smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(N/N=C/c1ccccc1Cl)c1[nH]c2ccc(Br)cc2c1-c1ccccc1 | {
"ESOL (logS)": -9.132242800000004,
"LogP": 6.014700000000004,
"Molecular Weight": 452.7390000000001,
"QED": 0.2888158712937527
} | C22H15BrClN3O | ['[6*]C(=O)N/N=C/c1ccccc1Cl', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/c1ccccc1Cl', '[14*]c1[nH]c2ccc(Br)cc2c1[16*]', ['6', '14']], ['[14*]c1[nH]c2ccc(Br)cc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)Nc1ccn(Cc2ccccc2)n1 | {
"ESOL (logS)": -4.321161200000001,
"LogP": 1.8897999999999997,
"Molecular Weight": 215.25600000000003,
"QED": 0.8494429625449285
} | C12H13N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1cc2c(=O)n(/N=C/c3ccccc3)c(C)nc2s1 | {
"ESOL (logS)": -5.5967172000000005,
"LogP": 3.2110200000000013,
"Molecular Weight": 297.38300000000004,
"QED": 0.6969100888294579
} | C16H15N3OS | ['[8*]CC', '[14*]c1cc2c(=O)n(/N=C/c3ccccc3)c(C)nc2s1'] | [['[8*]CC', '[14*]c1cc2c(=O)n(/N=C/c3ccccc3)c(C)nc2s1', ['8', '14']]] |
Cc1ncc(CNC(=O)NCCCN2CCCCCC2=O)s1 | {
"ESOL (logS)": -7.182944599999999,
"LogP": 2.04342,
"Molecular Weight": 324.45,
"QED": 0.7865073657613069
} | C15H24N4O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O'] | [['[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']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=C(CCC1CCCO1)N(Cc1cccs1)Cc1cccs1 | {
"ESOL (logS)": -9.543550800000002,
"LogP": 4.297600000000004,
"Molecular Weight": 335.494,
"QED": 0.754922697189332
} | C17H21NO2S2 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1O | {
"ESOL (logS)": -8.593319600000001,
"LogP": 2.8125200000000015,
"Molecular Weight": 386.3600000000001,
"QED": 0.3239763148060984
} | C19H18N2O7 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]', ['5', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
O=C1NN=C(c2c[nH]c3ccccc23)CC1NCc1ccccc1 | {
"ESOL (logS)": -5.984645,
"LogP": 2.550300000000001,
"Molecular Weight": 318.38,
"QED": 0.6917730022893808
} | C19H18N4O | ['[15*]C1CC(c2c[nH]c3ccccc23)=NNC1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC(c2c[nH]c3ccccc23)=NNC1=O', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Cc1ccc(O)cc1)N(C)Cc1cnc(N2CCOCC2)nc1 | {
"ESOL (logS)": -7.2526806000000015,
"LogP": 2.0818000000000003,
"Molecular Weight": 342.44300000000015,
"QED": 0.8672380051979491
} | C19H26N4O2 | ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
CC(C)(C)n1ncc(SCc2nnc(-c3ccc(F)cc3)o2)c(Cl)c1=O | {
"ESOL (logS)": -7.389978800000002,
"LogP": 4.133100000000003,
"Molecular Weight": 394.8590000000001,
"QED": 0.6191554179929284
} | C17H16ClFN4O2S | ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c(Cl)c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(-c2nnc(NC(=O)CC3CCCCC3)o2)c(C)o1 | {
"ESOL (logS)": -6.713708600000002,
"LogP": 3.8553400000000027,
"Molecular Weight": 303.362,
"QED": 0.927233497093909
} | C16H21N3O3 | ['[16*]c1cc(C)oc1C', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(C)oc1C', ['14', '16']]] |
CC(CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1 | {
"ESOL (logS)": -6.172694,
"LogP": 2.8977000000000004,
"Molecular Weight": 302.765,
"QED": 0.7443985666694035
} | C15H15ClN4O | ['[8*]CCC([8*])C', '[9*]n1cnc2ccc(Cl)cc2c1=O', '[9*]n1ccnc1'] | [['[8*]CCC([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC([8*])C', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']]] |
C=CCN(Cc1ccc(F)cc1)C(=O)c1ncccc1C | {
"ESOL (logS)": -7.286108400000002,
"LogP": 3.357520000000002,
"Molecular Weight": 284.334,
"QED": 0.788784860034221
} | C17H17FN2O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1 | {
"ESOL (logS)": -12.533017400000004,
"LogP": 5.143900000000004,
"Molecular Weight": 405.54200000000014,
"QED": 0.4573109996354253
} | C25H31N3O2 | ['[8*]CCC(C)C', '[16*]c1ccc2c([16*])ccnc2c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[8*]CCC(C)C', '[16*]c1ccc2c([16*])ccnc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OCC(C)C)cc1 | {
"ESOL (logS)": -13.256833400000005,
"LogP": 4.802700000000004,
"Molecular Weight": 437.60200000000026,
"QED": 0.5012802165683201
} | C23H35NO5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ... |
CC(C)C(Sc1nccn1C)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.461183400000001,
"LogP": 3.126100000000002,
"Molecular Weight": 315.442,
"QED": 0.8136973001089784
} | C17H21N3OS | ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[14*]c1nccn1C', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
Cc1cccc(NC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1 | {
"ESOL (logS)": -6.503541400000001,
"LogP": 3.239620000000002,
"Molecular Weight": 321.384,
"QED": 0.8021635877595366
} | C18H19N5O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
c1cncc(-c2cccc(CNc3cnn(CC4CCCO4)c3)c2)c1 | {
"ESOL (logS)": -8.3112286,
"LogP": 3.736200000000002,
"Molecular Weight": 334.42300000000006,
"QED": 0.7460388644232008
} | C20H22N4O | ['[16*]c1cccnc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccnc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cl.Clc1cc(N2CCNCC2)cc(Cl)c1OCc1ccccc1 | {
"ESOL (logS)": -7.627402200000002,
"LogP": 4.403800000000003,
"Molecular Weight": 373.7110000000001,
"QED": 0.8592127300335038
} | C17H19Cl3N2O | ['Cl', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[5*]N1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCNCC1', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1nnc(C2CCCO2)s1)c1cc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -6.312898800000002,
"LogP": 4.041500000000003,
"Molecular Weight": 349.79900000000004,
"QED": 0.7716601129966665
} | C15H12ClN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[13*]C1CCCO1', '[14*]c1cc2cc(Cl)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1nnc([14*])s1', ['13', '14']]] |
CC(C)OCCNC(=O)c1ccnn1-c1ccc2ccccn12 | {
"ESOL (logS)": -7.256986599999999,
"LogP": 2.2798,
"Molecular Weight": 312.37300000000005,
"QED": 0.710408552180586
} | C17H20N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nccc1[14*]', '[14*]c1ccc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[9*]n1nccc1[14*]', '[14*]c1ccc2ccccn12', ['9', '14']]] |
CCOC(=O)C(N)c1nc(-c2c(F)cccc2F)cs1 | {
"ESOL (logS)": -5.923802800000001,
"LogP": 2.651200000000001,
"Molecular Weight": 298.31399999999996,
"QED": 0.8813128062106461
} | C13H12F2N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])N', '[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C([8*])N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC | {
"ESOL (logS)": -10.536871400000003,
"LogP": 2.3886000000000003,
"Molecular Weight": 493.55700000000024,
"QED": 0.5545895070768905
} | C23H28FN3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5... |
COC(=O)[C@H](C)NC(=O)c1ccc(Oc2nc3ccc(Cl)cc3nc2C)cc1 | {
"ESOL (logS)": -7.8723594000000015,
"LogP": 3.675220000000002,
"Molecular Weight": 399.83400000000006,
"QED": 0.6580343715498905
} | C20H18ClN3O4 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nc2ccc(Cl)cc2nc1C'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc2ccc(Cl)cc2nc1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccccc1CNC(=O)N(C)CC(=O)NC(C)(C)C | {
"ESOL (logS)": -7.2918921999999995,
"LogP": 2.1414,
"Molecular Weight": 321.421,
"QED": 0.8431378192807203
} | C17H27N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(... |
N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)cc2)no1 | {
"ESOL (logS)": -10.283411900000003,
"LogP": 5.522870000000004,
"Molecular Weight": 513.5490000000001,
"QED": 0.22946627599652095
} | C24H22F3N7OS | ['[13*][C@@H]1CCCN1C(=N)N', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[13*][C@@H]1CCCN1C(=N)N', ['8', '13']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', ... |
O=C(Cc1ccccc1)Nn1c(-c2ccccc2F)nc2ccccc2c1=O | {
"ESOL (logS)": -6.999701400000001,
"LogP": 3.5154000000000014,
"Molecular Weight": 373.38700000000006,
"QED": 0.5953601902384459
} | C22H16FN3O2 | ['[8*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[8*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC(=O)Nn1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1cnn(C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)c1 | {
"ESOL (logS)": -5.455922000000001,
"LogP": 2.734820000000001,
"Molecular Weight": 312.4170000000001,
"QED": 0.8748815539006047
} | C18H24N4O | ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCOc1cc(C(=O)Nc2ccc(C)cc2O)ccc1OCC(=O)N1CCOCC1 | {
"ESOL (logS)": -8.692848200000002,
"LogP": 2.58922,
"Molecular Weight": 414.4580000000003,
"QED": 0.676233336965435
} | C22H26N2O6 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['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[5*]', '[16*]c1ccc(C... |
CC(=O)Nc1cccc(-c2csc(C(O)c3ccccc3)n2)c1 | {
"ESOL (logS)": -6.840937000000002,
"LogP": 3.8502000000000027,
"Molecular Weight": 324.40500000000003,
"QED": 0.7660433941252278
} | C18H16N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C([8*])O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)Oc1cc2c(c3ncccc13)OC(C)(C)C2 | {
"ESOL (logS)": -3.7215598000000005,
"LogP": 2.8736000000000015,
"Molecular Weight": 257.289,
"QED": 0.5819185874212409
} | C15H15NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cc2c(c3ncccc13)OC(C)(C)C2'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc2c(c3ncccc13)OC(C)(C)C2', ['3', '16']]] |
CNS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1 | {
"ESOL (logS)": -6.9276926,
"LogP": 2.5082000000000004,
"Molecular Weight": 387.343,
"QED": 0.6207441170632599
} | C14H12F3N5O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12'] | [['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']]] |
CCC(C)c1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(C)=O)c1O | {
"ESOL (logS)": -10.375268400000003,
"LogP": 4.394100000000004,
"Molecular Weight": 372.41700000000014,
"QED": 0.6675257674888866
} | C21H24O6 | ['[8*]C(C)CC', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[3*]OC', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[8*]C(C)CC', '[16*]c1ccc([16*])c(O)c1[16... |
O=CC1=CC=C(c2cccs2)CC1c1ccccc1 | {
"ESOL (logS)": -6.379372000000002,
"LogP": 4.444300000000004,
"Molecular Weight": 266.365,
"QED": 0.7503379973536572
} | C17H14OS | ['[15*]C1CC(c2cccs2)=CC=C1C=O', '[16*]c1ccccc1'] | [['[15*]C1CC(c2cccs2)=CC=C1C=O', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O | {
"ESOL (logS)": -6.236997400000003,
"LogP": 3.555220000000003,
"Molecular Weight": 376.3240000000001,
"QED": 0.4241823071160312
} | C20H12N2O6 | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(=O)O', '[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O'] | [['[6*]C(=O)O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
CCOc1ccc(NC(=O)c2ccsc2)cc1CO | {
"ESOL (logS)": -6.685121000000001,
"LogP": 2.8914000000000013,
"Molecular Weight": 277.345,
"QED": 0.8831521048224095
} | C14H15NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(CNc2ccc(CN3CCCC3=O)cc2)c(OC)c1 | {
"ESOL (logS)": -8.966751600000002,
"LogP": 3.4383000000000026,
"Molecular Weight": 340.42300000000006,
"QED": 0.8387948555017364
} | C20H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O', '[3*]OC'] | [['[3*]OC', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*... |
O=C(Cc1ccccc1)N[C@H]1CO[C@@H](c2ccccc2)OC1 | {
"ESOL (logS)": -5.9290798,
"LogP": 2.4595000000000002,
"Molecular Weight": 297.35400000000004,
"QED": 0.9427741085107276
} | C18H19NO3 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[13*][C@H]1OC[C@@H]([15*])CO1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1OC[C@@H]([15*])CO1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*][C@H]1OC[C@@H]([15*])CO1', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc(/C=C/C(=O)NCC(O)c2ccc(C)cc2)ccc1O | {
"ESOL (logS)": -7.468254600000001,
"LogP": 2.572220000000001,
"Molecular Weight": 327.38,
"QED": 0.7126373785529388
} | C19H21NO4 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1 | {
"ESOL (logS)": -2.8268813999999995,
"LogP": 1.2085999999999997,
"Molecular Weight": 184.107,
"QED": 0.5485201907500785
} | C6H4N2O5 | ['O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1'] | [] |
O=C(CCNC1=NC=NC2=NC=N[C@@H]21)NCCO | {
"ESOL (logS)": -3.3757444000000008,
"LogP": -1.6759999999999988,
"Molecular Weight": 250.262,
"QED": 0.5417895555348752
} | C10H14N6O2 | ['[1*]C(=O)CC[4*]', '[5*]NC1=NC=NC2=NC=N[C@@H]21', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]NC1=NC=NC2=NC=N[C@@H]21', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']]] |
FC(F)Sc1ccc(-[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 | {
"ESOL (logS)": -8.378818400000004,
"LogP": 5.346100000000003,
"Molecular Weight": 377.8670000000002,
"QED": 0.4396954703635855
} | C19H16ClF2N2S+ | ['[11*]SC(F)F', '[14*]c1c[n+](-c2ccc([16*])cc2)c2n1CCC2', '[16*]c1ccc(Cl)cc1'] | [['[11*]SC(F)F', '[14*]c1c[n+](-c2ccc([16*])cc2)c2n1CCC2', ['11', '16']], ['[14*]c1c[n+](-c2ccc([16*])cc2)c2n1CCC2', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(=O)NC1CCN(C(=O)Nc2cccc(-c3ccc(C)cc3)c2)C1 | {
"ESOL (logS)": -6.0327442000000016,
"LogP": 3.404320000000002,
"Molecular Weight": 337.4230000000001,
"QED": 0.9015441869345415
} | C20H23N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc(C)cc1', ['16', '16']]] |
CC(C)N(C)c1cccc(NC(=O)Cc2ccc(-n3cccn3)cc2)c1 | {
"ESOL (logS)": -8.566193,
"LogP": 3.898100000000002,
"Molecular Weight": 348.45,
"QED": 0.7349521235954123
} | C21H24N4O | ['[4*]C(C)C', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCCCc1cc(=O)oc2nc(C(F)F)[nH]c(=O)c12 | {
"ESOL (logS)": -6.576782400000001,
"LogP": 2.5466000000000006,
"Molecular Weight": 284.26200000000006,
"QED": 0.855962965129173
} | C13H14F2N2O3 | ['[8*]CCCCC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', '[8*]C(F)F'] | [['[8*]C(F)F', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['8', '14']], ['[8*]CCCCC', '[14*]c1nc2oc(=O)cc([16*])c2c(=O)[nH]1', ['8', '16']]] |
CC(=O)N1CCc2[nH]c3ccc(N)cc3c2C1 | {
"ESOL (logS)": -2.0400155999999994,
"LogP": 1.6546999999999998,
"Molecular Weight": 229.283,
"QED": 0.6746978261278043
} | C13H15N3O | ['[1*]C(C)=O', '[5*]N1CCc2[nH]c3ccc(N)cc3c2C1'] | [['[1*]C(C)=O', '[5*]N1CCc2[nH]c3ccc(N)cc3c2C1', ['1', '5']]] |
O=C(Cc1nc(-c2cccnc2)n[nH]1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.051056600000001,
"LogP": 2.7013000000000007,
"Molecular Weight": 313.74800000000005,
"QED": 0.7753971481748488
} | C15H12ClN5O | ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CN(C)c1nccc(-c2c[nH]c3ccc(Br)cc23)n1.Cl | {
"ESOL (logS)": -5.6900122,
"LogP": 3.8752000000000018,
"Molecular Weight": 353.651,
"QED": 0.760306816117145
} | C14H14BrClN4 | ['[5*]N(C)C', '[14*]c1ccnc([14*])n1', '[16*]c1c[nH]c2ccc(Br)cc12', 'Cl'] | [['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1c[nH]c2ccc(Br)cc12', ['14', '16']]] |
CCNC(=O)N1CCN(C(=O)C2Cc3cc(F)ccc3O2)CC1 | {
"ESOL (logS)": -3.6802094000000007,
"LogP": 1.0029000000000001,
"Molecular Weight": 321.3520000000001,
"QED": 0.8839777198651321
} | C16H20FN3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1Cc2cc(F)ccc2O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2cc(F)ccc2O1', ['6', '13']]] |
COc1cccc(-c2cn(-c3ccc(CCNCCO)cc3)c3ncnc(N)c23)c1 | {
"ESOL (logS)": -9.3673142,
"LogP": 2.8026999999999997,
"Molecular Weight": 403.48600000000005,
"QED": 0.39148337810831646
} | C23H25N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCO'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[16*]c1cccc([16*])c1', '[9*]n1cc([16*])c2c(N)ncnc21', ['16', '16']... |
Cn1cccc1C(=O)COc1ccccc1I | {
"ESOL (logS)": -6.538699600000001,
"LogP": 2.8914000000000017,
"Molecular Weight": 341.148,
"QED": 0.6326089210069263
} | C13H12INO2 | ['[14*]c1cccn1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1I'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1I', ['3', '16']], ['[4*]CC([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
CCNC(=O)c1ccc(NC(=O)CNc2ccc(C)cc2C)cc1 | {
"ESOL (logS)": -7.856910600000001,
"LogP": 3.103740000000002,
"Molecular Weight": 325.41200000000003,
"QED": 0.7641318814493891
} | C19H23N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6',... |
O=C1NC(=O)C(Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)S1 | {
"ESOL (logS)": -7.701368200000002,
"LogP": 4.679800000000003,
"Molecular Weight": 368.241,
"QED": 0.8515270010821415
} | C16H11Cl2NO3S | ['[13*]C1SC(=O)NC1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1', ['3', '16']], ['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1 | {
"ESOL (logS)": -10.640491400000002,
"LogP": 3.187000000000002,
"Molecular Weight": 418.49700000000007,
"QED": 0.4528792294160966
} | C24H26N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2cccnc21'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2cccnc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ncc2c(n1)CCCC2NC(=O)c1cc(C)oc1C | {
"ESOL (logS)": -4.524575200000001,
"LogP": 2.8022600000000013,
"Molecular Weight": 285.34700000000004,
"QED": 0.9209072740063426
} | C16H19N3O2 | ['[5*]NC1CCCc2nc(C)ncc21', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2nc(C)ncc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN=C2N2CCCCC2)cc1C | {
"ESOL (logS)": -4.403238400000001,
"LogP": 2.1496399999999998,
"Molecular Weight": 321.4460000000001,
"QED": 0.8385166306911865
} | C16H23N3O2S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N1CCN=C1N1CCCCC1'] | [['[5*]N1CCN=C1N1CCCCC1', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']]] |
CC(C)COC1CCN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)CC1 | {
"ESOL (logS)": -6.366030800000001,
"LogP": 2.6709000000000005,
"Molecular Weight": 346.3490000000001,
"QED": 0.911704581597609
} | C16H21F3N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c(=O)[nH]1', ['8', '14']]] |
CC(C)c1cc(C(=O)OCCc2c[nH]nc2C(F)(F)F)n[nH]1 | {
"ESOL (logS)": -6.7898896,
"LogP": 2.6745,
"Molecular Weight": 316.28299999999996,
"QED": 0.8307400305258431
} | C13H15F3N4O2 | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1n[nH]cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']]] |
NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1 | {
"ESOL (logS)": -7.691526600000003,
"LogP": 3.335300000000002,
"Molecular Weight": 426.49800000000016,
"QED": 0.1679732192335534
} | C20H15FN4O2S2 | ['[4*]CC(=O)NN', '[11*]S[11*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', '[16*]c1ccccc1', '[16*]c1cccc(F)c1'] | [['[4*]CC(=O)NN', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2scc([16*])c2c1=O', '[16*]c1cccc(F)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', ['11', '14']], ['[9*]n1c([14*])nc2scc([16*])c2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)(C[N+]1(C)CCOCC1)N(Cl)Cl | {
"ESOL (logS)": -4.595836,
"LogP": 1.8514,
"Molecular Weight": 242.17,
"QED": 0.5528758853971973
} | C9H19Cl2N2O+ | ['[4*]CC(C)(C)N(Cl)Cl', '[5*][N+]1(C)CCOCC1'] | [['[4*]CC(C)(C)N(Cl)Cl', '[5*][N+]1(C)CCOCC1', ['4', '5']]] |
CNCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1 | {
"ESOL (logS)": -11.606394400000001,
"LogP": 0.5129000000000028,
"Molecular Weight": 400.52700000000016,
"QED": 0.31345385474233733
} | C21H32N6O2 | ['[5*]NC', '[4*]CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC[4*]', '[5*]NC', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[1*... |
CC(C)C[C@@H]1NC(=O)OC(c2cccc(Cl)c2)CCCCCNC(=O)CC[C@@H](C(O)S(=O)(=O)O)NC1=O | {
"ESOL (logS)": -7.923469000000002,
"LogP": 2.6833999999999993,
"Molecular Weight": 562.0850000000004,
"QED": 0.3413275932411449
} | C24H36ClN3O8S | ['[8*]CC(C)C', '[13*]C1CCCCCNC(=O)CC[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)O1', '[16*]c1cccc(Cl)c1', '[8*]C(O)S(=O)(=O)O'] | [['[8*]CC(C)C', '[13*]C1CCCCCNC(=O)CC[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)O1', ['8', '13']], ['[8*]C(O)S(=O)(=O)O', '[13*]C1CCCCCNC(=O)CC[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)O1', ['8', '13']], ['[13*]C1CCCCCNC(=O)CC[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)O1', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
Nc1cc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12 | {
"ESOL (logS)": -5.998362400000001,
"LogP": 2.5260000000000007,
"Molecular Weight": 344.3520000000001,
"QED": 0.4249877642919572
} | C15H12N4O4S | ['[16*]c1cc(N)c2ncccc2c1[N+](=O)[O-]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(N)c2ncccc2c1[N+](=O)[O-]', ['5', '16']]] |
Cc1ccc(C)c(OCCC(=O)NCc2nccc(N)n2)c1 | {
"ESOL (logS)": -6.7896366,
"LogP": 1.76094,
"Molecular Weight": 300.362,
"QED": 0.8480976524231917
} | C16H20N4O2 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc(N)n1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccc(N)n1', ['8', '14']]] |
COC(=O)C(C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(N4CCCCC4)cc3)c2)c(F)c1 | {
"ESOL (logS)": -11.654496200000004,
"LogP": 6.361200000000006,
"Molecular Weight": 487.5710000000003,
"QED": 0.23859141671584636
} | C30H30FNO4 | ['[3*]OC', '[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([8*])C', '[3*]OC', ['1', '3']], ['[5*]N1CCCCC1', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1... |
CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1NC(C)=O | {
"ESOL (logS)": -9.2574906,
"LogP": 1.6087999999999996,
"Molecular Weight": 366.44300000000004,
"QED": 0.6565424237972727
} | C16H22N4O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16... |
Cn1c(O)c(C(=O)Nc2cccs2)c(=O)[nH]c1=S | {
"ESOL (logS)": -3.4039135,
"LogP": 1.4622899999999996,
"Molecular Weight": 283.334,
"QED": 0.7282170341715376
} | C10H9N3O3S2 | ['[16*]c1c(O)n(C)c(=S)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(O)n(C)c(=S)[nH]c1=O', ['6', '16']]] |
C=CCn1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O | {
"ESOL (logS)": -8.0374836,
"LogP": 1.6765999999999999,
"Molecular Weight": 401.4880000000001,
"QED": 0.4316934814011953
} | C20H23N3O4S | ['[8*]CC=C', '[9*]n1c([14*])nc(O)c([16*])c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc(O)c([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc(O)c([16*])c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc(O)c([16*])c1=O', ['1... |
CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1 | {
"ESOL (logS)": -13.063499600000002,
"LogP": 3.4181000000000017,
"Molecular Weight": 589.6930000000001,
"QED": 0.1557763673661006
} | C32H39N5O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1=C(C)NC(C)=C(C(N)=O)C1[15*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C(N)=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[5*]... |
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -5.2506294,
"LogP": 1.3124000000000002,
"Molecular Weight": 325.777,
"QED": 0.8843076114542696
} | C13H12ClN3O3S | ['[16*]c1cc(S(N)(=O)=O)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCC[C@H](NC(=O)[C@@H](C)[NH+]1CCN(c2cccc[nH+]2)CC1)c1ccccc1 | {
"ESOL (logS)": -7.8294260000000016,
"LogP": 1.2517000000000027,
"Molecular Weight": 368.5250000000001,
"QED": 0.7729030973786987
} | C22H32N4O+2 | ['[4*][C@H]([8*])CCC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CC[NH+]([5*])CC1', '[14*]c1cccc[nH+]1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1cccc[nH+]1', ['5', '14']], ['[4*][C@H]([8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
CCC[C@H](NC(=O)c1ccc2c(c1)nc(C)n2C)C(=O)OC | {
"ESOL (logS)": -6.2553730000000005,
"LogP": 1.95322,
"Molecular Weight": 303.3620000000001,
"QED": 0.8569096993226518
} | C16H21N3O3 | ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])CCC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']]] |
O=C(Nc1cccc(Cl)c1)c1cnc2cc[nH]c2c1 | {
"ESOL (logS)": -4.925801400000001,
"LogP": 3.4686000000000012,
"Molecular Weight": 271.707,
"QED": 0.7497210373039224
} | C14H10ClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[16*]c1cnc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2cc[nH]c2c1', ['6', '16']]] |
CC1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21 | {
"ESOL (logS)": -4.7692516,
"LogP": 1.8411999999999997,
"Molecular Weight": 356.3380000000001,
"QED": 0.8063668090960262
} | C17H16N4O5 | ['[16*]c1cnc2n(c1=O)C(C)CCC2=NNc1ccc2c(c1)OCO2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cnc2n(c1=O)C(C)CCC2=NNc1ccc2c(c1)OCO2', ['6', '16']]] |
COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O | {
"ESOL (logS)": -10.165524800000004,
"LogP": 4.7318200000000035,
"Molecular Weight": 455.5610000000002,
"QED": 0.3724229213713126
} | C22H21N3O4S2 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1'] | [['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1O', ['8', '16']]] |
C[C@@H](NC(=O)c1nnc(-c2ccc(Cl)cc2)o1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -9.172681000000003,
"LogP": 2.966000000000002,
"Molecular Weight": 474.8550000000002,
"QED": 0.42234543091591903
} | C21H17ClF2N6O3 | ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[14*]c1nnc([14*])o1', '[... |
Cc1ccc(-n2cc(Cn3ncc4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1 | {
"ESOL (logS)": -7.050360600000001,
"LogP": 3.4107200000000013,
"Molecular Weight": 413.48500000000007,
"QED": 0.5559650083652944
} | C23H23N7O | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[5*]N1CCc2c(cnn2[9*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCc2c(cnn2[9*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCc2c(cnn2[9*])C1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=C(NC1CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl | {
"ESOL (logS)": -5.8452112,
"LogP": 2.0166999999999993,
"Molecular Weight": 328.8209999999999,
"QED": 0.9191377903183993
} | C14H17ClN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn23)n1.[Na+].[Na+] | {
"ESOL (logS)": -5.0914072000000035,
"LogP": -4.105499999999996,
"Molecular Weight": 556.4310000000003,
"QED": 0.0837932890935443
} | C21H16FN8Na2O3PS | ['[11*]SC', '[14*]c1ccnc([14*])n1', '[14*]c1ccn2c([14*])c([14*])nc2n1', '[16*]c1ccc(F)cc1', '[9*]n1cc([14*])nn1', '[8*]CCP(=O)([O-])[O-]', '[Na+]', '[Na+]'] | [['[8*]CCP(=O)([O-])[O-]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['11', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ccn2c([14*])c([14*])nc2n1', ['14', '14']], ['[14*]c1ccn2c([14*])c([14*])nc2n1', '[9*]n1cc([14*])nn1', ['14', '14']], ['[14*]c1ccn2c([14*])c([14*])nc2n1', '[16*]c1ccc(F)cc1', ... |
COc1cc(/C=C\c2cccc3oc(=O)n(C)c23)cc(OC)c1 | {
"ESOL (logS)": -6.491322400000001,
"LogP": 3.3191000000000015,
"Molecular Weight": 311.33700000000005,
"QED": 0.6936318841148652
} | C18H17NO4 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1cccc2oc(=O)n(C)c12', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=Cc1cccc2oc(=O)n(C)c12', ['7', '7']]] |
COc1cc(NC(=O)C2COc3ccc(F)cc3C2)ncn1 | {
"ESOL (logS)": -4.687299599999999,
"LogP": 1.8140999999999998,
"Molecular Weight": 303.293,
"QED": 0.9359270939262461
} | C15H14FN3O3 | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
Cc1nc(O)c(C#N)c2c1CC(c1ccccc1)CC2 | {
"ESOL (logS)": -3.9959076000000016,
"LogP": 3.2398000000000016,
"Molecular Weight": 264.32800000000003,
"QED": 0.8598391566493051
} | C17H16N2O | ['[15*]C1CCc2c(C#N)c(O)nc(C)c2C1', '[16*]c1ccccc1'] | [['[15*]C1CCc2c(C#N)c(O)nc(C)c2C1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1 | {
"ESOL (logS)": -12.440765800000005,
"LogP": 6.361100000000007,
"Molecular Weight": 495.0440000000002,
"QED": 0.30937215973421633
} | C27H27ClN2O3S | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[14*]c1ccc(Cl)s1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']], ['[5*]N1CCC([15*])CC1',... |
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1 | {
"ESOL (logS)": -8.964849800000003,
"LogP": 3.3190000000000026,
"Molecular Weight": 503.5290000000003,
"QED": 0.5554516170192372
} | C24H28F3N7O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnnc1[14*]', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[1*]C([1*])=O', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]C(F)(F)F', '[9*]n1nnnc1[14*]', ['8', '... |
CCOC(=O)C(/C=N\c1cc(C)nn1C(C)(C)C)=C(\O)OCC | {
"ESOL (logS)": -7.6583892,
"LogP": 3.018020000000001,
"Molecular Weight": 323.3930000000001,
"QED": 0.37626187200619915
} | C16H25N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(/C=N\\c1cc(C)nn1[9*])=C(\\O)O[3*]', '[8*]C(C)(C)C', '[4*]CC'] | [['[1*]C(=O)C(/C=N\\c1cc(C)nn1[9*])=C(\\O)O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(/C=N\\c1cc(C)nn1[9*])=C(\\O)O[3*]', '[4*]CC', ['3', '4']], ['[8*]C(C)(C)C', '[1*]C(=O)C(/C=N\\c1cc(C)nn1[9*])=C(\\O)O[3*]', ['8', '9']]] |
COc1cc2nncc(-c3ccc(C#N)nc3)c2cc1OC | {
"ESOL (logS)": -5.102076000000001,
"LogP": 2.580680000000001,
"Molecular Weight": 292.29800000000006,
"QED": 0.7376901804328237
} | C16H12N4O2 | ['[3*]OC', '[16*]c1cc2nncc([16*])c2cc1[16*]', '[16*]c1ccc(C#N)nc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2nncc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2nncc([16*])c2cc1[16*]', ['3', '16']], ['[16*]c1cc2nncc([16*])c2cc1[16*]', '[16*]c1ccc(C#N)nc1', ['16', '16']]] |
C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(C(C)=O)CC4)c3)ncc2Cl)c1 | {
"ESOL (logS)": -10.616682400000002,
"LogP": 3.9901000000000026,
"Molecular Weight": 494.9870000000003,
"QED": 0.4051351168114928
} | C24H27ClN8O2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1... |
O=C(O)CN(Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.507076400000003,
"LogP": 4.821600000000004,
"Molecular Weight": 500.88200000000006,
"QED": 0.4760266425355158
} | C21H16ClF3N2O5S | ['[4*]CC(=O)O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*... |
COc1cc(Cl)c(-c2n[nH]c(C)c2N)cc1Cl | {
"ESOL (logS)": -4.7453506,
"LogP": 3.282720000000001,
"Molecular Weight": 272.135,
"QED": 0.8812422694709197
} | C11H11Cl2N3O | ['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1Cl', '[14*]c1n[nH]c(C)c1N'] | [['[3*]OC', '[16*]c1cc(Cl)c([16*])cc1Cl', ['3', '16']], ['[14*]c1n[nH]c(C)c1N', '[16*]c1cc(Cl)c([16*])cc1Cl', ['14', '16']]] |
COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnnn2-c2ccc(O)cc2)c1 | {
"ESOL (logS)": -8.8871476,
"LogP": 2.8409000000000013,
"Molecular Weight": 441.51300000000003,
"QED": 0.5585964345047056
} | C21H23N5O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']... |
CC(c1cc(F)ccc1F)N(C)C(=O)CCc1cnn(C)c1 | {
"ESOL (logS)": -7.043347800000001,
"LogP": 2.850500000000001,
"Molecular Weight": 307.344,
"QED": 0.8516998610884977
} | C16H19F2N3O | ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1ccc(SC)cc1 | {
"ESOL (logS)": -9.678729000000002,
"LogP": 3.051140000000001,
"Molecular Weight": 396.53400000000016,
"QED": 0.5288351844504569
} | C18H24N2O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*... |
Cc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1 | {
"ESOL (logS)": -11.134631200000005,
"LogP": 5.370520000000004,
"Molecular Weight": 525.6780000000003,
"QED": 0.3392517450035667
} | C30H31N5O2S | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])sn1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])sn1', ['6', '14']], ['[1*]C([6*])=O', '[... |
Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)cc1 | {
"ESOL (logS)": -5.0228998,
"LogP": 2.4023200000000005,
"Molecular Weight": 276.361,
"QED": 0.8755322198416757
} | C14H16N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[16*]c1ccc(N)cc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(N)cc1', ['5', '16']]] |
CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.782842200000001,
"LogP": 4.169700000000004,
"Molecular Weight": 408.37600000000003,
"QED": 0.39177774269480653
} | C20H19F3N2O4 | ['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[3*]OC', '[4*]C[8*]', '[3*]O/N=C(\\C)c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[3*]OC', ['1', '3']], ['[3*]O/N=C(\\C)c1cccc([16*])c1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[3*]O/N=C(\\C)c1cccc([16*])c1', ['8', '16']]] |
O=C(C[C@](O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -12.584857200000004,
"LogP": -2.099899999999997,
"Molecular Weight": 776.7410000000003,
"QED": 0.07398567134430571
} | C37H44O18 | ['[1*]C(=O)C[C@](O)(C[8*])C([1*])=O', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C(=O)C[C@](O)(C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@](O)(C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C... |
N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCCCC1 | {
"ESOL (logS)": -9.076686200000005,
"LogP": 5.435980000000004,
"Molecular Weight": 393.87400000000025,
"QED": 0.5774322107047891
} | C22H20ClN3O2 | ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCOC1CC[NH+](Cc2ccc(-c3ccccc3)o2)CC1 | {
"ESOL (logS)": -8.076657200000001,
"LogP": 2.1569000000000003,
"Molecular Weight": 316.4210000000001,
"QED": 0.7953286842963345
} | C19H26NO3+ | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*][NH+]1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=S(=O)(NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 | {
"ESOL (logS)": -6.5120654,
"LogP": 3.0592000000000006,
"Molecular Weight": 351.737,
"QED": 0.8304823355765226
} | C12H9ClF3N3O2S | ['[16*]c1cnc(NNS(=O)(=O)c2ccccc2)c(Cl)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cnc(NNS(=O)(=O)c2ccccc2)c(Cl)c1', ['8', '16']]] |
O=C(Cc1c(Cl)cccc1Cl)N1CCC2(CCOC2)C1 | {
"ESOL (logS)": -5.136301400000002,
"LogP": 3.174900000000002,
"Molecular Weight": 314.2120000000001,
"QED": 0.8389781397095246
} | C15H17Cl2NO2 | ['[1*]C(=O)C[8*]', '[16*]c1c(Cl)cccc1Cl', '[5*]N1CCC2(CCOC2)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CCOC2)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
COc1ccc(-c2noc(-c3ccc(OC(C)=O)cc3)n2)cc1OC | {
"ESOL (logS)": -7.296120000000002,
"LogP": 3.3461000000000016,
"Molecular Weight": 340.33500000000004,
"QED": 0.520013848683838
} | C18H16N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc... |
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