[C@H](C#N)CC[C@@H]1C#N', ['1', '5']], ['[4*]C(C)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CCOc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1 | {
"ESOL (logS)": -9.505070100000003,
"LogP": 4.714290000000004,
"Molecular Weight": 459.5270000000001,
"QED": 0.40791098216647653
} | C25H21N3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(O)c([16*])c(=O)n([9*])c1=S', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(O)c([16*])c(=O)n([9*])c1=S', ['6', '16']], ['[9*]n1c(O)c([16*])c(=O)n([9*])c1=S', '[16*]c1ccccc1', ['9', '1... |
O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1OC1CCNCC1)c1ccccc1-2 | {
"ESOL (logS)": -8.276251400000003,
"LogP": 5.294900000000005,
"Molecular Weight": 398.4620000000002,
"QED": 0.37445993354398427
} | C25H22N2O3 | ['[7*]=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21', '[7*]=Cc1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[7*]=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21', '[7*]=Cc1ccccc1[16*]', ['7', '7']]] |
CCCSC1=C(C)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -5.5834162,
"LogP": 3.482800000000002,
"Molecular Weight": 246.331,
"QED": 0.8184301828860516
} | C14H14O2S | ['[4*]CCC', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O'] | [['[4*]CCC', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O', ['4', '11']]] |
O=C(Nc1cncc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -9.197667600000003,
"LogP": 6.199800000000002,
"Molecular Weight": 455.12800000000016,
"QED": 0.4924529734899549
} | C19H11Cl4N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
Nc1ncn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1 | {
"ESOL (logS)": -6.038754400000003,
"LogP": -2.633699999999997,
"Molecular Weight": 557.4170000000001,
"QED": 0.15440008149200724
} | C18H24N9O10P | ['[9*]n1cnc(N)nc1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1cnc2c(=O)[nH]c(N)nc21', '[8*]CO'] | [['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['3', '15']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[8*]CO', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cnc(N)nc1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([... |
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1 | {
"ESOL (logS)": -8.563922600000001,
"LogP": 2.894400000000002,
"Molecular Weight": 341.36300000000006,
"QED": 0.6186070420393347
} | C19H19NO5 | ['[3*]OC', '[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', ['6', '14']], ['[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CNC(=O)CNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1 | {
"ESOL (logS)": -5.535397199999999,
"LogP": 1.8929999999999991,
"Molecular Weight": 323.35600000000005,
"QED": 0.684957148608224
} | C17H17N5O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['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*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1ncc2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1cc2ccc(Cl)cc2s1 | {
"ESOL (logS)": -11.346966800000004,
"LogP": 6.600100000000005,
"Molecular Weight": 533.0490000000002,
"QED": 0.29271145623879435
} | C29H25ClN2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[14*]c1cc2ccc(Cl)cc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])... |
COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ccccn2)cc1Cl | {
"ESOL (logS)": -10.273767400000002,
"LogP": 3.5318000000000023,
"Molecular Weight": 464.9570000000001,
"QED": 0.5264247883521328
} | C24H25ClN6O2 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CC2CC2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N1CC2CC2C1', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '... |
Cc1ccoc1C(=O)NC(C)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.916869600000001,
"LogP": 2.659720000000001,
"Molecular Weight": 296.33000000000004,
"QED": 0.8030051058306601
} | C16H16N4O2 | ['[14*]c1occc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"ESOL (logS)": -13.715259400000004,
"LogP": 5.336520000000005,
"Molecular Weight": 478.58900000000034,
"QED": 0.1954702982953213
} | C28H34N2O5 | ['[4*]CCC', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1C', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 | {
"ESOL (logS)": -9.493698800000002,
"LogP": 4.604920000000003,
"Molecular Weight": 447.51600000000013,
"QED": 0.45004247206704123
} | C24H21N3O4S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -8.818968400000003,
"LogP": 5.040800000000003,
"Molecular Weight": 392.46200000000016,
"QED": 0.36664581758458065
} | C25H20N4O | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cnc2[nH]cc([16*])c2c1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cnc2[nH]cc([16*])c2c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']], ['[7*]=Cc1cnc2[nH]cc([16*])c2c1', '[16*]c1ccccc1', ['16', '16']]] |
Cn1cc(C(=O)NCc2ccc(C(=O)c3ccco3)s2)nn1 | {
"ESOL (logS)": -6.0005984,
"LogP": 1.6306,
"Molecular Weight": 316.34200000000004,
"QED": 0.7225657581286538
} | C14H12N4O3S | ['[14*]c1cn(C)nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn(C)nn1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
O=C(O)c1cc(CN2CCc3ccc(Cl)cc3C2)c2ccccn2c1=O | {
"ESOL (logS)": -6.0386060000000015,
"LogP": 3.2094000000000014,
"Molecular Weight": 368.8200000000001,
"QED": 0.7707421410002249
} | C20H17ClN2O3 | ['[6*]C(=O)O', '[16*]c1cc([16*])c2ccccn2c1=O', '[4*]C[8*]', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(Cl)cc2C1', ['4', '5']], ['[6*]C(=O)O', '[16*]c1cc([16*])c2ccccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c2ccccn2c1=O', ['8', '16']]] |
Cc1cc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)no1 | {
"ESOL (logS)": -6.8776817999999995,
"LogP": 1.73356,
"Molecular Weight": 317.3450000000001,
"QED": 0.8461058906616049
} | C16H19N3O4 | ['[14*]c1cc(C)on1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)on1', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1 | {
"ESOL (logS)": -5.9805052,
"LogP": 1.2149999999999992,
"Molecular Weight": 323.396,
"QED": 0.8684533816031066
} | C19H21N3O2 | ['[6*]C(N)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1-n1cc(C(=O)OCCc2cccnc2)cn1 | {
"ESOL (logS)": -6.9899772,
"LogP": 2.975220000000001,
"Molecular Weight": 307.35299999999995,
"QED": 0.680002232906593
} | C18H17N3O2 | ['[16*]c1ccccc1C', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1C', ['9', '16']]] |
CCCN(CCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1 | {
"ESOL (logS)": -12.518620800000004,
"LogP": 5.200620000000005,
"Molecular Weight": 365.5210000000001,
"QED": 0.4625320820171934
} | C23H31N3O | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cn2cccc(C)c2n1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[14*]c1cn2cccc(C)c2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC1C(=O)NCCN1CCOc1ccc2c(C)cc(=O)oc2c1 | {
"ESOL (logS)": -6.2574714,
"LogP": 1.69062,
"Molecular Weight": 330.38400000000007,
"QED": 0.8448783731624304
} | C18H22N2O4 | ['[8*]CC', '[5*]N1CCNC(=O)C1[13*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']]] |
O=C(CC[C@H]1CCCO1)NC1(c2ccc(Cl)cc2)CCOCC1 | {
"ESOL (logS)": -7.525944400000004,
"LogP": 3.421100000000002,
"Molecular Weight": 337.8470000000002,
"QED": 0.8951639668995169
} | C18H24ClNO3 | ['[1*]C(=O)CC[8*]', '[13*][C@H]1CCCO1', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*][C@H]1CCCO1', ['8', '13']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COC(=O)Cc1sc(NC(C)=O)nc1-c1ccccc1 | {
"ESOL (logS)": -5.7690528,
"LogP": 2.484,
"Molecular Weight": 290.344,
"QED": 0.8783609766110524
} | C14H14N2O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)Nc1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1 | {
"ESOL (logS)": -7.9490106,
"LogP": 4.2120000000000015,
"Molecular Weight": 336.363,
"QED": 0.8041997292678883
} | C16H14F2N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]SC(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
C=C1[C@H]2[C@@H]3OC(=O)[C@@](O)(COC(=O)/C(C)=C\C)[C@@H]3CC[C@]2(C)[C@H](OC(=O)/C(C)=C/C)[C@@H]2O[C@H]12 | {
"ESOL (logS)": -7.313242600000002,
"LogP": 2.4000000000000004,
"Molecular Weight": 460.52300000000025,
"QED": 0.21888530013164387
} | C25H32O8 | ['[15*][C@@H]1[C@@H]2O[C@@H]2C(=C)[C@H]2[C@@H]3OC(=O)[C@]([15*])(O)[C@@H]3CC[C@]12C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2O[C@@H]2C(=C)[C@H]2[C@@H]3OC(=O)[C@]([15*])(O)[C@@H]3CC[C@]12C', ['3', '15']], ['[1*]C(=O)C(=[7*])C', '[7*]=CC', ['7', '7']], ['[1*]C(=O)C(=[7*])C'... |
CCCc1noc(CNc2cc(NC(C)=O)ccc2C)n1 | {
"ESOL (logS)": -7.4334188,
"LogP": 2.901020000000001,
"Molecular Weight": 288.35100000000006,
"QED": 0.8539608347266318
} | C15H20N4O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1cccc(C)c1NC(=O)CNC(=O)C1CC2CCC1O2 | {
"ESOL (logS)": -5.557872,
"LogP": 1.9256399999999998,
"Molecular Weight": 302.3740000000001,
"QED": 0.8927568694712591
} | C17H22N2O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']]] |
COCCCn1ccc(NC(C)c2cccc(C)c2)n1 | {
"ESOL (logS)": -8.527661600000002,
"LogP": 3.4011200000000024,
"Molecular Weight": 273.38,
"QED": 0.7858201061918927
} | C16H23N3O | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C([8*])C', '[16*]c1cccc(C)c1', ['8', '16']]] |
CO[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)O | {
"ESOL (logS)": -3.9047975999999998,
"LogP": 2.0124,
"Molecular Weight": 276.28799999999995,
"QED": 0.8497044992345479
} | C15H16O5 | ['[13*][C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC', '[8*]C(C)(C)O'] | [['[8*]C(C)(C)O', '[13*][C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC', ['8', '13']]] |
CCOc1c(OC)c(Cl)cc2c1C(C(C)NC)NCC2 | {
"ESOL (logS)": -6.598106800000001,
"LogP": 2.5420000000000007,
"Molecular Weight": 298.8140000000001,
"QED": 0.8765740896552456
} | C15H23ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C(C)C1NCCc2cc(Cl)c([16*])c([16*])c21', '[3*]OC', '[5*]NC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C1NCCc2cc(Cl)c([16*])c([16*])c21', ['3', '16']], ['[3*]OC', '[4*]C(C)C1NCCc2cc(Cl)c([16*])c([16*])c21', ['3', '16']], ['[4*]C(C)C1NCCc2cc(Cl)c([16*])c([16*])c21', '[5*]NC', ['4', '5']]] |
O=C(CCN1CCCC1c1ccsc1)N1CCOCC1 | {
"ESOL (logS)": -5.705761000000001,
"LogP": 2.1339000000000006,
"Molecular Weight": 294.4200000000001,
"QED": 0.852685663478256
} | C15H22N2O2S | ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CC(O)CC1C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -21.233715800000002,
"LogP": 2.644800000000003,
"Molecular Weight": 553.7890000000003,
"QED": 0.12190045696807049
} | C29H55N5O5 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC(O)CC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(N)=O'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(O)CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']]] |
COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cc(C)on1)C2 | {
"ESOL (logS)": -6.2808072,
"LogP": 0.7266200000000003,
"Molecular Weight": 323.39300000000003,
"QED": 0.7777815058312791
} | C16H25N3O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
O=C(NC1(c2ccc(Br)cc2)CC1)C1CC2CCC1O2 | {
"ESOL (logS)": -5.913416800000002,
"LogP": 3.121900000000002,
"Molecular Weight": 336.2290000000001,
"QED": 0.9210575364559461
} | C16H18BrNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
C=CC12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C | {
"ESOL (logS)": -2.6739454,
"LogP": 1.1511999999999998,
"Molecular Weight": 263.337,
"QED": 0.722052397581839
} | C15H21NO3 | ['[10*]N1C(=O)C2C3CC4C(OC1(C=C)C42)C3O', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[10*]N1C(=O)C2C3CC4C(OC1(C=C)C42)C3O', ['8', '10']]] |
COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1 | {
"ESOL (logS)": -9.636243000000002,
"LogP": 3.5187800000000022,
"Molecular Weight": 461.5180000000002,
"QED": 0.5002107635062278
} | C26H27N3O5 | ['[3*]OC', '[1*]C(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1... |
Cc1cccn2c(=O)c(C(=O)NCC3CCCO3)cnc12 | {
"ESOL (logS)": -4.019761399999999,
"LogP": 0.9117199999999994,
"Molecular Weight": 287.31899999999996,
"QED": 0.9105139469888438
} | C15H17N3O3 | ['[16*]c1cnc2c(C)cccn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2c(C)cccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCCNC(=O)c1nc2c(o1)CN(c1ncccn1)C2 | {
"ESOL (logS)": -4.740933200000001,
"LogP": 1.1246,
"Molecular Weight": 273.29600000000005,
"QED": 0.898411134639969
} | C13H15N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2nc([14*])oc2C1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1Cc2nc([14*])oc2C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1Cc2nc([14*])oc2C1', ['6', '14']]] |
Cc1ccn(CC(=O)N2CCCCCC2)c(=O)c1C#N | {
"ESOL (logS)": -3.6522132,
"LogP": 1.4310000000000003,
"Molecular Weight": 273.33599999999996,
"QED": 0.8183938629191116
} | C15H19N3O2 | ['[9*]n1ccc(C)c(C#N)c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(C)c(C#N)c1=O', ['8', '9']]] |
CS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1 | {
"ESOL (logS)": -4.8897252,
"LogP": 1.5262999999999998,
"Molecular Weight": 333.2510000000001,
"QED": 0.842286924222487
} | C12H17BrN2O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1 | {
"ESOL (logS)": -9.1483486,
"LogP": 2.7813000000000008,
"Molecular Weight": 338.408,
"QED": 0.7464258561341949
} | C15H19FN4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14... |
O=C(c1ccc(N2CCCC2=O)cc1)N1CCc2sccc2C1 | {
"ESOL (logS)": -5.0820522000000015,
"LogP": 3.0734000000000012,
"Molecular Weight": 326.42100000000005,
"QED": 0.8508186110528536
} | C18H18N2O2S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N1CCc2sccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.8151016,
"LogP": 2.3403,
"Molecular Weight": 312.37300000000005,
"QED": 0.9383415354640359
} | C17H20N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(=O)Nc1cccc(NC(=O)CNC(=O)c2cc(F)cc(F)c2)c1 | {
"ESOL (logS)": -6.7411612,
"LogP": 2.2916999999999996,
"Molecular Weight": 347.32099999999997,
"QED": 0.7754798528431017
} | C17H15F2N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1',... |
CC/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)C[C@H](C)C(=O)OC | {
"ESOL (logS)": -20.825456200000005,
"LogP": 5.158600000000005,
"Molecular Weight": 611.8610000000001,
"QED": 0.09325235546039858
} | C34H61NO8 | ['[7*]=CCC', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', '[3*]O[3*]', '[1*]C(N)=O', '[7*]=C[C@H](C)C(O)[C@@H](C)C=[7*]', '[1*]C(=O)[C@@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)C=[7*]', '[3*]OC'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)C=[7*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', ['3', '4']], ['[7*]=CCC', '[4*][C@H]([C@@H](C)[C@H](O)[C@@H](C)CC(=[7*])C)[C@@H](C)C=[7*]', ['7', '7']], ['[4*][C@H]([... |
O=C(NCc1ccccc1-c1ccncc1)c1nccnc1C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -8.899921800000001,
"LogP": 3.860000000000003,
"Molecular Weight": 427.43900000000014,
"QED": 0.4870960909622624
} | C24H18FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1ccncc1', '[14*]c1nccnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]',... |
Cc1cccc2cnn(CCC(=O)NCc3ccc(F)cc3)c12 | {
"ESOL (logS)": -7.216333600000001,
"LogP": 3.1903200000000016,
"Molecular Weight": 311.36,
"QED": 0.7863923304226371
} | C18H18FN3O | ['[9*]n1ncc2cccc(C)c21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cccc(C)c21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(Cc1cccs1)Nc1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -4.680872399999999,
"LogP": 2.0988999999999995,
"Molecular Weight": 273.317,
"QED": 0.6830506018236928
} | C13H11N3O2S | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCO | {
"ESOL (logS)": -25.755175800000004,
"LogP": 3.481500000000009,
"Molecular Weight": 925.134,
"QED": 0.06311764597994458
} | C48H72N6O12 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N([5*])C', '[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([13*])Cc2ccc(O)c(c2)-c2cc1ccc2[16*]', '[6*]C(=O)O', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([13*])Cc2ccc(O)c(c2)-c2cc1ccc2[16*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*... |
Cn1cnnc1SCCC(=O)NCC1CCCO1 | {
"ESOL (logS)": -5.867494599999999,
"LogP": 0.5924999999999996,
"Molecular Weight": 270.35799999999995,
"QED": 0.7663296306642765
} | C11H18N4O2S | ['[14*]c1nncn1C', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
Nc1cccc2ccnc(C(=O)NC3CCCCC3)c12 | {
"ESOL (logS)": -4.474042600000001,
"LogP": 2.879500000000001,
"Molecular Weight": 269.34799999999996,
"QED": 0.8236528003875118
} | C16H19N3O | ['[14*]c1nccc2cccc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nccc2cccc(N)c12', ['6', '14']]] |
O=C(CCCc1ccc(Cl)cc1)N1CCc2nc[nH]c(=O)c2CC1 | {
"ESOL (logS)": -6.175388000000002,
"LogP": 2.3734,
"Molecular Weight": 345.8300000000001,
"QED": 0.9247403699386693
} | C18H20ClN3O2 | ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCc2nc[nH]c(=O)c2CC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2nc[nH]c(=O)c2CC1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C(=O)N(c1ccc(F)cn1)C1CCOCC1)c1ccsc1 | {
"ESOL (logS)": -6.876056200000001,
"LogP": 3.5979000000000028,
"Molecular Weight": 334.41599999999994,
"QED": 0.8578636475146962
} | C17H19FN2O2S | ['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', '[14*]c1ccc(F)cn1', '[15*]C1CCOCC1', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1F)CC2 | {
"ESOL (logS)": -10.772233200000004,
"LogP": 4.925500000000004,
"Molecular Weight": 480.5110000000003,
"QED": 0.5029798926672958
} | C27H26F2N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[5*]N1CCc2c(F)ccc([16*])c2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCc2c(F)ccc([16*])c2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '... |
CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -5.281103400000001,
"LogP": 1.2504,
"Molecular Weight": 326.3470000000001,
"QED": 0.8752058391450233
} | C15H20F2N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CCc1cc(NCCNc2ccc3ccccc3n2)n2ncnc2n1 | {
"ESOL (logS)": -7.4911807999999995,
"LogP": 2.7589000000000006,
"Molecular Weight": 333.39900000000006,
"QED": 0.5282316178096632
} | C18H19N7 | ['[8*]CC', '[14*]c1cc([14*])n2ncnc2n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])n2ncnc2n1', ['8', '14']]] |
CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12 | {
"ESOL (logS)": -5.751048200000002,
"LogP": 4.493960000000002,
"Molecular Weight": 462.55700000000013,
"QED": 0.6461049237771488
} | C28H26N6O | ['[8*]CC', '[16*]c1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12'] | [['[8*]CC', '[16*]c1cc2c3c(c1)C1(C(=O)N3C(C)(C)CC2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12', ['8', '16']]] |
CC(C)N(C[C@H]1CCCCO1)C(=O)c1cc(Cl)nc(Cl)c1 | {
"ESOL (logS)": -7.054809600000001,
"LogP": 3.808100000000003,
"Molecular Weight": 331.24300000000005,
"QED": 0.7881454441827105
} | C15H20Cl2N2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1CCCCO1', '[1*]C([6*])=O', '[16*]c1cc(Cl)nc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)nc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCCO1', ['8', '13']]] |
O=C1NC2(CCCC2)C(=O)N1CC[NH+]1CCc2ccccc2C1 | {
"ESOL (logS)": -4.0554218,
"LogP": 0.49220000000000064,
"Molecular Weight": 314.40900000000005,
"QED": 0.7981368517735236
} | C18H24N3O2+ | ['[10*]N1C(=O)NC2(CCCC2)C1=O', '[4*]CC[8*]', '[5*][NH+]1CCc2ccccc2C1'] | [['[4*]CC[8*]', '[5*][NH+]1CCc2ccccc2C1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
CCC(C)(C)NS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 | {
"ESOL (logS)": -6.4862568,
"LogP": 1.1377999999999997,
"Molecular Weight": 325.39400000000006,
"QED": 0.8547584305253796
} | C13H19N5O3S | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[9*]n1cnnn1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[9*]n1cnnn1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['9', '16']]] |
CC(C)OC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1 | {
"ESOL (logS)": -13.358826200000005,
"LogP": 5.011100000000004,
"Molecular Weight": 411.58600000000035,
"QED": 0.5642618707319318
} | C26H37NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C([8*])CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C([8*])CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])CC[8*]', '[16*]c1... |
CCc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3C)nn2)nc1 | {
"ESOL (logS)": -7.9211002000000015,
"LogP": 2.8644200000000017,
"Molecular Weight": 349.43800000000005,
"QED": 0.6863554721850593
} | C20H23N5O | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc... |
CCN(CCC#N)C(=O)Cn1ccc2sccc2c1=O | {
"ESOL (logS)": -6.153895400000001,
"LogP": 1.82518,
"Molecular Weight": 289.36000000000007,
"QED": 0.8430285827818185
} | C14H15N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[8*]', '[9*]n1ccc2sccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2sccc2c1=O', ['8', '9']]] |
COc1ccc(C(O)CCN2CCCc3ccccc32)cc1N | {
"ESOL (logS)": -7.0677916000000005,
"LogP": 3.1537000000000006,
"Molecular Weight": 312.413,
"QED": 0.8327585195099281
} | C19H24N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[4*]CCC([8*])O', '[5*]N1CCCc2ccccc21'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CCC([8*])O', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[4*]CCC([8*])O', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CN1OC(n2cc3ccoc3nc2=O)CC1CO | {
"ESOL (logS)": -2.4228433999999996,
"LogP": 0.11609999999999993,
"Molecular Weight": 251.24199999999996,
"QED": 0.8159203431894797
} | C11H13N3O4 | ['[13*]C1CC([13*])N(C)O1', '[9*]n1cc2ccoc2nc1=O', '[8*]CO'] | [['[8*]CO', '[13*]C1CC([13*])N(C)O1', ['8', '13']], ['[9*]n1cc2ccoc2nc1=O', '[13*]C1CC([13*])N(C)O1', ['9', '13']]] |
CC[C@@H]1C(=O)N(CCO)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1 | {
"ESOL (logS)": -11.388081000000003,
"LogP": 3.7677000000000023,
"Molecular Weight": 522.6500000000004,
"QED": 0.45536299136876607
} | C28H38N6O4 | ['[8*]CC', '[5*]N1c2nc([14*])ncc2N(CCO)C(=O)[C@H]1[13*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]OC', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1c2nc([14*])ncc2N(CCO)C(=O)[C@H]1[13*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N1c2nc([14*])ncc2N(CCO)C(=O)[C@H]1[... |
COc1ccc(C(=O)N(C)CCn2cccn2)c(OC)c1 | {
"ESOL (logS)": -6.797552,
"LogP": 1.6725,
"Molecular Weight": 289.33500000000004,
"QED": 0.8115041653929066
} | C15H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[9*]n1cccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1c(C(=O)N[C@@H](C)c2ccccc2)c2cc(O)c(Br)cc2n1C1CCCCC1 | {
"ESOL (logS)": -9.334287800000006,
"LogP": 6.414020000000005,
"Molecular Weight": 455.3960000000003,
"QED": 0.4774954109898956
} | C24H27BrN2O2 | ['[9*]n1c(C)c([16*])c2cc(O)c(Br)cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c([16*])c2cc(O)c(Br)cc21', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(C)c([16*])c2cc(O)c(Br)cc21', '[15*]C1CCCCC1', ['9', '15']]] |
COCCNC(=O)c1c(Cl)ccc(Cl)c1Cl | {
"ESOL (logS)": -6.2583248000000005,
"LogP": 3.0230000000000015,
"Molecular Weight": 282.554,
"QED": 0.6808066972917223
} | C10H10Cl3NO2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1Cl', ['6', '16']]] |
CCNC(=O)N1CCCN(CCS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(CN)s3)cc2)CC1.Cl.Cl | {
"ESOL (logS)": -10.251508400000002,
"LogP": 2.3941000000000026,
"Molecular Weight": 587.6170000000002,
"QED": 0.4852998836770737
} | C21H32Cl2N4O5S3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[4*]CCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc([14*])s2)cc1', '[8*]CN', 'Cl', 'Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc([14*])s2)cc1', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[8*]CN', '[4*]CCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc([14*])s2)cc1', ['8', '14']]] |
CCCN(C(=O)c1ccoc1)C1CCc2ccccc2C1 | {
"ESOL (logS)": -6.749159200000001,
"LogP": 3.689300000000003,
"Molecular Weight": 283.37100000000004,
"QED": 0.857131402630454
} | C18H21NO2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[15*]C1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CS(=O)(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1 | {
"ESOL (logS)": -5.532105400000001,
"LogP": 1.6187999999999996,
"Molecular Weight": 329.3970000000001,
"QED": 0.8809075193343774
} | C14H20FN3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COC(=O)Cn1cc([N+](=O)[O-])nc1C | {
"ESOL (logS)": -3.0706427999999995,
"LogP": 0.27271999999999985,
"Molecular Weight": 199.166,
"QED": 0.39586733116740425
} | C7H9N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([N+](=O)[O-])nc1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1cc([N+](=O)[O-])nc1C', ['8', '9']]] |
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccccc1OC(F)F | {
"ESOL (logS)": -6.0994404,
"LogP": 1.4146999999999996,
"Molecular Weight": 322.287,
"QED": 0.8316271913837864
} | C16H14F2NO4- | ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C2', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@H]([15*])[C@@H]2C=C[C@H]1C2', ['6', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.