smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nn1 | {
"ESOL (logS)": -5.807946200000001,
"LogP": 2.0171200000000002,
"Molecular Weight": 333.4130000000001,
"QED": 0.8557474858286174
} | C16H19N3O3S | ['[14*]c1ccc(C)nn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]O[3*]', '[14*]c1ccc(C)nn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
COc1ccccc1-c1c(CO)nnn1-c1cccc(C)c1 | {
"ESOL (logS)": -5.963601000000001,
"LogP": 2.743620000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.8037277450067126
} | C17H17N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(Cc1ccc(O)cc1)NC(=O)c1cccc2[nH]ccc12 | {
"ESOL (logS)": -6.332729800000001,
"LogP": 3.2345000000000015,
"Molecular Weight": 294.35400000000004,
"QED": 0.6913748739119382
} | C18H18N2O2 | ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCC(C)NC(=O)c1ccc(CNC(=O)C(C)C)cc1 | {
"ESOL (logS)": -7.296429,
"LogP": 2.4871000000000008,
"Molecular Weight": 276.38,
"QED": 0.8383544215481872
} | C16H24N2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCOc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 | {
"ESOL (logS)": -8.714797200000001,
"LogP": 4.364500000000003,
"Molecular Weight": 314.38100000000003,
"QED": 0.7934097060229692
} | C19H22O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C([8*])C', '[16*]c1cc2c(cc1[16*])OCO2', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])OCO2', ['3', '16']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])C', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '16']]] |
O=C(NC1CC1)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -8.1931982,
"LogP": 1.9938999999999993,
"Molecular Weight": 362.4260000000001,
"QED": 0.790998532834915
} | C18H19FN2O3S | ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2ccccc2c(C)c1C(=O)N1CCOCC1 | {
"ESOL (logS)": -3.5222036,
"LogP": 2.32404,
"Molecular Weight": 270.33199999999994,
"QED": 0.7983820898988759
} | C16H18N2O2 | ['[16*]c1c(C)nc2ccccc2c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nc2ccccc2c1C', ['6', '16']]] |
N=C(S)CCNCCSP(=O)([O-])O.[Li+] | {
"ESOL (logS)": -4.1320823,
"LogP": -2.928929999999999,
"Molecular Weight": 250.211,
"QED": 0.09685214544492743
} | C5H12LiN2O3PS2 | ['[4*]CCC(=N)S', '[5*]N[5*]', '[4*]CC[4*]', '[11*]SP(=O)([O-])O', '[Li+]'] | [['[4*]CCC(=N)S', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]SP(=O)([O-])O', ['4', '11']]] |
OC1CCN(c2cc(-c3ccccc3)nc(-c3cccnc3)n2)CC1 | {
"ESOL (logS)": -5.719944400000001,
"LogP": 3.1667000000000014,
"Molecular Weight": 332.4070000000001,
"QED": 0.7980797175926234
} | C20H20N4O | ['[5*]N1CCC(O)CC1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[5*]N1CCC(O)CC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Br.C#C[C@]1(O)CC[C@H]2N3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | {
"ESOL (logS)": -4.952922400000002,
"LogP": 3.499100000000002,
"Molecular Weight": 392.33700000000016,
"QED": 0.743065347571397
} | C20H26BrNO2 | ['Br', '[16*]c1ccc2c(c1)CCN1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)CCN1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#C', ['3', '16']]] |
O=C(NC1CCCC1)[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -6.0170900000000005,
"LogP": 3.395100000000001,
"Molecular Weight": 335.83500000000004,
"QED": 0.8889694533634424
} | C17H22ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CC(=O)c1cccc(NC(=O)COc2ncnc3sccc23)c1 | {
"ESOL (logS)": -6.941845000000001,
"LogP": 2.9114000000000013,
"Molecular Weight": 327.365,
"QED": 0.7287585738569711
} | C16H13N3O3S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2sccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cccc2[nH]c(CCN3CC(=O)N4CCC(O)CC4C3=O)nc12 | {
"ESOL (logS)": -4.1698634,
"LogP": 0.6079199999999996,
"Molecular Weight": 342.39900000000006,
"QED": 0.8551136145894306
} | C18H22N4O3 | ['[14*]c1nc2c(C)cccc2[nH]1', '[8*]CC[8*]', '[10*]N1CC(=O)N2CCC(O)CC2C1=O'] | [['[8*]CC[8*]', '[10*]N1CC(=O)N2CCC(O)CC2C1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1nc2c(C)cccc2[nH]1', ['8', '14']]] |
COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N4CCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -11.011798200000001,
"LogP": 1.959899999999999,
"Molecular Weight": 579.5260000000003,
"QED": 0.23489606377713002
} | C24H31FN7O7P | ['[3*]OC', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F', '[9*]n1cnc2c([14*])nc(N)nc21', '[5*]N1CCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCC1', '[9*]n1cnc2c([14*])nc(N)nc21', ['5', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)F... |
CC1(C)C2CCC1(C)C(NC(=O)CSc1nccn1C1CC1)C2 | {
"ESOL (logS)": -7.571599200000002,
"LogP": 3.6411000000000024,
"Molecular Weight": 333.50100000000015,
"QED": 0.836930846797336
} | C18H27N3OS | ['[15*]C1CC2CCC1(C)C2(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', ['5', '15']], ['[9*]n1ccnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
Cc1csc(=O)n1CCC(=O)OCCn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -7.0205166000000006,
"LogP": 1.7596200000000004,
"Molecular Weight": 348.38000000000005,
"QED": 0.6339670754667258
} | C16H16N2O5S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
CC1N=CN(Nc2cccc(F)c2)C1c1ccccc1 | {
"ESOL (logS)": -5.750371600000001,
"LogP": 3.6263000000000023,
"Molecular Weight": 269.323,
"QED": 0.921097165453714
} | C16H16FN3 | ['[13*]C1C(C)N=CN1Nc1cccc(F)c1', '[16*]c1ccccc1'] | [['[13*]C1C(C)N=CN1Nc1cccc(F)c1', '[16*]c1ccccc1', ['13', '16']]] |
CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCCO | {
"ESOL (logS)": -7.123648599999999,
"LogP": 2.2293999999999996,
"Molecular Weight": 285.343,
"QED": 0.855401463875424
} | C17H19NO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCNCC4)s3)n[nH]c1-2)NN1CCOCC1 | {
"ESOL (logS)": -6.5988326000000015,
"LogP": 2.1538000000000004,
"Molecular Weight": 521.6030000000003,
"QED": 0.32362407278426963
} | C25H27N7O4S | ['[1*]C(=O)NN1CCOCC1', '[5*]N[5*]', '[14*]c1n[nH]c2c1C(=O)c1c([16*])cccc1-2', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCCNCC1'] | [['[1*]C(=O)NN1CCOCC1', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCNCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2c1C(=O)c1c([16*])cccc1-2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1n[nH]c2c1C(=O)c1c([16*])cccc1-2', '[14*]c1ccc([14*])s1', ['14', '14']]] |
CCN(C(=O)C(C)S(=O)(=O)c1nccn1C)c1ccccc1 | {
"ESOL (logS)": -6.2329944,
"LogP": 1.6353999999999993,
"Molecular Weight": 321.40200000000004,
"QED": 0.8389841113828936
} | C15H19N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1nccn1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nccn1C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccccc1COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -10.079707600000003,
"LogP": 6.857840000000006,
"Molecular Weight": 389.88200000000006,
"QED": 0.37373984882959277
} | C24H20ClNO2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1onc(C)c1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1 | {
"ESOL (logS)": -6.193515800000001,
"LogP": 2.652300000000001,
"Molecular Weight": 320.41400000000004,
"QED": 0.8700540284225691
} | C16H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCn2cccc2C1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCn2cccc2C1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
CCc1cc(Nc2cc(O)nc(O)n2)ccc1C | {
"ESOL (logS)": -4.629147,
"LogP": 2.5022200000000003,
"Molecular Weight": 245.282,
"QED": 0.7739707432436692
} | C13H15N3O2 | ['[8*]CC', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[14*]c1cc(O)nc(O)n1'] | [['[5*]N[5*]', '[14*]c1cc(O)nc(O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N[C@H]1C[C@H]1N | {
"ESOL (logS)": -7.7878710000000035,
"LogP": 3.636580000000002,
"Molecular Weight": 509.4880000000003,
"QED": 0.6524092929231284
} | C26H22F3N5O3 | ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@H]1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]1N', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1cccc([16*])c1', ['10', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1... |
CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3cc(S(=O)(=O)O)ccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -36.306349999999995,
"LogP": 10.507599999999998,
"Molecular Weight": 1337.5099999999998,
"QED": 0.006815421537029932
} | C64H82F6N6O14S2 | ['[7*]=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[5*]N1C(=[7*])C(C)(C)c2ccc(S(=O)(=O)O)cc21', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCCC1', 'O=... | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CCCCC[4*]', '[5*]N1C(=[7*])C(C)(C)c2ccc(S(=O)(=O)O)cc21', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4... |
CCCn1c(-c2ccccc2OCC)ccc(C#N)c1=O | {
"ESOL (logS)": -7.039805,
"LogP": 3.195680000000001,
"Molecular Weight": 282.34299999999996,
"QED": 0.8458667237673512
} | C17H18N2O2 | ['[8*]CCC', '[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCC', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CC)c1 | {
"ESOL (logS)": -8.3986384,
"LogP": 2.4772,
"Molecular Weight": 346.4520000000001,
"QED": 0.8086183696230307
} | C18H22N2O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1ccc... |
CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2onc3c2CCCC3)cc1 | {
"ESOL (logS)": -7.102608000000002,
"LogP": 2.5886000000000005,
"Molecular Weight": 375.4500000000002,
"QED": 0.8670418817908266
} | C18H21N3O4S | ['[5*]N([5*])C', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1onc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc2c1CCCC2', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
C[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@@H]1O | {
"ESOL (logS)": -4.5084008,
"LogP": 1.2129,
"Molecular Weight": 399.39900000000017,
"QED": 0.5153854005492303
} | C21H21NO7 | ['[13*][C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1', ['3', '13']], ['[4*]C[8*]', '[16*]c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O', ['8', '16']]] |
COc1ccc(N(Cc2cc(OC)c(OC)c(OC)c2)C(C)=O)cc1O | {
"ESOL (logS)": -8.675853800000002,
"LogP": 2.9797000000000016,
"Molecular Weight": 361.3940000000001,
"QED": 0.8169151210151886
} | C19H23NO6 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]'... |
CC1COc2ccccc2N1C(=O)CCc1cscn1 | {
"ESOL (logS)": -5.4044804,
"LogP": 2.889800000000001,
"Molecular Weight": 288.37199999999996,
"QED": 0.8718656359859068
} | C15H16N2O2S | ['[5*]N1c2ccccc2OCC1C', '[1*]C(=O)CC[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1c2ccccc2OCC1C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cscn1', ['8', '14']]] |
CC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -7.493425200000002,
"LogP": 3.465200000000001,
"Molecular Weight": 338.7660000000001,
"QED": 0.876546824215796
} | C16H16ClFN2O3 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C | {
"ESOL (logS)": -11.6424722,
"LogP": 0.8415999999999999,
"Molecular Weight": 513.5910000000002,
"QED": 0.2636102945395235
} | C27H35N3O7 | ['[3*]OC', '[1*]C(=O)[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@H](O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N... |
Cc1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)nn1C | {
"ESOL (logS)": -4.753368999999999,
"LogP": 0.8257199999999996,
"Molecular Weight": 316.31700000000006,
"QED": 0.8709005724749153
} | C15H16N4O4 | ['[14*]c1cc(C)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1', ['6', '14']]] |
C=CCNc1nnc(SCc2ccc(C(=O)N(C)C)cc2)s1 | {
"ESOL (logS)": -8.603677000000001,
"LogP": 3.1301000000000014,
"Molecular Weight": 334.47,
"QED": 0.622591694352474
} | C15H18N4OS2 | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])... |
Oc1nc(Cc2cccs2)nc2ccccc12 | {
"ESOL (logS)": -4.374529600000001,
"LogP": 2.987700000000001,
"Molecular Weight": 242.303,
"QED": 0.7510627144325214
} | C13H10N2OS | ['[14*]c1nc(O)c2ccccc2n1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[14*]c1nc(O)c2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1F | {
"ESOL (logS)": -4.569294600000001,
"LogP": 2.562100000000001,
"Molecular Weight": 306.318,
"QED": 0.9269885634515714
} | C14H11FN2O3S | ['[10*]N1C(=O)Nc2ccccc2S1(=O)=O', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[10*]N1C(=O)Nc2ccccc2S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(C)n(CC(C)CNC(=O)NCc2cnc(C)s2)n1 | {
"ESOL (logS)": -7.323216799999999,
"LogP": 2.40036,
"Molecular Weight": 321.45000000000005,
"QED": 0.8579658230159677
} | C15H23N5OS | ['[9*]n1nc(C)cc1C', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=C(NCCSc1ccccc1)c1ccc2nccnc2c1 | {
"ESOL (logS)": -7.113939800000002,
"LogP": 3.1519000000000013,
"Molecular Weight": 309.39400000000006,
"QED": 0.5808849375402184
} | C17H15N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(C)c1 | {
"ESOL (logS)": -6.412381400000003,
"LogP": 3.9118800000000027,
"Molecular Weight": 336.4350000000001,
"QED": 0.9236223687158487
} | C21H24N2O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C', ['10', '16']]] |
CCOCc1sc(Nc2ncccn2)nc1-c1ccccn1 | {
"ESOL (logS)": -7.758369200000001,
"LogP": 3.2752000000000008,
"Molecular Weight": 313.386,
"QED": 0.7526813873008228
} | C15H15N5OS | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[14*]c1ncccn1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
C=Cc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1 | {
"ESOL (logS)": -8.136793800000003,
"LogP": 6.386840000000006,
"Molecular Weight": 352.43300000000005,
"QED": 0.4000750563138885
} | C25H20O2 | ['[16*]c1ccc(C=C)cc1', '[16*]c1c(C)cc2oc(=O)cc([16*])c2c1C', '[16*]c1ccccc1'] | [['[16*]c1ccc(C=C)cc1', '[16*]c1c(C)cc2oc(=O)cc([16*])c2c1C', ['16', '16']], ['[16*]c1c(C)cc2oc(=O)cc([16*])c2c1C', '[16*]c1ccccc1', ['16', '16']]] |
O=C(/C(=C/c1cccnc1)c1nc2ccccc2[nH]1)c1ccccc1 | {
"ESOL (logS)": -7.313582200000002,
"LogP": 4.381400000000003,
"Molecular Weight": 325.37100000000004,
"QED": 0.4472631265367054
} | C21H15N3O | ['[6*]C(=O)C(=[7*])c1nc2ccccc2[nH]1', '[7*]=Cc1cccnc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C(=[7*])c1nc2ccccc2[nH]1', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C(=[7*])c1nc2ccccc2[nH]1', '[7*]=Cc1cccnc1', ['7', '7']]] |
CCCCc1c(COc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O | {
"ESOL (logS)": -9.832605200000003,
"LogP": 3.6965000000000026,
"Molecular Weight": 366.42100000000016,
"QED": 0.5896360845988651
} | C20H22N4O3 | ['[8*]CCCC', '[16*]c1ccc([16*])c(O)c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn[nH]n1', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])c(O)c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccc([16*])cc1', ['1... |
CCOCCCn1cnc2c([nH]c3ccc(F)cc32)c1=O | {
"ESOL (logS)": -6.543127000000001,
"LogP": 2.4435000000000002,
"Molecular Weight": 289.31000000000006,
"QED": 0.7338820016553457
} | C15H16FN3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[8*]', '[9*]n1cnc2c([nH]c3ccc(F)cc32)c1=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[9*]n1cnc2c([nH]c3ccc(F)cc32)c1=O', ['8', '9']]] |
COC(=O)CCCCCCCCCCSc1ncc([N+](=O)[O-])n1C | {
"ESOL (logS)": -13.8000602,
"LogP": 4.104300000000003,
"Molecular Weight": 357.47600000000006,
"QED": 0.1735570470282061
} | C16H27N3O4S | ['[3*]OC', '[1*]C(=O)CCCCCCCCCC[4*]', '[11*]S[11*]', '[14*]c1ncc([N+](=O)[O-])n1C'] | [['[1*]C(=O)CCCCCCCCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCCCCCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncc([N+](=O)[O-])n1C', ['11', '14']]] |
COc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | {
"ESOL (logS)": -9.817897700000003,
"LogP": 5.259310000000005,
"Molecular Weight": 454.6020000000001,
"QED": 0.24348991486474386
} | C21H18N4O2S3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c(=S)sc2c([14*])nc(C)nc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1c(=S)sc2c([14*])nc(C)nc21', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c(=S)sc2c([14*])nc(C)nc21', ['11', ... |
O=c1ccc(-c2ccco2)nn1Cc1ccccc1 | {
"ESOL (logS)": -4.9676006,
"LogP": 2.5516000000000005,
"Molecular Weight": 252.273,
"QED": 0.7193609421277427
} | C15H12N2O2 | ['[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(OC(F)F)c(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)c1 | {
"ESOL (logS)": -7.454227000000001,
"LogP": 1.5554200000000007,
"Molecular Weight": 396.5020000000003,
"QED": 0.793041881566205
} | C21H32F2N3O2+ | ['[16*]c1ccc(C)cc1[16*]', '[3*]OC(F)F', '[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*][NH+]1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=S(=O)(Nc1ccc2c(c1)CCNCC2)c1ccccc1F | {
"ESOL (logS)": -5.1746728,
"LogP": 2.3147,
"Molecular Weight": 320.38899999999995,
"QED": 0.9123199825938089
} | C16H17FN2O2S | ['[12*]S(=O)(=O)c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCNCC2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCNCC2', ['5', '16']]] |
CC(C)C1CC(=O)c2c(n(C)c3ccccc3c2=O)C1 | {
"ESOL (logS)": -3.9038808000000005,
"LogP": 2.9396000000000013,
"Molecular Weight": 269.344,
"QED": 0.7981248911783055
} | C17H19NO2 | ['[8*]C(C)C', '[15*]C1CC(=O)c2c(n(C)c3ccccc3c2=O)C1'] | [['[8*]C(C)C', '[15*]C1CC(=O)c2c(n(C)c3ccccc3c2=O)C1', ['8', '15']]] |
O=C(NCCCO)c1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -6.149183799999999,
"LogP": 1.0435999999999999,
"Molecular Weight": 259.309,
"QED": 0.7617736995237262
} | C14H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(CCN2CCN(C(=O)c3cccc(C)n3)CC2)cc1 | {
"ESOL (logS)": -6.891967400000001,
"LogP": 2.399120000000001,
"Molecular Weight": 339.43900000000014,
"QED": 0.8391154765418148
} | C20H25N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC | {
"ESOL (logS)": -10.762534000000002,
"LogP": 1.548820000000001,
"Molecular Weight": 506.57700000000034,
"QED": 0.48216362133675483
} | C24H30N2O8S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[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', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)... |
COCc1c(-c2ccccc2F)c2cc3c(cc2[nH]c1=O)OCCO3 | {
"ESOL (logS)": -5.894929600000001,
"LogP": 3.251800000000001,
"Molecular Weight": 341.33800000000014,
"QED": 0.7943573925944676
} | C19H16FNO4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1c([16*])c2cc3c(cc2[nH]c1=O)OCCO3', '[16*]c1ccccc1F'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1c([16*])c2cc3c(cc2[nH]c1=O)OCCO3', ['8', '16']], ['[16*]c1c([16*])c2cc3c(cc2[nH]c1=O)OCCO3', '[16*]c1ccccc1F', ['16', '16']]] |
CCCc1cc(C(=O)NCc2nc3ccc(OC)cc3[nH]2)[nH]n1 | {
"ESOL (logS)": -7.132411199999999,
"LogP": 2.1771,
"Molecular Weight": 313.36099999999993,
"QED": 0.6496732147637422
} | C16H19N5O2 | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
COc1ccc(CCC[N+]2(CCCc3ccc(C(=O)NCCCN(C)C)cc3)CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1 | {
"ESOL (logS)": -17.5132372,
"LogP": 3.959100000000002,
"Molecular Weight": 666.2909999999999,
"QED": 0.13278814880282577
} | C35H50ClN8O3+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[5*][N+]1([5*])CCCC([15*])C1', '[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(Cl)c(N)nc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*][N+]1([5*])CCCC([15*])C1', ['4', '5']], ['[4*]CCC[8*]', '[5*][N+]1([5*])CCCC([15*])C1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[... |
COc1ccc(C)cc1NC(=O)N(C)CCOCC1CC1 | {
"ESOL (logS)": -8.3919194,
"LogP": 2.8939200000000014,
"Molecular Weight": 292.379,
"QED": 0.7861782799366356
} | C16H24N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ... |
Cc1cnc(C(=O)OCC(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)cn1 | {
"ESOL (logS)": -17.085912600000007,
"LogP": 6.782720000000007,
"Molecular Weight": 474.6450000000002,
"QED": 0.1902617253066174
} | C30H38N2O3 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCCC(C)(C)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]CCCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCCC[8*]... |
CC(C)n1nccc1NC(=O)NCc1cccc(Cn2ccnc2)c1 | {
"ESOL (logS)": -7.825388,
"LogP": 3.0305000000000017,
"Molecular Weight": 338.415,
"QED": 0.7251322749050993
} | C18H22N6O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['... |
COc1ccccc1NC(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12 | {
"ESOL (logS)": -8.190512,
"LogP": 2.9631000000000007,
"Molecular Weight": 425.44500000000005,
"QED": 0.4607935466430936
} | C20H16FN5O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])n2[nH]c(=O)cc2n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])n2[nH]c(=O)cc2n1', ['11', '14']], ['[14*]c1nc([14*])n2[nH]c(=O)cc2n1', '[16*]c1ccccc1F', ['14', ... |
CCC1CCCCN1C(=O)NCc1ccc(C#N)cc1 | {
"ESOL (logS)": -5.454856200000002,
"LogP": 3.0323800000000016,
"Molecular Weight": 271.36400000000003,
"QED": 0.9182944142675136
} | C16H21N3O | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CCC(C)(C)NC(=O)CN1CCOCC1CC(C)C | {
"ESOL (logS)": -6.976588399999999,
"LogP": 2.038099999999999,
"Molecular Weight": 270.4169999999999,
"QED": 0.8028332313524941
} | C15H30N2O2 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CCN(CC)C(=O)[C@@H](Nc1ccc(C(N)=O)cc1)c1ccccc1 | {
"ESOL (logS)": -8.4760274,
"LogP": 2.807100000000001,
"Molecular Weight": 325.41200000000003,
"QED": 0.8217185079976943
} | C19H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O... |
CC1Cc2ccccc2N1C(=O)c1ccc(N2CCOCC2)nc1 | {
"ESOL (logS)": -4.642103200000001,
"LogP": 2.5096000000000007,
"Molecular Weight": 323.396,
"QED": 0.851801446213771
} | C19H21N3O2 | ['[5*]N1c2ccccc2CC1C', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1 | {
"ESOL (logS)": -8.1741438,
"LogP": 2.436400000000001,
"Molecular Weight": 314.389,
"QED": 0.7873498974707304
} | C17H22N4O2 | ['[8*]CCCC', '[9*]n1cc([14*])nn1', '[8*]CCCN1C(=O)COc2ccccc21'] | [['[8*]CCCN1C(=O)COc2ccccc21', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CCCC', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CC(=O)NC(c1cccc(F)c1)c1nc(-c2cnn(C)c2)cs1 | {
"ESOL (logS)": -6.284571600000001,
"LogP": 2.9082000000000017,
"Molecular Weight": 330.388,
"QED": 0.8000202523273574
} | C16H15FN4OS | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1cccc(F)c1', '[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CCCCc1nc(COc2cc(C(N)=O)ccc2C)no1 | {
"ESOL (logS)": -7.9289446,
"LogP": 2.3985200000000004,
"Molecular Weight": 289.33500000000004,
"QED": 0.8446524914493891
} | C15H19N3O3 | ['[8*]CCCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]CCCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=c1cc[nH]cc1NCc1ccccc1OC(F)F | {
"ESOL (logS)": -6.4914234,
"LogP": 2.588400000000001,
"Molecular Weight": 266.247,
"QED": 0.8741817849849141
} | C13H12F2N2O2 | ['[16*]c1c[nH]ccc1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]ccc1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1 | {
"ESOL (logS)": -9.533440200000001,
"LogP": 1.9404000000000003,
"Molecular Weight": 496.6110000000003,
"QED": 0.58290620315531
} | C21H28N4O6S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1'] | [['[1*]C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ... |
C=CC(=O)Nc1cccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.842085400000002,
"LogP": 4.656600000000002,
"Molecular Weight": 572.3270000000003,
"QED": 0.25988607072417397
} | C23H18Cl2F3N5O5 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1n[nH]cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['... |
CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1[N+](=O)[O-])B(O)O | {
"ESOL (logS)": -10.488356200000002,
"LogP": 1.9989,
"Molecular Weight": 427.26600000000013,
"QED": 0.25963562714440663
} | C21H26BN3O6 | ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
Cc1cc(NC(=O)c2cnn(CC(C)C)c2C2CC2)n(C)n1 | {
"ESOL (logS)": -6.720396400000001,
"LogP": 2.710720000000001,
"Molecular Weight": 301.394,
"QED": 0.9231671347126472
} | C16H23N5O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]CC(C)C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCOC(=O)C1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1 | {
"ESOL (logS)": -6.0324974000000005,
"LogP": 2.31468,
"Molecular Weight": 339.3950000000001,
"QED": 0.8012353067582185
} | C19H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C#N)c2ccccc21', ['8', '9']]] |
CN(CC1CCCCN1C(=O)OC(C)(C)C)c1cc(C#N)ccn1 | {
"ESOL (logS)": -5.781498800000001,
"LogP": 3.1790800000000017,
"Molecular Weight": 330.4320000000001,
"QED": 0.8511228048607455
} | C18H26N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1cc(C#N)ccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
S=c1nc(N/N=C/c2cccs2)c2cn[nH]c2[nH]1 | {
"ESOL (logS)": -4.768853699999999,
"LogP": 2.522989999999999,
"Molecular Weight": 276.35,
"QED": 0.389859887239077
} | C10H8N6S2 | ['S=c1nc(N/N=C/c2cccs2)c2cn[nH]c2[nH]1'] | [] |
Cc1cccc(OC(C)C(=O)NCc2cscn2)c1 | {
"ESOL (logS)": -6.5206268000000005,
"LogP": 2.5352200000000007,
"Molecular Weight": 276.361,
"QED": 0.9126999676342639
} | C14H16N2O2S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
COc1cc(NC(=O)C2CCCC2)ccc1NS(C)(=O)=O | {
"ESOL (logS)": -6.4639262,
"LogP": 2.1954000000000002,
"Molecular Weight": 312.391,
"QED": 0.8726305125549154
} | C14H20N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1 | {
"ESOL (logS)": -7.778171600000002,
"LogP": 3.673720000000002,
"Molecular Weight": 395.44000000000005,
"QED": 0.5571231771513564
} | C20H17N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Oc1ccc(CCNc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1 | {
"ESOL (logS)": -9.436994000000002,
"LogP": 2.740800000000001,
"Molecular Weight": 452.9500000000003,
"QED": 0.3048215361155015
} | C22H25ClN8O | ['[16*]c1ccc(O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nc([14*])nc(N/N=C/c2ccc(Cl)cc2)n1', '[5*]N1CCNCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N/N=C/c2ccc(Cl)cc2)n1', ['5', '14']], ['[5*]N1CCNCC1', '[14*]c1nc([14*])nc(N/N=C/c2ccc(Cl)cc2)n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1 | {
"ESOL (logS)": -4.325826599999999,
"LogP": 1.6702999999999995,
"Molecular Weight": 270.24800000000005,
"QED": 0.7304922861360617
} | C13H10N4O3 | ['[3*]OC', '[16*]c1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1'] | [['[3*]OC', '[16*]c1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1', ['3', '16']]] |
CCC(C)c1ccccc1OCC(=O)N1CC2CC(O)C(O)CC2C1 | {
"ESOL (logS)": -6.664754,
"LogP": 2.1690999999999994,
"Molecular Weight": 347.45500000000004,
"QED": 0.8563931466342537
} | C20H29NO4 | ['[8*]C(C)CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC2CC(O)C(O)CC2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC2CC(O)C(O)CC2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)C1(c2ccc(N(C)C)cc2OC)CCCN(C(=O)Oc2ccccc2[N+](=O)[O-])CCc2c1[nH]c1ccccc21 | {
"ESOL (logS)": -10.754872000000006,
"LogP": 5.447100000000006,
"Molecular Weight": 586.6450000000003,
"QED": 0.17961906642062825
} | C32H34N4O7 | ['[3*]OC', '[1*]C(=O)C1(c2ccc([16*])cc2[16*])CCCN([5*])CCc2c1[nH]c1ccccc21', '[5*]N(C)C', '[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C1(c2ccc([16*])cc2[16*])CCCN([5*])CCc2c1[nH]c1ccccc21', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1(c2ccc([16*])cc2[16*])CCCN([5*])CCc2c1[nH]c1ccccc21', ['1', '5']], ['[3*]OC', '[1*]C(=O)C1(c2ccc([16*])cc2[16*])CCCN([5*])CCc2c1[nH]c1ccccc21', ['3', '16']... |
COc1ccc(C(C)c2nc(C(C)(C)NC(C)=O)no2)cc1 | {
"ESOL (logS)": -6.6636004,
"LogP": 2.6012000000000004,
"Molecular Weight": 303.36199999999997,
"QED": 0.918353107097617
} | C16H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=CCn1c(=S)n(C2OC(COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c2nc(N)nc(O)c21 | {
"ESOL (logS)": -7.428013100000001,
"LogP": 0.7599899999999997,
"Molecular Weight": 481.4870000000003,
"QED": 0.24658937668777595
} | C19H23N5O8S | ['[8*]CC=C', '[9*]n1c(=S)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H]([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC([13*])[C@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*]C1OC([13*])[C@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[8*]CC=C',... |
COc1ccc(N2CCN(Cc3coc(-c4ccc(Cl)cc4Cl)n3)CC2)cc1 | {
"ESOL (logS)": -8.940504800000003,
"LogP": 4.979200000000005,
"Molecular Weight": 418.3240000000001,
"QED": 0.5848349685064189
} | C21H21Cl2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CN(C)C(=O)N1CCCC(C(=O)NCc2cccs2)C1 | {
"ESOL (logS)": -4.7350066,
"LogP": 1.7578999999999998,
"Molecular Weight": 295.408,
"QED": 0.9235523211195585
} | C14H21N3O2S | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)c1ccco1 | {
"ESOL (logS)": -9.352324600000003,
"LogP": 3.8664200000000024,
"Molecular Weight": 380.4000000000001,
"QED": 0.649476227821045
} | C21H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc... |
C=C(C)Cn1c(C2CC(=O)N(c3ccccc3)C2)nc2ccccc21 | {
"ESOL (logS)": -7.2605248000000016,
"LogP": 4.132900000000003,
"Molecular Weight": 331.41900000000004,
"QED": 0.6741781856457838
} | C21H21N3O | ['[8*]CC(=C)C', '[9*]n1c([14*])nc2ccccc21', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[8*]CC(=C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']], ['[9*]n1c([14*])nc2ccccc21', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
CC(c1ccccc1OCCCN1CCCC1)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -16.786826800000004,
"LogP": 7.392200000000007,
"Molecular Weight": 603.1840000000001,
"QED": 0.12489199136147283
} | C34H35ClN2O4S | ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C([6*]... |
COc1ccccc1CNC(=O)c1nc(-c2cccs2)no1 | {
"ESOL (logS)": -6.757315800000001,
"LogP": 2.736700000000001,
"Molecular Weight": 315.354,
"QED": 0.7830944980277063
} | C15H13N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1nc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N | {
"ESOL (logS)": -6.2402586000000015,
"LogP": 3.929700000000002,
"Molecular Weight": 338.7980000000001,
"QED": 0.7577089129692534
} | C18H15ClN4O | ['[14*]c1ccc(C#N)c(C)n1', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1cc2cc(Cl)ccc2[nH]c1=O'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)c(C)n1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1cc2cc(Cl)ccc2[nH]c1=O', ['8', '16']]] |
O=C(CCSc1ncnc2nc[nH]c12)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.315609199999999,
"LogP": 2.2906000000000004,
"Molecular Weight": 331.37600000000003,
"QED": 0.5347388131942783
} | C15H14FN5OS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncnc2nc[nH]c12', ['11', '14']]] |
O=C(CNc1ccccc1F)Nc1ccc(F)c(F)c1F | {
"ESOL (logS)": -6.4600498,
"LogP": 3.2936000000000014,
"Molecular Weight": 298.239,
"QED": 0.6715208214141621
} | C14H10F4N2O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']]] |
CC(C)=CCOc1ccc(C(=O)O)cc1O | {
"ESOL (logS)": -5.38219,
"LogP": 2.4354,
"Molecular Weight": 222.23999999999998,
"QED": 0.7676473889665382
} | C12H14O4 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
Cc1nnc(C(C)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)o1 | {
"ESOL (logS)": -5.266615400000001,
"LogP": 2.3783200000000004,
"Molecular Weight": 339.3990000000001,
"QED": 0.79251879165163
} | C18H21N5O2 | ['[14*]c1nnc(C)o1', '[4*]C([8*])C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nnc(C)o1', ['8', '14']]] |
Cc1ccc(C(C)NC(=O)Nc2ccccn2)cc1F | {
"ESOL (logS)": -5.639974800000001,
"LogP": 3.4118200000000014,
"Molecular Weight": 273.31100000000004,
"QED": 0.8999981675262922
} | C15H16FN3O | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[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*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
Cc1noc(C)c1COC(=O)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -5.5918306,
"LogP": 2.22914,
"Molecular Weight": 298.302,
"QED": 0.6867870879673159
} | C15H14N4O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cc(Cc2c(-c3cccc4ccccc34)[nH]c3ccccc23)cc(OC)c1OC | {
"ESOL (logS)": -10.802735400000003,
"LogP": 6.604700000000006,
"Molecular Weight": 423.5120000000002,
"QED": 0.3343594599238835
} | C28H25NO3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1cccc2ccccc12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']], ['[14*... |
Br.C[C@@H]1C[C@H]2NCc3ccccc3[C@@H]2c2cc(O)c(O)cc21 | {
"ESOL (logS)": -4.075613400000002,
"LogP": 3.7866000000000035,
"Molecular Weight": 362.2670000000001,
"QED": 0.6253914506728697
} | C18H20BrNO2 | ['Br', 'C[C@@H]1C[C@H]2NCc3ccccc3[C@@H]2c2cc(O)c(O)cc21'] | [] |
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