smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc2cc3[n+](cc2cc1O)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -4.008287000000002,
"LogP": 2.7933000000000012,
"Molecular Weight": 322.3400000000001,
"QED": 0.7000964278997479
} | C19H16NO4+ | ['[3*]OC', '[16*]c1cc2cc3[n+](cc2cc1O)CCc1cc2c(cc1-3)OCO2'] | [['[3*]OC', '[16*]c1cc2cc3[n+](cc2cc1O)CCc1cc2c(cc1-3)OCO2', ['3', '16']]] |
CS(=O)(=O)N(CCO)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.2144112,
"LogP": 1.4636999999999998,
"Molecular Weight": 283.271,
"QED": 0.9099085792664299
} | C10H12F3NO3S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=Cc1cccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)c1 | {
"ESOL (logS)": -5.9547068,
"LogP": 1.5816,
"Molecular Weight": 303.274,
"QED": 0.47244151244569793
} | C14H13N3O5 | ['[16*]c1cccc(C=O)c1', '[4*]C[8*]', '[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['3', '15']], ['[4*]C[8*]', '[16*]c1cccc(C=O)c1', ['8', '16']]] |
O=C(CSc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.490333400000001,
"LogP": 2.972200000000001,
"Molecular Weight": 346.4270000000001,
"QED": 0.8646980323937106
} | C18H19FN2O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]23)cc1 | {
"ESOL (logS)": -8.005101200000006,
"LogP": 6.368500000000007,
"Molecular Weight": 473.70100000000025,
"QED": 0.5075858368333078
} | C32H43NO2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[15*][C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@H]21'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*][C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC(C)(C)C)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@H]21', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCCNC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O.Cl | {
"ESOL (logS)": -6.0295114000000005,
"LogP": 3.476800000000002,
"Molecular Weight": 350.82700000000006,
"QED": 0.7589671059684745
} | C16H15ClN2O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1csc2c1C(=O)c1ccccc1C2=O', 'Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1csc2c1C(=O)c1ccccc1C2=O', ['5', '16']]] |
COCCNC(=O)c1ccc2c(c1)N(C)C(=O)CO2 | {
"ESOL (logS)": -4.371882199999999,
"LogP": 0.4179999999999997,
"Molecular Weight": 264.28099999999995,
"QED": 0.8001830150682916
} | C13H16N2O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)CO2'] | [['[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*]c1ccc2c(c1)N(C)C(=O)CO2', ['6', '16']]] |
CC1COCCN1C(=O)CNC(=O)C1CCCC1 | {
"ESOL (logS)": -3.713108999999999,
"LogP": 0.5400999999999991,
"Molecular Weight": 254.32999999999996,
"QED": 0.7994488903286812
} | C13H22N2O3 | ['[5*]N1CCOCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2nc1O)OCO3)C1CCCCC1 | {
"ESOL (logS)": -9.284012400000003,
"LogP": 3.979300000000003,
"Molecular Weight": 498.5570000000004,
"QED": 0.5077002330127127
} | C25H26N2O7S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cc3c(cc2nc1O)OCO3', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2cc3c(cc2nc1O)OCO3', ['8', '1... |
CCN(CC)C(=O)C(C)Oc1cccc(C(C)O)c1 | {
"ESOL (logS)": -7.1578166,
"LogP": 2.3756000000000004,
"Molecular Weight": 265.35299999999995,
"QED": 0.8587992228707275
} | C15H23NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(C)O'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C(C)O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COCC[C@@H](O)[C@H]1CCOC2(CCSCC2)C1 | {
"ESOL (logS)": -5.392479799999999,
"LogP": 2.0762,
"Molecular Weight": 260.39899999999994,
"QED": 0.8397175751224601
} | C13H24O3S | ['[3*]OC', '[4*]CC[C@H]([8*])O', '[15*][C@H]1CCOC2(CCSCC2)C1'] | [['[3*]OC', '[4*]CC[C@H]([8*])O', ['3', '4']], ['[4*]CC[C@H]([8*])O', '[15*][C@H]1CCOC2(CCSCC2)C1', ['8', '15']]] |
NC(=O)CN1CCN(C(=O)c2ccc3c(c2)CCC3)CC1 | {
"ESOL (logS)": -3.8412426000000006,
"LogP": 0.4184000000000003,
"Molecular Weight": 287.3630000000001,
"QED": 0.8758501863413299
} | C16H21N3O2 | ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
Cc1nnc(SCC(=O)c2ccc(C)c(C)c2)[nH]1 | {
"ESOL (logS)": -5.7944948,
"LogP": 2.7049600000000007,
"Molecular Weight": 261.34999999999997,
"QED": 0.678804526366743
} | C13H15N3OS | ['[14*]c1nnc(C)[nH]1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(C)c(C)c1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)[nH]1', ['11', '14']]] |
COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1cnn(C(C)C)c1 | {
"ESOL (logS)": -6.042597800000001,
"LogP": 2.7074000000000007,
"Molecular Weight": 322.40900000000005,
"QED": 0.6590884977157393
} | C16H26N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CCCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CCCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCCCC[C@@H]1[15*]', ['6', '15']], ['[8*]C(C)C', '[... |
NC(=O)c1cccc(C#Cc2cc3cccnc3[nH]2)c1 | {
"ESOL (logS)": -3.2347687999999994,
"LogP": 2.0616,
"Molecular Weight": 261.284,
"QED": 0.6580540541489923
} | C16H11N3O | ['[6*]C(N)=O', '[16*]c1cccc(C#Cc2cc3cccnc3[nH]2)c1'] | [['[6*]C(N)=O', '[16*]c1cccc(C#Cc2cc3cccnc3[nH]2)c1', ['6', '16']]] |
CCOP(=S)(OCC)O/C(COc1ccccc1P(=S)(OCC)OCC)=N\N=C1/C(=O)Nc2ccccc21 | {
"ESOL (logS)": -16.3651556,
"LogP": 5.142200000000005,
"Molecular Weight": 599.6080000000002,
"QED": 0.1366321960540664
} | C24H31N3O7P2S2 | ['[4*]CC', '[3*]OP(=S)(O[3*])O/C(C[4*])=N\\N=C1/C(=O)Nc2ccccc21', '[4*]CC', '[3*]O[3*]', '[3*]OP(=S)(O[3*])c1ccccc1[16*]', '[4*]CC', '[4*]CC'] | [['[3*]OP(=S)(O[3*])O/C(C[4*])=N\\N=C1/C(=O)Nc2ccccc21', '[4*]CC', ['3', '4']], ['[3*]OP(=S)(O[3*])O/C(C[4*])=N\\N=C1/C(=O)Nc2ccccc21', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[3*]OP(=S)(O[3*])O/C(C[4*])=N\\N=C1/C(=O)Nc2ccccc21', ['3', '4']], ['[3*]OP(=S)(O[3*])c1ccccc1[16*]', '[4*]CC', ['3', '4']], ['[3*]OP(=S)(O[3*])c1... |
COc1cc(C(=O)c2ccc(N(C)C)cc2)c(O)c(OC)c1OC | {
"ESOL (logS)": -7.582931600000001,
"LogP": 2.7150000000000007,
"Molecular Weight": 331.3680000000001,
"QED": 0.8210342620851534
} | C18H21NO5 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['6', '16']], ['[6... |
C=C1[C@@H](O)C[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@]21c1cc(=O)c2c(O)cc(O)cc2o1 | {
"ESOL (logS)": -9.750059400000007,
"LogP": 5.045200000000007,
"Molecular Weight": 616.7070000000004,
"QED": 0.3097919951116934
} | C36H40O9 | ['[15*][C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C=O', '[8*]C[8*]', '[15*][C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12[15*]', '[14*]c1cc(=O)c2c(O)cc(O)cc2o1'] | [['[8*]C[8*]', '[15*][C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C=O', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12[15*]', ['8', '15']], ['[14*]c1cc(=O)c2c(O)cc(O)cc2o1', '[15*][C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12[15*]', ['14', '15']]] |
CC(C)Cn1nc(C(=O)N(C)C)c2c1CCC(NCc1ccco1)C2 | {
"ESOL (logS)": -7.5826758000000005,
"LogP": 2.481,
"Molecular Weight": 344.4590000000001,
"QED": 0.8743668371608938
} | C19H28N4O2 | ['[8*]CC(C)C', '[9*]n1nc([14*])c2c1CCC([15*])C2', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c1CCC([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC([15*])C2', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])c2c1CCC([15*])C2', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]... |
COc1nnc2n1CCN(C(=O)OC(C)(C)C)C2 | {
"ESOL (logS)": -2.41416,
"LogP": 1.0373999999999999,
"Molecular Weight": 254.28999999999996,
"QED": 0.7485112407951253
} | C11H18N4O3 | ['[3*]OC', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[5*]N1CCn2c([14*])nnc2C1', ['3', '14']]] |
CNC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | {
"ESOL (logS)": -5.1905314,
"LogP": 2.3427,
"Molecular Weight": 341.39200000000005,
"QED": 0.7995976829925538
} | C17H15N3O3S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CS2', ['6', '16']]] |
O=C1OC2(Oc3cc(-c4ccccc4)ccc3C2=O)c2ccccc21 | {
"ESOL (logS)": -4.841425600000002,
"LogP": 3.9521000000000024,
"Molecular Weight": 328.32300000000004,
"QED": 0.6347408383000817
} | C21H12O4 | ['[16*]c1ccc2c(c1)OC1(OC(=O)c3ccccc31)C2=O', '[16*]c1ccccc1'] | [['[16*]c1ccc2c(c1)OC1(OC(=O)c3ccccc31)C2=O', '[16*]c1ccccc1', ['16', '16']]] |
C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.312109600000001,
"LogP": 2.7079000000000013,
"Molecular Weight": 386.473,
"QED": 0.8563720641976359
} | C20H22N2O4S | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)ncc(=O)n1C | {
"ESOL (logS)": -7.225160800000002,
"LogP": 4.128840000000003,
"Molecular Weight": 347.41800000000006,
"QED": 0.7119672041339931
} | C21H21N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[15*]C1CC1', '[14*]c1c(C)ncc(=O)n1C'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[14*]c1c(C)ncc(=O)n1C', '[16*]c1ccc([16*])c(C)c1', ['14', '16']], ['[15*]C1CC1', '[14*]c1ncccc1[16*]', ['15', '16']]] |
CN(CCc1ccncc1)Cc1c(C2CCCC2)[nH]c2ncccc12 | {
"ESOL (logS)": -8.7923954,
"LogP": 4.290000000000004,
"Molecular Weight": 334.467,
"QED": 0.7312069709442557
} | C21H26N4 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[14*]c1[nH]c2ncccc2c1[16*]', '[15*]C1CCCC1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1[nH]c2ncccc2c1[16*]', ['8', '16']], ['[14*]c1[nH]c2ncccc2c1[16*]', '[15*]C1CCCC1', ['14', '15']]] |
CCOc1ccc(-c2nnc(NC(=O)c3cccc(F)c3)o2)cc1 | {
"ESOL (logS)": -7.395174000000002,
"LogP": 3.5267000000000017,
"Molecular Weight": 327.31500000000005,
"QED": 0.7755288191405051
} | C17H14FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(NC(=O)Nc1cccc(C#N)c1)c1ccncc1 | {
"ESOL (logS)": -5.167752200000001,
"LogP": 2.835980000000001,
"Molecular Weight": 266.304,
"QED": 0.8962301020832688
} | C15H14N4O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
CCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O | {
"ESOL (logS)": -10.8773558,
"LogP": 1.84392,
"Molecular Weight": 386.4010000000001,
"QED": 0.22405046015029864
} | C17H26N2O8 | ['[4*]CCCC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CSc1ccccc1NC(=O)c1cn2c(n1)COCC2 | {
"ESOL (logS)": -4.962157,
"LogP": 2.3875,
"Molecular Weight": 289.36000000000007,
"QED": 0.8815121335077905
} | C14H15N3O2S | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2c(n1)COCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2c(n1)COCC2', ['6', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CN(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -4.4881226000000005,
"LogP": 0.21439999999999926,
"Molecular Weight": 314.36300000000017,
"QED": 0.8588439102636698
} | C13H18N2O5S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']]] |
CCc1nc(NC(=O)Cc2c(C)nc3cc(=O)[nH]n3c2C)sc1C | {
"ESOL (logS)": -5.7668684,
"LogP": 2.1479599999999994,
"Molecular Weight": 345.4280000000001,
"QED": 0.7576745138050915
} | C16H19N5O2S | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc2cc(=O)[nH]n2c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2cc(=O)[nH]n2c1C', ['8', '16']]] |
Cn1nc(N)nc1N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -3.1148678000000003,
"LogP": 0.8629999999999993,
"Molecular Weight": 276.3190000000001,
"QED": 0.8812737926026705
} | C13H17FN6 | ['[14*]c1nc(N)nn1C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)nn1C', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COC(=O)c1ccc(CNc2cccc(F)c2)cc1 | {
"ESOL (logS)": -6.174908,
"LogP": 3.224400000000001,
"Molecular Weight": 259.28,
"QED": 0.8566346534449453
} | C15H14FNO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2noc(C)c2-c2cscn2)c(O)c1 | {
"ESOL (logS)": -5.5828972000000014,
"LogP": 3.487720000000002,
"Molecular Weight": 288.32800000000003,
"QED": 0.7986458467041908
} | C14H12N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1noc(C)c1[16*]', '[14*]c1cscn1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccc([16*])c(O)c1', ['14', '16']], ['[14*]c1cscn1', '[14*]c1noc(C)c1[16*]', ['14', '16']]] |
C[C@H]1[C@@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)cc1Cl | {
"ESOL (logS)": -4.1803468,
"LogP": 0.6281000000000001,
"Molecular Weight": 320.749,
"QED": 0.8180725622535593
} | C12H12ClFNO4S- | ['[5*]N1CC[C@H]([15*])[C@@H]1C', '[6*]C(=O)[O-]', '[12*]S(=O)(=O)c1ccc(F)cc1Cl'] | [['[5*]N1CC[C@H]([15*])[C@@H]1C', '[12*]S(=O)(=O)c1ccc(F)cc1Cl', ['5', '12']], ['[6*]C(=O)[O-]', '[5*]N1CC[C@H]([15*])[C@@H]1C', ['6', '15']]] |
Cc1c(C)n2c(SCc3ccccc3)nnc2[nH]c1=O | {
"ESOL (logS)": -4.9052782,
"LogP": 2.326739999999999,
"Molecular Weight": 286.36000000000007,
"QED": 0.7505762858586568
} | C14H14N4OS | ['[14*]c1nnc2[nH]c(=O)c(C)c(C)n12', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)c(C)c(C)n12', ['11', '14']]] |
CCOc1nc(N2CCC(C(N)=O)CC2)ccc1N | {
"ESOL (logS)": -4.4582858,
"LogP": 0.7642,
"Molecular Weight": 264.329,
"QED": 0.8370412304208958
} | C13H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', ['3', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc(N)c([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCc1ccc(O)c(C(=O)NCCNS(C)(=O)=O)c1 | {
"ESOL (logS)": -5.7405566,
"LogP": 0.23360000000000009,
"Molecular Weight": 286.353,
"QED": 0.65248363340981
} | C12H18N2O4S | ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[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']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CC(C)/N=C(N)/N=C(\N)NOCCCOc1cccc2ccccc12 | {
"ESOL (logS)": -8.118923200000001,
"LogP": 2.167700000000001,
"Molecular Weight": 343.43100000000004,
"QED": 0.30900850721743195
} | C18H25N5O2 | ['[3*]ON/C(N)=N/C(N)=N/C(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]ON/C(N)=N/C(N)=N/C(C)C', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']]] |
Cc1c(O)c(O)cc[n+]1[C@H](CO)Cc1ccccc1 | {
"ESOL (logS)": -4.943927199999999,
"LogP": 1.4698199999999997,
"Molecular Weight": 260.313,
"QED": 0.7293769852081362
} | C15H18NO3+ | ['[8*]C[C@@H](CO)[n+]1ccc(O)c(O)c1C', '[16*]c1ccccc1'] | [['[8*]C[C@@H](CO)[n+]1ccc(O)c(O)c1C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CN2CC3CCN(CC(=O)N(C)C)C(=O)C3C2)s1 | {
"ESOL (logS)": -5.5136952,
"LogP": 1.4250200000000002,
"Molecular Weight": 335.47300000000007,
"QED": 0.8359282050074821
} | C17H25N3O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CC2CCN([10*])C(=O)C2C1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2CCN([10*])C(=O)C2C1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CC2CCN([10*])C(=O)C2C1', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
COc1ccc(OC)c(C(=O)Nc2ccccc2O)c1 | {
"ESOL (logS)": -5.7752566000000005,
"LogP": 2.6617000000000006,
"Molecular Weight": 273.288,
"QED": 0.8403132118487137
} | C15H15NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
N#Cc1ccccc1/C=C/c1c(N2CCN(CC3CCCCC3)CC2)c(=O)c1=O | {
"ESOL (logS)": -7.531891200000002,
"LogP": 3.026980000000001,
"Molecular Weight": 389.49900000000025,
"QED": 0.7357417614591027
} | C24H27N3O2 | ['[7*]=Cc1ccccc1C#N', '[7*]=Cc1c([16*])c(=O)c1=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[7*]=Cc1c([16*])c(=O)c1=O', ['5', '16']], ['[7*]=Cc1ccccc1C#N', '[7*]=Cc1c([16*])c(=O)c1=O', ['7', '7']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cn1cnn(CC(=O)NCc2cccc(OC3CCCCC3)c2)c1=O | {
"ESOL (logS)": -6.967484000000001,
"LogP": 1.6096999999999992,
"Molecular Weight": 344.4150000000002,
"QED": 0.8634854979381754
} | C18H24N4O3 | ['[9*]n1ncn(C)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncn(C)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl | {
"ESOL (logS)": -6.2472834,
"LogP": 2.83552,
"Molecular Weight": 331.759,
"QED": 0.6866759911082098
} | C16H14ClN3O3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[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(Cl)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']]] |
CC1(C)CC(=O)C2=C(C1)N(CCN1CCNCC1)N=C(c1ccc(Br)cc1)C2.Cl.O | {
"ESOL (logS)": -7.396034200000003,
"LogP": 3.0044000000000026,
"Molecular Weight": 499.8810000000001,
"QED": 0.6905765520856478
} | C22H32BrClN4O2 | ['[4*]CCN1N=C(c2ccc(Br)cc2)CC2=C1CC(C)(C)CC2=O', '[5*]N1CCNCC1', 'Cl', 'O'] | [['[4*]CCN1N=C(c2ccc(Br)cc2)CC2=C1CC(C)(C)CC2=O', '[5*]N1CCNCC1', ['4', '5']]] |
CS(=O)(=O)N1C[C@H](C2CC2)[C@@H](NC(=O)c2ccc(N)nc2)C1 | {
"ESOL (logS)": -4.389385200000001,
"LogP": 0.06360000000000104,
"Molecular Weight": 324.4060000000001,
"QED": 0.8147900898742138
} | C14H20N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1C[C@H](C2CC2)[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(N)nc1', ['6', '16']]] |
COc1ccc2c(c[n+]3c4c2cc(Cc2ccccc2)c2c5c(cc(c24)CC3)OCO5)c1OC | {
"ESOL (logS)": -8.684881800000005,
"LogP": 5.326500000000005,
"Molecular Weight": 450.51400000000035,
"QED": 0.2742909335886475
} | C29H24NO4+ | ['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(c[n+]3c4c2cc([16*])c2c5c(cc(c24)CC3)OCO5)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNS(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 | {
"ESOL (logS)": -7.611433000000002,
"LogP": 2.9072000000000005,
"Molecular Weight": 446.4350000000002,
"QED": 0.49043162547977887
} | C20H16F2N4O4S | ['[5*]NC', '[12*]S(=O)(=O)c1cnc([14*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[16*]c1cn(C)c(=O)c2[nH]ccc12'] | [['[3*]O[3*]', '[12*]S(=O)(=O)c1cnc([14*])c([16*])c1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1cnc([14*])c([16*])c1', ['5', '12']], ['[12*]S(=O)(=O)c1cnc([14*])c([16*])c1', '[16*]c1cn(C)c(=O)c2[nH]ccc12', ['16', '16']]] |
Cc1ccccc1C(=O)Nc1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -5.2372056,
"LogP": 2.8280200000000004,
"Molecular Weight": 278.315,
"QED": 0.8010610803932717
} | C16H14N4O | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cccc(OCC(=O)N(CC(F)(F)F)c2ccccn2)c1 | {
"ESOL (logS)": -7.472194000000002,
"LogP": 3.364320000000002,
"Molecular Weight": 324.30199999999996,
"QED": 0.8467788605349666
} | C16H15F3N2O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']]] |
CCC(COC)NC(=O)Nc1ccnc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -6.546837999999999,
"LogP": 1.3298999999999999,
"Molecular Weight": 294.3550000000001,
"QED": 0.828802719151198
} | C14H22N4O3 | ['[4*]CC([4*])CC', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[4*]CC([4*])CC', ['3', '4']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', ... |
C[C@H]1CN(C(=O)c2csc(S(N)(=O)=O)c2)C[C@@H]1C | {
"ESOL (logS)": -3.4858478000000006,
"LogP": 1.1235000000000006,
"Molecular Weight": 288.394,
"QED": 0.8852993017607528
} | C11H16N2O3S2 | ['[5*]N1C[C@H](C)[C@@H](C)C1', '[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H](C)[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1', ['6', '16']]] |
O=C(Cn1ccc2sccc2c1=O)NCCC1=CCCCC1 | {
"ESOL (logS)": -7.105752200000002,
"LogP": 3.069700000000002,
"Molecular Weight": 316.4260000000001,
"QED": 0.8619592039850577
} | C17H20N2O2S | ['[1*]C(=O)C[8*]', '[9*]n1ccc2sccc2c1=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2sccc2c1=O', ['8', '9']]] |
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F | {
"ESOL (logS)": -6.832179200000001,
"LogP": 3.252600000000002,
"Molecular Weight": 362.426,
"QED": 0.9078492548887558
} | C18H19FN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(F)c1 | {
"ESOL (logS)": -10.815245600000004,
"LogP": 4.327700000000004,
"Molecular Weight": 439.48300000000023,
"QED": 0.5708292936791514
} | C25H26FNO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[3*]O[3*]', '[4*]CC', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[1*]C(=O)C1=CN([5*])C=C(C([1*])=O)C1[... |
Cc1nn2c(S(=O)(=O)NCc3cccnc3)c(C)nc2s1 | {
"ESOL (logS)": -5.0842168,
"LogP": 1.2811399999999995,
"Molecular Weight": 323.4030000000001,
"QED": 0.7810562751865384
} | C12H13N5O2S2 | ['[12*]S(=O)(=O)c1c(C)nc2sc(C)nn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nc2sc(C)nn12', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1c(O)cc(C(=O)O)cc1I | {
"ESOL (logS)": -3.8863407999999997,
"LogP": 1.7036,
"Molecular Weight": 294.044,
"QED": 0.8147924954620895
} | C8H7IO4 | ['[3*]OC', '[16*]c1cc(O)c([16*])c(I)c1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1cc(O)c([16*])c(I)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cc(O)c([16*])c(I)c1', ['6', '16']]] |
COc1cccc(-c2ccc(C#N)c(=O)n2CCCC#N)c1 | {
"ESOL (logS)": -6.729218,
"LogP": 2.6993600000000004,
"Molecular Weight": 293.32599999999996,
"QED": 0.7938585906826512
} | C17H15N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c([14*])ccc(C#N)c1=O', '[8*]CCCC#N'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCCC#N', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C | {
"ESOL (logS)": -8.970311800000001,
"LogP": 4.713160000000004,
"Molecular Weight": 341.4550000000001,
"QED": 0.34540828067344587
} | C20H27N3O2 | ['[4*]C(CC)CC', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[4*]C(CC)CC', '[5*]N/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']]] |
CN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(c4cnccn4)[C@@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -5.495492200000003,
"LogP": 4.421100000000004,
"Molecular Weight": 375.51600000000013,
"QED": 0.7297989175420269
} | C24H29N3O | ['CN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(c4cnccn4)[C@@]3(C)CC[C@@H]12'] | [] |
CCNc1nnc(SCC(=O)Nc2c(C)n[nH]c2C)s1 | {
"ESOL (logS)": -6.842632,
"LogP": 2.04064,
"Molecular Weight": 312.42400000000004,
"QED": 0.7065057229993137
} | C11H16N6OS2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(OCCc1ccccc1)c1cn(Cc2cccnc2)nn1 | {
"ESOL (logS)": -7.1318812,
"LogP": 2.1209,
"Molecular Weight": 308.341,
"QED": 0.6523852365108905
} | C17H16N4O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[9*]n1cc([14*])nn1', '[8*]C[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([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc2c(c(SCc3nc4ccccc4[nH]3)n1)C(=O)OC2 | {
"ESOL (logS)": -5.628751800000002,
"LogP": 3.229020000000001,
"Molecular Weight": 311.36600000000016,
"QED": 0.5939294509544742
} | C16H13N3O2S | ['[14*]c1nc(C)cc2c1C(=O)OC2', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cc2c1C(=O)OC2', ['11', '14']]] |
CCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 | {
"ESOL (logS)": -10.978586600000003,
"LogP": 3.7951000000000032,
"Molecular Weight": 432.52800000000013,
"QED": 0.4032451640672982
} | C24H28N6O2 | ['[4*]CC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]... |
CCN(Cc1cccc(C)c1)C(=O)Nc1cnccc1C | {
"ESOL (logS)": -6.722962200000001,
"LogP": 3.7524400000000027,
"Molecular Weight": 283.37500000000006,
"QED": 0.9283919761380062
} | C17H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COc1ccc(-c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)n2)cc1 | {
"ESOL (logS)": -7.046979000000001,
"LogP": 2.875400000000001,
"Molecular Weight": 337.33500000000004,
"QED": 0.5275692026258382
} | C18H15N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])ccc1=O', '[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(NC[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)ncc1F | {
"ESOL (logS)": -9.491279000000002,
"LogP": 5.602020000000003,
"Molecular Weight": 443.8720000000001,
"QED": 0.5911126659267132
} | C21H22ClF4N3O | ['[14*]c1cc(C)c(F)cn1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(F)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8... |
O=C1/C(=C/c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5 | {
"ESOL (logS)": -8.362682200000005,
"LogP": 5.525300000000007,
"Molecular Weight": 529.6360000000004,
"QED": 0.2700296541196565
} | C35H31NO4 | ['[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', '[7*]=Cc1c2ccccc2cc2ccccc12', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', '[7*]=Cc1c2ccccc2cc2ccccc12', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(Cl)cc1-c1c(NC(=O)c2cnn3cccnc23)cnn1CCO | {
"ESOL (logS)": -7.754211400000001,
"LogP": 2.4994,
"Molecular Weight": 412.83700000000016,
"QED": 0.5036167544854803
} | C19H17ClN6O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1ncc([16*])c1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[8*]CCO', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(Cl)cc1[16*]', ['14', '1... |
Cc1c(C(=O)NCC(C)(C)c2ccncc2)cnn1C | {
"ESOL (logS)": -5.312188,
"LogP": 1.8311199999999999,
"Molecular Weight": 272.35200000000003,
"QED": 0.9234159508352108
} | C15H20N4O | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(CSc1nncn1-c1ccccc1)N1CCc2ccccc21 | {
"ESOL (logS)": -6.413485000000001,
"LogP": 2.9487000000000014,
"Molecular Weight": 336.42000000000013,
"QED": 0.6875081844540326
} | C18H16N4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
COc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccccc2)cc1 | {
"ESOL (logS)": -7.976231,
"LogP": 3.339900000000002,
"Molecular Weight": 299.37,
"QED": 0.8896358642112632
} | C18H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)N(C)C(=O)NCc1cccc(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -8.0677152,
"LogP": 2.0934999999999997,
"Molecular Weight": 321.42100000000005,
"QED": 0.8363334623523415
} | C17H27N3O3 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['... |
C[N+](C)(C)CCN[N+]1(C)CCCc2ccccc21.[I-].[I-] | {
"ESOL (logS)": -3.134783000000003,
"LogP": -4.211299999999994,
"Molecular Weight": 503.21,
"QED": 0.3250651284890216
} | C15H27I2N3 | ['[5*][N+](C)(C)C', '[4*]CCN[N+]1(C)CCCc2ccccc21', '[I-]', '[I-]'] | [['[4*]CCN[N+]1(C)CCCc2ccccc21', '[5*][N+](C)(C)C', ['4', '5']]] |
COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 | {
"ESOL (logS)": -8.778936600000003,
"LogP": 3.4430000000000023,
"Molecular Weight": 460.9430000000003,
"QED": 0.601708051777277
} | C21H21ClN4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])nn1', '[5*]N1CCOCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[5*]N1CCOCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccc3)cc2)C2CCCCCC2)c(C)c1 | {
"ESOL (logS)": -10.516029400000006,
"LogP": 7.159460000000006,
"Molecular Weight": 429.60800000000035,
"QED": 0.42928616459336755
} | C28H35N3O | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1', '[15*]C1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[16*]c... |
O=C(Nc1ccncc1)Nc1ccccn1 | {
"ESOL (logS)": -3.6541915999999994,
"LogP": 2.1205999999999996,
"Molecular Weight": 214.228,
"QED": 0.8041601724015557
} | C11H10N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
CCOc1cc(C(N)C(F)(F)F)cc(Br)c1OCC | {
"ESOL (logS)": -7.796779000000001,
"LogP": 3.808600000000002,
"Molecular Weight": 342.1550000000001,
"QED": 0.88510616867259
} | C12H15BrF3NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Br)c1', '[8*]C(N)C(F)(F)F', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[8*]C(N)C(F)(F)F', '[16*]c1cc([16*])c([16*])c(Br)c1', ['8', '16']]] |
Cc1cc(NC(=O)N2CCOCC2C2CC2)ccc1F | {
"ESOL (logS)": -4.597024000000001,
"LogP": 2.7768200000000007,
"Molecular Weight": 278.327,
"QED": 0.9034785151366654
} | C15H19FN2O2 | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC#N | {
"ESOL (logS)": -8.0354168,
"LogP": 1.0409799999999994,
"Molecular Weight": 346.38700000000006,
"QED": 0.4796981048351175
} | C17H22N4O4 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]NC#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]NC#N', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]',... |
CC(C)COc1cccc(C(=O)NCC2CCCO2)c1 | {
"ESOL (logS)": -7.392682799999999,
"LogP": 2.630200000000001,
"Molecular Weight": 277.3639999999999,
"QED": 0.8692343151322506
} | C16H23NO3 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
OC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2cccs2)CC1 | {
"ESOL (logS)": -10.946829000000003,
"LogP": 4.443200000000004,
"Molecular Weight": 459.6150000000001,
"QED": 0.4220974639848366
} | C27H29N3O2S | ['[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2ncccc12', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ncccc12', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCN(C2=C3C=CN=C3C=CC2)CC1 | {
"ESOL (logS)": -3.8991000000000016,
"LogP": 2.721400000000001,
"Molecular Weight": 301.3900000000001,
"QED": 0.747839485195768
} | C17H23N3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(C2=C3C=CN=C3C=CC2)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C2=C3C=CN=C3C=CC2)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CNC(=O)c1c(C)noc1C | {
"ESOL (logS)": -1.682003,
"LogP": 0.6510400000000001,
"Molecular Weight": 154.16899999999998,
"QED": 0.6457544799142502
} | C7H10N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
CCNc1cc(-c2ccc(F)cc2)nc2ccnn12 | {
"ESOL (logS)": -5.188296800000001,
"LogP": 2.967200000000001,
"Molecular Weight": 256.284,
"QED": 0.7830024036360554
} | C14H13FN4 | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccc(F)cc1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CNC(=O)C(C)N(C)C(=O)c1coc(COc2cccc(F)c2)n1 | {
"ESOL (logS)": -6.970573,
"LogP": 1.5992,
"Molecular Weight": 335.335,
"QED": 0.8666263287291457
} | C16H18FN3O4 | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n... |
CCC(NC(=O)c1cc(CC(C)C)nn1CC)c1nc(C)c[nH]1 | {
"ESOL (logS)": -8.491005000000001,
"LogP": 3.014120000000001,
"Molecular Weight": 317.437,
"QED": 0.823953358669726
} | C17H27N5O | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[8*]CC(C)C', '[8*]CC', '[14*]c1nc(C)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[4*]C([8*])CC', '[14*]c1nc(C)c[nH]1', ['8', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']]] |
Cc1ccncc1NC(=O)NCCc1c(F)cccc1F | {
"ESOL (logS)": -6.2524908,
"LogP": 3.032420000000001,
"Molecular Weight": 291.301,
"QED": 0.9094172156710894
} | C15H15F2N3O | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
O=C(COC(=O)c1cccs1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.444494400000001,
"LogP": 3.441200000000002,
"Molecular Weight": 280.73199999999997,
"QED": 0.6363718117897339
} | C13H9ClO3S | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1cc(N2CCCC2)c(F)cc1C[NH+]1CC[C@H](CO)C1 | {
"ESOL (logS)": -5.0679118,
"LogP": 1.1314199999999999,
"Molecular Weight": 293.40600000000006,
"QED": 0.8709601575690138
} | C17H26FN2O+ | ['[16*]c1cc(F)c([16*])cc1C', '[5*]N1CCCC1', '[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', '[8*]CO'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cc(F)c([16*])cc1C', ['5', '16']], ['[8*]CO', '[5*][NH+]1CC[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc(F)c([16*])cc1C', ['8', '16']]] |
COc1ccc(O)c2c1C(CCOc1ccccc1)NCC2 | {
"ESOL (logS)": -6.925815000000001,
"LogP": 3.056700000000001,
"Molecular Weight": 299.37000000000006,
"QED": 0.890705348712251
} | C18H21NO3 | ['[3*]OC', '[4*]CCC1NCCc2c(O)ccc([16*])c21', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC1NCCc2c(O)ccc([16*])c21', ['3', '4']], ['[3*]OC', '[4*]CCC1NCCc2c(O)ccc([16*])c21', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CC(C)=CCC/C(C)=C/C(Cc1ccc(OC(F)(F)F)cc1)NCCNC1C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -16.050549200000006,
"LogP": 7.192900000000007,
"Molecular Weight": 504.68100000000027,
"QED": 0.23339873708845948
} | C30H43F3N2O | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[4*]C(C=[7*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C=[7*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]C... |
CCCC(=O)N1CCCC1C(=O)c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -7.596206800000001,
"LogP": 2.677600000000001,
"Molecular Weight": 305.3740000000001,
"QED": 0.7582711690188704
} | C17H23NO4 | ['[1*]C(=O)CCC', '[5*]N1CCCC1[13*]', '[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CCC', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)CC2C[C@@H]3CC[C@H]2C3)ccc1Oc1ccc(F)cc1F | {
"ESOL (logS)": -12.477472000000006,
"LogP": 6.286300000000006,
"Molecular Weight": 508.5650000000003,
"QED": 0.3885163251356292
} | C29H30F2N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(=O)n(C)cc1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C[C@@H]2CC[C@H]1C2', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)n(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[... |
COCc1noc(C(C)N2CCN(CC3CCCC3)C(=O)C2)n1 | {
"ESOL (logS)": -6.8981178,
"LogP": 1.6114,
"Molecular Weight": 322.40900000000005,
"QED": 0.7922267823362368
} | C16H26N4O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[5*]N1CCN([10*])C(=O)C1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N1CCN([10*])C(=O)C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COCCn1cc(C(=O)NCc2cccnc2)c2ccccc21 | {
"ESOL (logS)": -7.5140888,
"LogP": 2.6127000000000002,
"Molecular Weight": 309.369,
"QED": 0.7612966975525376
} | C18H19N3O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccc(-n2nc(C)cc2NC(=O)Cc2cc(F)ccc2F)nn1 | {
"ESOL (logS)": -6.257969600000001,
"LogP": 2.7385400000000004,
"Molecular Weight": 343.33700000000005,
"QED": 0.7905197731790918
} | C17H15F2N5O | ['[14*]c1ccc(C)nn1', '[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1ccc(C)nn1', ['9', '14']]] |
Cc1ccc(C)c(NCC(=O)Nc2ccccc2C#N)c1 | {
"ESOL (logS)": -6.2341302,
"LogP": 3.225720000000001,
"Molecular Weight": 279.343,
"QED": 0.9027197514855828
} | C17H17N3O | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']]] |
CN(C)C(=O)c1ccc(Cl)c(NC(=O)OCC(F)(F)F)c1 | {
"ESOL (logS)": -5.7951912,
"LogP": 3.1526000000000014,
"Molecular Weight": 324.6859999999999,
"QED": 0.9288473682486968
} | C12H12ClF3N2O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
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