smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1cc(-c2c(C)noc2C)cc(C(O)c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -8.636700600000003,
"LogP": 5.092240000000005,
"Molecular Weight": 357.837,
"QED": 0.6903918122762402
} | C20H20ClNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1c(C)noc1C', '[8*]C([8*])O', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1c(C)noc1C', ['16', '16']]] |
CSc1ncc(C(=O)NCc2cccc(F)c2)c(-c2ccccc2)n1 | {
"ESOL (logS)": -7.880014400000001,
"LogP": 3.9346000000000023,
"Molecular Weight": 353.422,
"QED": 0.5576391059825567
} | C19H16FN3OS | ['[11*]SC', '[14*]c1ncc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[11*]SC', '[14*]c1ncc([16*])c([14*])n1', ['11', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Fc1cc(Cl)ccc1N1CCC(NC(c2ccc(Cl)cc2)c2cccnc2)CC1 | {
"ESOL (logS)": -9.645759800000004,
"LogP": 5.875500000000005,
"Molecular Weight": 430.35400000000016,
"QED": 0.5484495155650039
} | C23H22Cl2FN3 | ['[16*]c1ccc(Cl)cc1F', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cccnc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccc2[nH]c(=O)c(CN(Cc3nccn3C)C3CC3)cc2c1 | {
"ESOL (logS)": -7.5160722,
"LogP": 2.4348,
"Molecular Weight": 338.4110000000001,
"QED": 0.7497364686341652
} | C19H22N4O2 | ['[3*]OC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nccn1C', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['8', '16']]] |
COc1ccc(C(=O)CCC(=O)Nc2cccc(F)c2)cc1 | {
"ESOL (logS)": -8.0487824,
"LogP": 3.435900000000001,
"Molecular Weight": 301.317,
"QED": 0.8315758996013826
} | C17H16FNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cccnc21 | {
"ESOL (logS)": -6.1191694000000005,
"LogP": 2.714900000000001,
"Molecular Weight": 323.35200000000003,
"QED": 0.8015937157188853
} | C18H17N3O3 | ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cccnc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CS[C@H]1CC[C@@H](NC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)C1 | {
"ESOL (logS)": -7.1907352000000015,
"LogP": 2.7609000000000012,
"Molecular Weight": 361.5110000000001,
"QED": 0.8476858739827435
} | C19H27N3O2S | ['[11*]SC', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC[C@@H]([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[10*]N1CCC[C@@H]([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S... |
COc1cccc(-c2nc(SC)n(C)c(=O)c2C#N)c1OC | {
"ESOL (logS)": -5.6022844,
"LogP": 2.05808,
"Molecular Weight": 317.37000000000006,
"QED": 0.6343474906211642
} | C15H15N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[14*]c1nc([14*])n(C)c(=O)c1C#N', '[11*]SC', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[11*]SC', '[14*]c1nc([14*])n(C)c(=O)c1C#N', ['11', '14']], ['[14*]c1nc([14*])n(C)c(=O)c1C#N', '[16*]c1cccc([16*])c1[16*]', ['14', '16']]] |
Cc1nnnn1-c1ccc(CC(=O)NC(C)C2=CCCCC2)cc1 | {
"ESOL (logS)": -6.748120800000001,
"LogP": 2.51832,
"Molecular Weight": 325.4160000000001,
"QED": 0.8574454754994214
} | C18H23N5O | ['[9*]n1nnnc1C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C1=CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cccc2nnc(-c3cnc(N(C)C)nc3)n12 | {
"ESOL (logS)": -3.483895,
"LogP": 1.5607199999999999,
"Molecular Weight": 254.29700000000003,
"QED": 0.6942745464315361
} | C13H14N6 | ['[14*]c1nnc2cccc(C)n12', '[14*]c1ncc([16*])cn1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[14*]c1nnc2cccc(C)n12', '[14*]c1ncc([16*])cn1', ['14', '16']]] |
C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)CS(=O)(=O)C2(CCOCC2)C(=N)N1 | {
"ESOL (logS)": -6.465278900000001,
"LogP": 3.02517,
"Molecular Weight": 498.9390000000003,
"QED": 0.5978127189044383
} | C21H21ClF2N4O4S | ['[13*][C@]1(C)CS(=O)(=O)C2(CCOCC2)C(=N)N1', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)cc1F', ['6', '14']], ['[13*][C@]1(C)CS(=O)(=O)C2(CCOCC2)C(=N)N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
COc1cccc(C2CCN2C(=O)c2ccccc2-c2nc[nH]n2)c1 | {
"ESOL (logS)": -6.4756748,
"LogP": 3.067500000000001,
"Molecular Weight": 334.379,
"QED": 0.7958364715103254
} | C19H18N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[5*]N1CCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']], ['[14*]c1nc[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccc(S(=O)(=O)Nc2c(C)n[nH]c2C)c(C)c1C | {
"ESOL (logS)": -5.867475600000001,
"LogP": 2.4527800000000006,
"Molecular Weight": 309.3910000000001,
"QED": 0.9083245270658877
} | C14H19N3O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', '[5*]N[5*]', '[16*]c1c(C)n[nH]c1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']]] |
Cc1cccc(-c2nnc(NC(=O)c3cc4ccccc4oc3=O)o2)c1 | {
"ESOL (logS)": -5.895789600000001,
"LogP": 3.4037200000000007,
"Molecular Weight": 347.33000000000015,
"QED": 0.5703766393134442
} | C19H13N3O4 | ['[16*]c1cccc(C)c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(c3cccc(C(=N)N)c3)=NO2)cc1 | {
"ESOL (logS)": -12.2837083,
"LogP": 2.51457,
"Molecular Weight": 587.6660000000002,
"QED": 0.15194261404825496
} | C28H29N9O4S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1([13*])CC(c2cccc(C(=N)N)c2)=NO1', '[8*]C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1([13*])CC(c2cccc(C(=N)N)c2)=NO1', ['6', '13']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C[8*... |
CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | {
"ESOL (logS)": -21.500460000000007,
"LogP": 8.423400000000008,
"Molecular Weight": 531.8900000000003,
"QED": 0.1474748796558399
} | C34H63N2O2+ | ['[4*]CCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8',... |
Cc1cc(O)c(C(C)C)cc1NC(=O)c1cnn(C)c1 | {
"ESOL (logS)": -5.1288698,
"LogP": 2.809820000000001,
"Molecular Weight": 273.336,
"QED": 0.8449563974033789
} | C15H19N3O2 | ['[16*]c1cc([16*])c(O)cc1C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1C', ['8', '16']]] |
N#Cc1ccc2nc(Nc3ccc(Cl)cn3)sc2c1 | {
"ESOL (logS)": -5.196618800000001,
"LogP": 3.9599800000000016,
"Molecular Weight": 286.747,
"QED": 0.7743765451217799
} | C13H7ClN4S | ['[14*]c1nc2ccc(C#N)cc2s1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[5*]N[5*]', '[14*]c1nc2ccc(C#N)cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
Cl.Nc1ccc2nc3ccccc3c(NCCCCCCCCNc3c4ccccc4nc4ccc(N)cc34)c2c1 | {
"ESOL (logS)": -16.204349000000004,
"LogP": 8.540200000000004,
"Molecular Weight": 565.1650000000003,
"QED": 0.07138927907766818
} | C34H37ClN6 | ['Cl', '[16*]c1c2ccccc2nc2ccc(N)cc12', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccc(N)cc12'] | [['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccc(N)cc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccc(N)cc12', ['5', '16']]] |
CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1 | {
"ESOL (logS)": -9.7605218,
"LogP": 2.673700000000001,
"Molecular Weight": 307.43399999999997,
"QED": 0.7126837741759053
} | C18H29NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC(C)(C)C[4*]', '[3*]O[3*]', '[1*]C(=O)C([8*])CO', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)(C)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1CNC(=O)Cn1c(-c2ccccn2)noc1=O | {
"ESOL (logS)": -6.632780799999999,
"LogP": 1.2232999999999998,
"Molecular Weight": 340.33900000000006,
"QED": 0.7242891471487104
} | C17H16N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1c([14*])noc1=O', '[14*]c1ccccn1', ['14', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC1=O | {
"ESOL (logS)": -26.93196340000003,
"LogP": -7.354899999999958,
"Molecular Weight": 1667.9920000000006,
"QED": 0.013660884125265471
} | C71H114N26O17S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)CNC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([15*])CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]CCCN=C(N)N', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[1*]C([6*])=O', '[5*]N[5*]', ... | [['[1*]C(=O)[C@@H](N)CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](CCCN=C(N)N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]([13*])... |
CCc1ocnc1C(=O)NCc1cc(OC)nc2ccccc12 | {
"ESOL (logS)": -6.790308200000001,
"LogP": 2.7238000000000007,
"Molecular Weight": 311.341,
"QED": 0.7836681281896387
} | C17H17N3O3 | ['[8*]CC', '[14*]c1ncoc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])c2ccccc2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c2ccccc2n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1ncoc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c2ccccc2n1', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C | {
"ESOL (logS)": -17.190384000000005,
"LogP": 7.82940000000001,
"Molecular Weight": 969.0099999999999,
"QED": 0.1770957089088807
} | C48H71Cl2N3O13 | ['[8*]CC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', '[3*]O[3*]', '[1*]C([1*])=O', '[10*]N1C(=O)OC[C@@H]1C', '[3*]O[3*]', '[13*]C1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N([5*])C', '[15*]C1CCCC1', '[3*]OC', '[8*]CC[8*]', '[16*]c1ccc(C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[10*]N1C(=O)OC[C@@H]1C', ['1', '10']], ['[3*]OC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '1... |
CC(C)(C)C(=O)NCCNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.269373199999999,
"LogP": 1.7177999999999995,
"Molecular Weight": 266.316,
"QED": 0.8151903821967449
} | C14H19FN2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(C)(C)C', '[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*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6c(C)cccc6nc45)cccc3cc12 | {
"ESOL (logS)": -14.541328400000006,
"LogP": 6.578040000000007,
"Molecular Weight": 583.7360000000002,
"QED": 0.1405877303928341
} | C37H37N5O2 | ['[16*]c1cccc2cc3c(C)cccc3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cc3c(C)cccc3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cc3c(C)cccc3nc12', ['6', '... |
Cc1ccccc1NC(=O)Cc1ccc2cc(N)ccc2n1 | {
"ESOL (logS)": -5.619565400000001,
"LogP": 3.3066200000000014,
"Molecular Weight": 291.354,
"QED": 0.7274322159596999
} | C18H17N3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc2cc(N)ccc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc2cc(N)ccc2n1', ['8', '14']]] |
COc1cccc(CNC(=O)C(O)c2cc(Cl)cc(Cl)c2)n1 | {
"ESOL (logS)": -6.989886800000001,
"LogP": 2.7468000000000004,
"Molecular Weight": 341.194,
"QED": 0.8772938531674203
} | C15H14Cl2N2O3 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[1*]C(=O)C([8*])O', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
CCC(=O)Nc1ccc(NCc2cnc(C)s2)cc1 | {
"ESOL (logS)": -7.000973000000001,
"LogP": 3.4121200000000016,
"Molecular Weight": 275.37699999999995,
"QED": 0.8788594432516987
} | C14H17N3OS | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCNC(=O)c1cccc(NC(=O)Cn2ccc(=O)n(C)c2=O)c1 | {
"ESOL (logS)": -5.019434800000001,
"LogP": -0.06459999999999977,
"Molecular Weight": 330.34400000000005,
"QED": 0.801259858797285
} | C16H18N4O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']]] |
CCOC(=O)c1noc2ncnc(Nc3ccc4c(c3)OCCO4)c12 | {
"ESOL (logS)": -5.7171872000000015,
"LogP": 2.3093000000000004,
"Molecular Weight": 342.3110000000002,
"QED": 0.71420529265339
} | C16H14N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncnc2onc([14*])c12', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncnc2onc([14*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc2onc([14*])c12', ['6', '14']]] |
O=C(NCc1cccnn1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.019784600000001,
"LogP": 2.631100000000001,
"Molecular Weight": 368.41800000000006,
"QED": 0.7208631692910188
} | C18H16N4O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccnn1', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccnn1', ['8', '14']]] |
C/N=C(\N)Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | {
"ESOL (logS)": -9.577589000000001,
"LogP": 4.201000000000003,
"Molecular Weight": 361.4450000000001,
"QED": 0.4887331935081296
} | C22H23N3O2 | ['[5*]N/C(N)=N/C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N/C(N)=N/C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]'... |
N#CCCN(CCC#N)C(=O)Cc1ccccc1Br | {
"ESOL (logS)": -7.7351408,
"LogP": 2.6475600000000012,
"Molecular Weight": 320.19,
"QED": 0.8090166778841597
} | C14H14BrN3O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2(O)CCCC2)c1 | {
"ESOL (logS)": -5.7131690000000015,
"LogP": 2.0069999999999997,
"Molecular Weight": 340.44500000000016,
"QED": 0.7810900117063344
} | C16H24N2O4S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(O)CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(O)CCCC1', ['6', '15']]] |
CCC(=O)Nc1cccc(NC(=O)c2ccc(OC)cc2)c1 | {
"ESOL (logS)": -7.136200400000001,
"LogP": 3.296000000000001,
"Molecular Weight": 298.342,
"QED": 0.8896840140120178
} | C17H18N2O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C(N)=O)C1 | {
"ESOL (logS)": -5.3062674,
"LogP": 2.5981000000000005,
"Molecular Weight": 323.4620000000001,
"QED": 0.8975365369742633
} | C16H25N3O2S | ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[6*]C(N)=O'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['6', '16']]] |
O=C(Sc1ccccc1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -9.891371600000003,
"LogP": 6.576700000000003,
"Molecular Weight": 409.36300000000006,
"QED": 0.4462233254363876
} | C18H14Cl2N2OS2 | ['[11*]SC(=O)S[11*]', '[16*]c1ccccc1', '[4*]C([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C([8*])C[8*]', '[11*]SC(=O)S[11*]', ['4', '11']], ['[4*]C([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[11*]SC(=O)S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C... | {
"ESOL (logS)": -103.40155659999971,
"LogP": -21.1398600000003,
"Molecular Weight": 4371.881999999983,
"QED": 0.007283391882229928
} | C183H261N53O59S7 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H](... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]... |
O=C(CNC(=O)C1CCCC1)NCCC1CC2CCC1C2 | {
"ESOL (logS)": -7.237261599999999,
"LogP": 2.2352999999999996,
"Molecular Weight": 292.423,
"QED": 0.7885285616142466
} | C17H28N2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CC2CCC1C2'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
O=C(Cc1ccc(F)cc1Cl)CC1CCOCC1 | {
"ESOL (logS)": -6.493194200000001,
"LogP": 3.4074000000000018,
"Molecular Weight": 270.731,
"QED": 0.8380959620067316
} | C14H16ClFO2 | ['[8*]CC(=O)C[8*]', '[16*]c1ccc(F)cc1Cl', '[15*]C1CCOCC1'] | [['[8*]CC(=O)C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[8*]CC(=O)C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
CCCCC#C/C=C\C#CCCCCCCC(O)C(=O)O | {
"ESOL (logS)": -10.2576896,
"LogP": 3.525700000000002,
"Molecular Weight": 290.40299999999996,
"QED": 0.504336609286068
} | C18H26O3 | ['[7*]=CC#CCCCC', '[7*]=CC#CCCCCCCC(O)C(=O)O'] | [['[7*]=CC#CCCCC', '[7*]=CC#CCCCCCCC(O)C(=O)O', ['7', '7']]] |
CCOc1cc(CNC(=O)N2CCOCC2C2CC2)ccc1OC | {
"ESOL (logS)": -7.5443882,
"LogP": 2.414300000000001,
"Molecular Weight": 334.41600000000005,
"QED": 0.8678292490191534
} | C18H26N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*]... |
CC(=O)NCCCNC(C)=O | {
"ESOL (logS)": -3.2955271999999995,
"LogP": -0.3513000000000006,
"Molecular Weight": 158.201,
"QED": 0.5492581148454713
} | C7H14N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl | {
"ESOL (logS)": -14.167670400000004,
"LogP": -3.066599999999995,
"Molecular Weight": 827.6820000000001,
"QED": 0.07843477572213647
} | C22H28Cl2N8O14S4 | ['[16*]c1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]'... |
C[n+]1ccn(CCOCCCl)c1/C=N/O.[Cl-] | {
"ESOL (logS)": -3.961955800000001,
"LogP": -2.6198999999999977,
"Molecular Weight": 268.144,
"QED": 0.15332272285265117
} | C9H15Cl2N3O2 | ['[9*]n1cc[n+](C)c1/C=N/O', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CCCl', '[Cl-]'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCl', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cc[n+](C)c1/C=N/O', ['8', '9']]] |
Cc1cc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)n(C)n1 | {
"ESOL (logS)": -6.306803800000001,
"LogP": 2.5121200000000004,
"Molecular Weight": 395.51100000000025,
"QED": 0.733718702515388
} | C21H29N7O | ['[14*]c1cc(C)nn1C', '[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H](C)C1', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)nn1C', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', ['9', '15']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[5*]N1C[C@@H]([15*])[C@H](C)C1', ['14', '15']]] |
Cc1cc(C2CC2)c(C(O)c2nc3cc(C#N)cnc3[nH]2)c2cc[nH]c12 | {
"ESOL (logS)": -5.98141,
"LogP": 3.578400000000001,
"Molecular Weight": 343.39000000000004,
"QED": 0.5289826144303902
} | C20H17N5O | ['[16*]c1cc(C)c2[nH]ccc2c1[16*]', '[15*]C1CC1', '[8*]C([8*])O', '[14*]c1nc2cc(C#N)cnc2[nH]1'] | [['[8*]C([8*])O', '[14*]c1nc2cc(C#N)cnc2[nH]1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cc(C)c2[nH]ccc2c1[16*]', ['8', '16']], ['[15*]C1CC1', '[16*]c1cc(C)c2[nH]ccc2c1[16*]', ['15', '16']]] |
COc1ccc(Br)cc1-c1nc(-c2cccnc2)cs1 | {
"ESOL (logS)": -6.874085400000002,
"LogP": 4.643200000000003,
"Molecular Weight": 347.237,
"QED": 0.6921538798186853
} | C15H11BrN2OS | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Br)cc1[16*]', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC1=CC[C@H](C(C)C)C(C(O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O | {
"ESOL (logS)": -10.862813400000004,
"LogP": 5.119900000000005,
"Molecular Weight": 464.7220000000002,
"QED": 0.5786655219777076
} | C29H40O3Si | ['[15*]C1C(=O)C(C)=CC[C@@H]1[15*]', '[8*]C(C)C', '[4*][C@H](C)C([8*])O', '[3*]O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C'] | [['[3*]O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C', '[4*][C@H](C)C([8*])O', ['3', '4']], ['[8*]C(C)C', '[15*]C1C(=O)C(C)=CC[C@@H]1[15*]', ['8', '15']], ['[4*][C@H](C)C([8*])O', '[15*]C1C(=O)C(C)=CC[C@@H]1[15*]', ['8', '15']]] |
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.163802600000004,
"LogP": 2.9757000000000025,
"Molecular Weight": 535.0180000000004,
"QED": 0.3884229959364673
} | C25H27ClN2O7S | ['[3*]OC', '[4*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[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*]c1ccc(Cl)cc... |
CN1CCN(c2nsc3ccc(-c4ccc(OCCN5CCCC5)cc4)cc23)CC1 | {
"ESOL (logS)": -9.143618600000003,
"LogP": 4.189700000000004,
"Molecular Weight": 422.59800000000035,
"QED": 0.5946962742958163
} | C24H30N4OS | ['[5*]N1CCN(C)CC1', '[14*]c1nsc2ccc([16*])cc12', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[14*]c1nsc2ccc([16*])cc12', ['5', '14']], ['[14*]c1nsc2ccc([16*])cc12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Clc1ccc(-c2cn3ccccc3n2)cc1 | {
"ESOL (logS)": -4.168289400000001,
"LogP": 3.654700000000002,
"Molecular Weight": 228.68200000000002,
"QED": 0.6214978742506762
} | C13H9ClN2 | ['[16*]c1ccc(Cl)cc1', '[14*]c1cn2ccccc2n1'] | [['[14*]c1cn2ccccc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)n1ccc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1 | {
"ESOL (logS)": -3.8656262000000003,
"LogP": 0.65358,
"Molecular Weight": 299.33400000000006,
"QED": 0.832638374414848
} | C15H17N5O2 | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[9*]n1c(=O)c(C#N)c2n(c1=O)CCC2'] | [['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c(C#N)c2n(c1=O)CCC2', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']]] |
CCCc1nc(C)c2c(C)nc3ccc(C)nc3n12 | {
"ESOL (logS)": -4.620703200000001,
"LogP": 3.155260000000002,
"Molecular Weight": 254.337,
"QED": 0.7052146384230678
} | C15H18N4 | ['[8*]CCC', '[14*]c1nc(C)c2c(C)nc3ccc(C)nc3n12'] | [['[8*]CCC', '[14*]c1nc(C)c2c(C)nc3ccc(C)nc3n12', ['8', '14']]] |
CNC(=O)c1cnc(COc2ccc(C(C)C)cc2)nc1N | {
"ESOL (logS)": -6.2763484,
"LogP": 2.1208,
"Molecular Weight": 300.362,
"QED": 0.8824064180565127
} | C16H20N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc2ccncc2n2c(-c3cc(N4CCOCC4)ccc3Cl)nnc12 | {
"ESOL (logS)": -5.1960914,
"LogP": 3.137920000000001,
"Molecular Weight": 380.839,
"QED": 0.5318646864912149
} | C19H17ClN6O | ['[14*]c1nnc2c(C)nc3ccncc3n12', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1nnc2c(C)nc3ccncc3n12', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
CCOC(=O)CN(C(=O)c1ccc(C)c(O)c1)C(C)C | {
"ESOL (logS)": -6.2739048,
"LogP": 2.11432,
"Molecular Weight": 279.33600000000007,
"QED": 0.8382915219803578
} | C15H21NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(O)c1', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(O)c1', ['6', '16']]] |
Clc1ccc2c(NCCCn3cnc4c(N5CCCCCC5)nc(Cl)nc43)ccnc2c1 | {
"ESOL (logS)": -10.173786600000003,
"LogP": 5.563900000000004,
"Molecular Weight": 470.40800000000024,
"QED": 0.29378384615971975
} | C23H25Cl2N7 | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', '[5*]N1CCCCCC1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['8', '9']]] |
CC(=O)c1cccc(OCc2nc(COc3ccccc3)no2)c1 | {
"ESOL (logS)": -8.7959092,
"LogP": 3.430200000000002,
"Molecular Weight": 324.33599999999996,
"QED": 0.6198766588803558
} | C18H16N2O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', [... |
CCCn1nnnc1NC(=O)c1ccc(C)c(Cl)c1 | {
"ESOL (logS)": -5.585580800000001,
"LogP": 2.2972200000000003,
"Molecular Weight": 279.731,
"QED": 0.9319012827825907
} | C12H14ClN5O | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(Cl)c1', ['6', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']]] |
CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -9.449243000000003,
"LogP": 2.9575000000000014,
"Molecular Weight": 358.3900000000001,
"QED": 0.5336684337765654
} | C20H22O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc... |
CCc1sc(-c2cc3cccc(OC)c3oc2=O)nc1-c1ccc(C)cc1C | {
"ESOL (logS)": -8.533194600000005,
"LogP": 5.771340000000006,
"Molecular Weight": 391.49200000000013,
"QED": 0.4143840428265286
} | C23H21NO3S | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[16*]c1cc2cccc([16*])c2oc1=O', '[3*]OC', '[16*]c1ccc(C)cc1C'] | [['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', ['3', '16']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1cc2cccc([16*])c2oc1=O', ['14', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(C)cc1C', ['14', '16']]] |
O=C(NCCOCC(F)(F)F)Nc1cccc(Br)c1 | {
"ESOL (logS)": -7.375172400000001,
"LogP": 3.1495000000000015,
"Molecular Weight": 341.127,
"QED": 0.8087418273553619
} | C11H12BrF3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[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*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CC(NC(=O)CCCNC(=O)c1ccco1)C1CCCCC1 | {
"ESOL (logS)": -8.4007152,
"LogP": 2.874600000000001,
"Molecular Weight": 306.4060000000002,
"QED": 0.7609076645017777
} | C17H26N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([8*])C', '[15*]C1CCCCC1', ['8', '15']]] |
CCC[C@@H]1CN(c2ncnc3ccsc23)C[C@H]1NS(C)(=O)=O | {
"ESOL (logS)": -6.3515408,
"LogP": 1.8453999999999997,
"Molecular Weight": 340.47400000000005,
"QED": 0.8988372617962166
} | C14H20N4O2S2 | ['[8*]CCC', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[14*]c1ncnc2ccsc12', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[14*]c1ncnc2ccsc12', ['5', '14']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]CCC', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['8', '15']]] |
C=CCCCN(C)S(=O)(=O)c1ccc(CC)s1 | {
"ESOL (logS)": -8.3424586,
"LogP": 2.8972000000000016,
"Molecular Weight": 273.42299999999994,
"QED": 0.565655315598451
} | C12H19NO2S2 | ['[4*]CCCC=C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([14*])s1', '[8*]CC'] | [['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']]] |
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1 | {
"ESOL (logS)": -18.482573600000002,
"LogP": 5.615700000000005,
"Molecular Weight": 611.7230000000001,
"QED": 0.12211070459668996
} | C36H42N3O4P | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H](CCC([8*])[8*])CP(=O)(O)[C@@H](N)CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](CCC([8*])[8*])CP(=O)(O)[C@@H](N)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](CCC([8*])[8*])CP(=O)(O)[C@@H](N)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](CCC([8*])[8*])CP... |
Cc1ccc2ncc(C(=O)NC(C)C3CCC3)n2c1 | {
"ESOL (logS)": -5.004995000000001,
"LogP": 2.5611200000000007,
"Molecular Weight": 257.337,
"QED": 0.9181965802273485
} | C15H19N3O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']], ['[4*]C([8*])C', '[15*]C1CCC1', ['8', '15']]] |
C=CCc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC | {
"ESOL (logS)": -8.219116800000002,
"LogP": 3.560900000000002,
"Molecular Weight": 337.37900000000013,
"QED": 0.6744069165092326
} | C19H19N3O3 | ['[8*]CC=C', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[8*]CC=C', '[16*]c1cc([1... |
COc1cc2c(cc1O)NC(=S)[C@@H]1CCCN1C2=O | {
"ESOL (logS)": -3.0173935999999992,
"LogP": 1.7582999999999998,
"Molecular Weight": 278.33299999999997,
"QED": 0.7664770685230973
} | C13H14N2O3S | ['[3*]OC', '[16*]c1cc2c(cc1O)NC(=S)[C@@H]1CCCN1C2=O'] | [['[3*]OC', '[16*]c1cc2c(cc1O)NC(=S)[C@@H]1CCCN1C2=O', ['3', '16']]] |
Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)CC1=O)N2 | {
"ESOL (logS)": -6.089472600000004,
"LogP": 5.619320000000004,
"Molecular Weight": 370.8550000000002,
"QED": 0.6841297220172375
} | C21H20ClFN2O | ['[13*]C1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)C2', '[16*]c1c(F)cccc1Cl'] | [['[13*]C1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)C2', '[16*]c1c(F)cccc1Cl', ['13', '16']]] |
COc1cc(C(=O)n2nnc3ccccc32)cc(OC)c1OC | {
"ESOL (logS)": -5.6322686,
"LogP": 2.1456,
"Molecular Weight": 313.3130000000001,
"QED": 0.7343952035191524
} | C16H15N3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)n1nnc2ccccc21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)n1nnc2ccccc21', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]] |
C=CCC1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1 | {
"ESOL (logS)": -7.2065584,
"LogP": 2.1634,
"Molecular Weight": 305.422,
"QED": 0.8194566718823857
} | C17H27N3O2 | ['[8*]CC=C', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[8*]CC=C', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(F)c3C)C2=O)cc1 | {
"ESOL (logS)": -6.554646400000001,
"LogP": 2.8482400000000014,
"Molecular Weight": 369.39600000000013,
"QED": 0.8137325910751663
} | C20H20FN3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@]([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)N[C@]([13*])(C)C1=O', '[16*]c1ccc(C)cc1', ['13', '16']]] |
Cc1ccc2nc(-c3cccc(N)c3)c(CN3CCOCC3)n2c1 | {
"ESOL (logS)": -5.379150000000001,
"LogP": 2.72412,
"Molecular Weight": 322.4120000000001,
"QED": 0.7534367520948301
} | C19H22N4O | ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1cccc(N)c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1cccc(N)c1', ['14', '16']]] |
Cc1cn([C@@H]2C=C[C@H](CO)O2)c(=O)nc1N | {
"ESOL (logS)": -1.9113249999999995,
"LogP": -0.42018000000000016,
"Molecular Weight": 223.23199999999997,
"QED": 0.6644203931928697
} | C10H13N3O3 | ['[9*]n1cc(C)c(N)nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(N)nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '13']]] |
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)C(C)Cc1ccccc1 | {
"ESOL (logS)": -6.5868454000000005,
"LogP": 2.1344399999999997,
"Molecular Weight": 338.41100000000006,
"QED": 0.747880590201147
} | C19H22N4O2 | ['[16*]c1c(C)nc2cc(=O)[nH]n2c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)nc2cc(=O)[nH]n2c1C', ['8', '16']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cc[nH]n5)cc(C(F)(F)F)c3)CC4)ccnc2N1 | {
"ESOL (logS)": -9.843253400000002,
"LogP": 5.454800000000003,
"Molecular Weight": 547.537,
"QED": 0.30778542860331365
} | C29H24F3N5O3 | ['[16*]c1ccnc2c1CCC(=O)N2', '[3*]O[3*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[14*]c1cc[nH]n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccnc2c1CCC(=O)N2', ['3', '16']], ['[3*]O[3*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16... |
CC(C)CC(NC(=O)c1cccc(Cl)c1)C(=O)O | {
"ESOL (logS)": -6.5668466,
"LogP": 2.5690999999999997,
"Molecular Weight": 269.728,
"QED": 0.8633111788761741
} | C13H16ClNO3 | ['[4*]C(CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC(C)C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
Cc1sc(=O)n(CC(=O)NC2CCCCC2C)c1C | {
"ESOL (logS)": -4.880506,
"LogP": 2.22154,
"Molecular Weight": 282.409,
"QED": 0.9239264636327328
} | C14H22N2O2S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
CNC(=O)c1nc2ccc(Cl)cc2n1C | {
"ESOL (logS)": -2.7020796000000002,
"LogP": 1.5863,
"Molecular Weight": 223.66299999999998,
"QED": 0.7982089422401382
} | C10H10ClN3O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cc2n1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cc2n1C', ['6', '14']]] |
COC(=O)CC1(CS(=O)(=O)N2CCc3cc(F)ccc3C2)CC1 | {
"ESOL (logS)": -6.562551800000001,
"LogP": 1.8569000000000004,
"Molecular Weight": 341.40400000000017,
"QED": 0.767039695691683
} | C16H20FNO4S | ['[3*]OC', '[1*]C(=O)C[8*]', '[15*]C1([15*])CC1', '[8*]CS([12*])(=O)=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[5*]N1CCc2cc(F)ccc2C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CS([12*])(=O)=O', '[15*]C1([15*])CC1', ['8', '15']]] |
COC(=O)c1n[nH]c(N)c1-c1cccc(Cl)c1 | {
"ESOL (logS)": -3.8066796000000003,
"LogP": 2.0988999999999995,
"Molecular Weight": 251.67300000000003,
"QED": 0.8011812448541985
} | C11H10ClN3O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1n[nH]c(N)c1[16*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(N)c1[16*]', ['6', '14']], ['[14*]c1n[nH]c(N)c1[16*]', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CS(=O)(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.456422800000002,
"LogP": 4.332300000000004,
"Molecular Weight": 353.39900000000006,
"QED": 0.5164623329923465
} | C19H15NO4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[16*]c1ccccc1'] | [['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['16', '16']], ['[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N | {
"ESOL (logS)": -4.528108,
"LogP": 2.0633,
"Molecular Weight": 252.29499999999996,
"QED": 0.8349638456797507
} | C11H12N2O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']]] |
Cc1cc(=O)oc2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc12 | {
"ESOL (logS)": -6.206992600000002,
"LogP": 3.818520000000002,
"Molecular Weight": 355.3750000000001,
"QED": 0.31890583119214855
} | C17H13N3O4S | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[5*]NC(=S)N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
Cc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1.[Br-] | {
"ESOL (logS)": -6.4776874000000015,
"LogP": 0.3875200000000003,
"Molecular Weight": 466.37900000000025,
"QED": 0.4037021922100816
} | C24H24BrN3O2 | ['[16*]c1ccc(C)cc1', '[8*]CCC[n+]1cc([14*])n2c1CCC2', '[10*]N1C(=O)c2ccccc2C1=O', '[Br-]'] | [['[8*]CCC[n+]1cc([14*])n2c1CCC2', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]CCC[n+]1cc([14*])n2c1CCC2', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)Nc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1 | {
"ESOL (logS)": -7.4252280000000015,
"LogP": 3.1845000000000008,
"Molecular Weight": 409.51500000000016,
"QED": 0.5174464783456529
} | C21H23N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cc2c([14*])ncc([16*])c2s1', '[5*]N[5*]', '[15*][C@H]1CCCNC1', '[6*]C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncc([16*])c2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CCCNC1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1cc2c([14*])ncc([16*])c2s1', ['6', '16']], ['[14*]c1cc2c([14*])ncc([16*])c2s1', '[16*]c1ccc... |
Cl.NCCN | {
"ESOL (logS)": -0.4898062000000002,
"LogP": -0.6743999999999999,
"Molecular Weight": 96.56100000000002,
"QED": 0.4548433519335365
} | C2H9ClN2 | ['Cl', 'NCCN'] | [] |
CNC(=O)c1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 | {
"ESOL (logS)": -7.9815282000000005,
"LogP": 3.187100000000002,
"Molecular Weight": 326.396,
"QED": 0.8565031143563581
} | C19H22N2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['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*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([1... |
Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1 | {
"ESOL (logS)": -8.028488000000003,
"LogP": 4.936420000000003,
"Molecular Weight": 437.5070000000001,
"QED": 0.37065884516450454
} | C25H23N7O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])ccn2c1N', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])ccn2c1N', ['16', '16']], ['[16*]c1cnc2c([16*])ccn2c1N', '[16*]c1cnn(C)c1', ['16', '16'... |
c1ccc(COc2ccccc2-c2nnc(SCc3ccccc3)o2)cc1 | {
"ESOL (logS)": -10.544660000000002,
"LogP": 5.607900000000004,
"Molecular Weight": 374.46500000000003,
"QED": 0.3936563572524546
} | C22H18N2O2S | ['[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*... |
CSc1nc(NCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | {
"ESOL (logS)": -10.963318200000003,
"LogP": 5.7938000000000045,
"Molecular Weight": 444.39100000000013,
"QED": 0.22206300422019007
} | C21H19Cl2N5S | ['[11*]SC', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[8*]CC([8*])Cl', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]CC([8*])Cl', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]CC([8*])Cl', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[9*]n1ncc2c([14*])nc([14*])nc21', ['1... |
COc1cccc(OC)c1OC1CCN(C(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -7.085761000000001,
"LogP": 2.782400000000001,
"Molecular Weight": 342.39500000000004,
"QED": 0.8360839606801062
} | C19H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1 | {
"ESOL (logS)": -8.659633000000003,
"LogP": 4.434900000000003,
"Molecular Weight": 428.3300000000002,
"QED": 0.6014910305293443
} | C21H22BrN3O2 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Br)cc1[16*]', ['14', '16']]] |
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cccc(F)c3)ccc21 | {
"ESOL (logS)": -5.511797399999999,
"LogP": 1.4945999999999993,
"Molecular Weight": 349.387,
"QED": 0.7756507868403274
} | C16H16FN3O3S | ['[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1cc(NC(=O)c2cc(C)n3nccc3n2)cc(OC)c1 | {
"ESOL (logS)": -5.727988400000001,
"LogP": 2.30722,
"Molecular Weight": 312.32900000000006,
"QED": 0.7996083338046506
} | C16H16N4O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)n2nccc2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)n2nccc2n1', ['6', '14']]] |
CSc1nc2n(n1)CC(C(=O)N1CCN(C)CC1)=C(C)N2 | {
"ESOL (logS)": -3.0024532,
"LogP": 0.47349999999999987,
"Molecular Weight": 308.41100000000006,
"QED": 0.8015003694651995
} | C13H20N6OS | ['[11*]SC', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1', '[5*]N1CCN(C)CC1', ['1', '5']], ['[11*]SC', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1', ['11', '14']]] |
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2c(OC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cccc12 | {
"ESOL (logS)": -25.745082,
"LogP": 2.8934000000000077,
"Molecular Weight": 1015.1999999999995,
"QED": 0.01821809829159146
} | C51H66N8O12S | ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C(=O)O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1cccc2c([16*])cccc12', '[3*]O[3*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCC[8*]', '[13*][C@@H... | [['[1*]C(=O)CCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[... |
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