smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCNC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | {
"ESOL (logS)": -11.004804000000004,
"LogP": 1.8223999999999996,
"Molecular Weight": 613.6600000000004,
"QED": 0.14380125543021435
} | C32H39NO11 | ['[4*]CCCCC', '[5*]N[5*]', '[13*]C1CC([15*])C(O)C(C)O1', '[3*]OC1CC([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[6*]C(=O)CO', '[3*]OC'] | [['[3*]OC1CC([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*]C1CC([15*])C(O)C(C)O1', ['3', '13']], ['[3*]OC', '[3*]OC1CC([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1CC([15*])C(O)C(C)O1', ['5', '15']], ['[6*]C(=O)CO', '[3... |
O=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1 | {
"ESOL (logS)": -10.859072000000001,
"LogP": 3.421100000000001,
"Molecular Weight": 472.5450000000002,
"QED": 0.20822346481090467
} | C27H28N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)ccc12'] | [['[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[... |
Cc1ccc(C(=O)Nc2cc(N(C)C)c(N)cc2Cl)cc1 | {
"ESOL (logS)": -5.849336200000001,
"LogP": 3.5489200000000016,
"Molecular Weight": 303.793,
"QED": 0.8525855182643575
} | C16H18ClN3O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1N', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1N', ['5', '16']], ['[5*]N(C)C', '[16*]c1cc([16*])c(Cl)cc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C | {
"ESOL (logS)": -4.200443800000002,
"LogP": 3.3607200000000024,
"Molecular Weight": 306.321,
"QED": 0.585268646162021
} | C18H14N2O3 | ['[16*]c1c(C)oc2cc(O)ccc2c1=O', '[14*]c1nc2ccccc2n1C'] | [['[14*]c1nc2ccccc2n1C', '[16*]c1c(C)oc2cc(O)ccc2c1=O', ['14', '16']]] |
CC(NC(=O)c1cc(C(N)=O)cs1)c1ccc(F)cc1F | {
"ESOL (logS)": -6.0422210000000005,
"LogP": 2.616200000000001,
"Molecular Weight": 310.325,
"QED": 0.9108877380897363
} | C14H12F2N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CS(=O)(=O)c1ccc(Br)cc1Cl | {
"ESOL (logS)": -3.697971400000001,
"LogP": 2.506000000000001,
"Molecular Weight": 269.547,
"QED": 0.7848905400920166
} | C7H6BrClO2S | ['CS(=O)(=O)c1ccc(Br)cc1Cl'] | [] |
Fc1ccccc1-n1cc(NCc2cnn(-c3ccccc3)n2)cn1 | {
"ESOL (logS)": -7.169665600000001,
"LogP": 3.204200000000001,
"Molecular Weight": 334.358,
"QED": 0.6087493334023539
} | C18H15FN6 | ['[16*]c1ccccc1F', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[9*]n1ncc([14*])n1', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(O)[C@H]1CN[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -1.6986338,
"LogP": -1.3655,
"Molecular Weight": 306.274,
"QED": 0.49661111203568215
} | C14H14N2O6 | ['[6*]C(=O)O', '[13*][C@H]1NC[C@H]([15*])[C@H](O)[C@@H]1O', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[6*]C(=O)O', '[13*][C@H]1NC[C@H]([15*])[C@H](O)[C@@H]1O', ['6', '15']], ['[10*]N1C(=O)c2ccccc2C1=O', '[13*][C@H]1NC[C@H]([15*])[C@H](O)[C@@H]1O', ['10', '13']]] |
CCCNc1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl | {
"ESOL (logS)": -6.808868000000002,
"LogP": 1.3202,
"Molecular Weight": 563.4100000000003,
"QED": 0.22543738256021187
} | C23H29Cl2FN4O7 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([15*])[C@@H]3C[C@@H]1C2', '[5*]N(C)C', 'Cl', 'Cl'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([15*])[C@@H]3C[C@@H]1C2', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([15*])[C@@H]3C[C@@H]1C2', ['5', '15']]] |
Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)cc1 | {
"ESOL (logS)": -6.2946222,
"LogP": 1.6675199999999997,
"Molecular Weight": 317.433,
"QED": 0.8986038226922547
} | C18H27N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCNCC1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCc1ccc(OCCCC(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 | {
"ESOL (logS)": -9.751665200000001,
"LogP": 4.428420000000004,
"Molecular Weight": 366.41300000000007,
"QED": 0.2678330594004775
} | C22H22O5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(C)CC.[I-] | {
"ESOL (logS)": -17.534380000000002,
"LogP": 2.049400000000002,
"Molecular Weight": 518.5900000000001,
"QED": 0.15833583493644113
} | C21H47IN2O2S | ['[12*]S(=O)(=O)CCCCCCCCCCCCCC', '[5*]N([5*])C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CC', '[I-]'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCCCCCCCCCCCCC', ['5', '12']]] |
CC(C)N(C)C(=O)NC1CCN(CCCc2ccccc2)C1=O | {
"ESOL (logS)": -7.480121599999999,
"LogP": 2.2699,
"Molecular Weight": 317.433,
"QED": 0.8748816411993469
} | C18H27N3O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]CCC[8*]', '[10*]N1CCC([15*])C1=O', ['8', '10']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+] | {
"ESOL (logS)": -3.9367264000000004,
"LogP": -6.4304999999999986,
"Molecular Weight": 465.797,
"QED": 0.2906426921696802
} | C20H18ClNNa2O7 | ['[4*][C@@H](C)C[8*]', '[13*]C1([13*])Oc2ccc([16*])cc2O1', '[6*]C(=O)[O-]', '[6*]C(=O)[O-]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cccc(Cl)c1', '[Na+]', '[Na+]'] | [['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)[O-]', '[13*]C1([13*])Oc2ccc([16*])cc2O1', ['6', '13']], ['[6*]C(=O)[O-]', '[13*]C1([13*])Oc2ccc([16*])cc2O1', ['6', '13']], ['[4*][C@@H](C)C[8*]', '[13*]C1([13*])Oc2ccc([16*])cc2O1', ['8', '16']], ['[4*]C[C@@H... |
COC(=O)CCCS(=O)(=O)N1CCC(OC)CC1 | {
"ESOL (logS)": -5.9215456,
"LogP": 0.3802000000000003,
"Molecular Weight": 279.35800000000006,
"QED": 0.6572352213151925
} | C11H21NO5S | ['[3*]OC', '[1*]C(=O)CCCS([12*])(=O)=O', '[5*]N1CCC([15*])CC1', '[3*]OC'] | [['[1*]C(=O)CCCS([12*])(=O)=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N1CCC([15*])CC1', '[1*]C(=O)CCCS([12*])(=O)=O', ['5', '12']]] |
C/C1=C\[C@@H]2[C@H](C[C@@H](O)[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C | {
"ESOL (logS)": -5.694834600000004,
"LogP": 3.3088000000000024,
"Molecular Weight": 454.5630000000002,
"QED": 0.5258077907702652
} | C27H34O6 | ['[15*][C@@H]1[C@@H]2[C@H]3O[C@]3(C)[C@H](O)C[C@H]3[C@@H](/C=C(\\C)C(=O)[C@@]2(O)C[C@@H]1C)C3(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@H]3O[C@]3(C)[C@H](O)C[C@H]3[C@@H](/C=C(\\C)C(=O)[C@@]2(O)C[C@@H]1C)C3(C)C', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C[C@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1 | {
"ESOL (logS)": -10.159898400000003,
"LogP": 4.712000000000004,
"Molecular Weight": 554.7320000000003,
"QED": 0.5371644247719708
} | C31H46N4O5 | ['[10*]N1C[C@@H](C)[C@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[8*][C@H](C)CO', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N(C)C', '[10*]N1C[C@@H](C)[C@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13... |
O=C(O)CCCNC(=O)c1cc2n(n1)CCN(CC1CCNCC1)C2=O | {
"ESOL (logS)": -6.637044600000001,
"LogP": -0.06689999999999907,
"Molecular Weight": 363.4180000000002,
"QED": 0.584231559243776
} | C17H25N5O4 | ['[4*]CCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCn2nc([14*])cc2C1=O', '[8*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCn2nc([14*])cc2C1=O', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCn2nc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COC(=O)CCCCNC(=O)[C@@H](N)Cc1ccccc1 | {
"ESOL (logS)": -7.7297994,
"LogP": 1.0159,
"Molecular Weight": 278.35200000000003,
"QED": 0.5491963156459502
} | C15H22N2O3 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)c1ccc(NC(=O)c2nnn(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -5.2312846,
"LogP": 1.3181,
"Molecular Weight": 343.36800000000005,
"QED": 0.7654348331875814
} | C15H13N5O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])n1', ['6', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC1(C)CC(C)(C)c2cc(NC(=O)/C=C/c3ccc(N)cc3)ccc2S1 | {
"ESOL (logS)": -7.450287000000004,
"LogP": 5.472700000000005,
"Molecular Weight": 366.5300000000001,
"QED": 0.5590482486786581
} | C22H26N2OS | ['[16*]c1ccc2c(c1)C(C)(C)CC(C)(C)S2', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(N)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(C)(C)CC(C)(C)S2', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(N)cc1', ['7', '7']]] |
Cl.O=C(c1cn(C23CC4CC(CC(C4)C2)C3)nn1)N1CCNCC1 | {
"ESOL (logS)": -4.158146400000001,
"LogP": 1.6705999999999996,
"Molecular Weight": 351.8820000000001,
"QED": 0.8800071655899587
} | C17H26ClN5O | ['Cl', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[15*]C12CC3CC(CC(C3)C1)C2', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[15*]C12CC3CC(CC(C3)C1)C2', ['9', '15']]] |
CS(=O)(=O)N1CCCC1C(=O)NCCc1cn2ccccc2n1 | {
"ESOL (logS)": -5.492495400000001,
"LogP": 0.41700000000000026,
"Molecular Weight": 336.41700000000003,
"QED": 0.8574562567937604
} | C15H20N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
CSC1OC(C(NC(=O)[C@H]2CCCNC2)C(C)Cl)C(O)C(O)C1O | {
"ESOL (logS)": -4.661323000000001,
"LogP": -0.7312999999999985,
"Molecular Weight": 382.91,
"QED": 0.3984764340856751
} | C15H27ClN2O5S | ['[11*]SC', '[13*]C1OC([13*])C(O)C(O)C1O', '[4*]C([8*])C(C)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)Cl', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCCNC1', ['6', '15']], ['[4*]C([8*])C(C)Cl', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[11*]SC', '[13*]C1OC([13*])C(O)C(O)C1O', ['11', '13']]] |
Cc1ccc2[nH]cc(-c3ncccc3C(=O)N3CCCC3)c2c1 | {
"ESOL (logS)": -5.393183800000002,
"LogP": 3.774320000000002,
"Molecular Weight": 305.3810000000001,
"QED": 0.7831295476386241
} | C19H19N3O | ['[16*]c1c[nH]c2ccc(C)cc12', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1c[nH]c2ccc(C)cc12', ['14', '16']]] |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -62.493190999999996,
"LogP": 4.516899999999986,
"Molecular Weight": 1794.1200000000008,
"QED": 0.023794928525352848
} | C90H132N14O24 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']]... |
CC1CCC(NC(=O)COC(=O)COc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -7.3027442,
"LogP": 2.17518,
"Molecular Weight": 330.38400000000007,
"QED": 0.8076631912181003
} | C18H22N2O4 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[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*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
CC[C@@H]1COCCN1C(=O)Nc1cc(Br)cn(C)c1=O | {
"ESOL (logS)": -4.2521108000000005,
"LogP": 1.7905,
"Molecular Weight": 344.2090000000001,
"QED": 0.8897918895481102
} | C13H18BrN3O3 | ['[8*]CC', '[5*]N1CCOC[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Br)cn(C)c1=O'] | [['[1*]C([1*])=O', '[5*]N1CCOC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)cn(C)c1=O', ['5', '16']], ['[8*]CC', '[5*]N1CCOC[C@H]1[13*]', ['8', '13']]] |
CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2 | {
"ESOL (logS)": -4.504605200000001,
"LogP": 3.3793000000000015,
"Molecular Weight": 332.201,
"QED": 0.8708986109330465
} | C15H14BrN3O | ['[8*]CC', '[15*]C12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2'] | [['[8*]CC', '[15*]C12CCC(=O)C(Br)=C1c1ccc3[nH]nnc3c1C2', ['8', '15']]] |
O=C(NCc1cccnc1)c1ccc(-c2cn[nH]c2)nc1 | {
"ESOL (logS)": -5.2675996,
"LogP": 1.7967,
"Molecular Weight": 279.303,
"QED": 0.762398508783193
} | C15H13N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1ccc([16*])cn1', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1cn[nH]c1', ['14', '16']]] |
CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(F)ccc23)=Nc2ccccc21 | {
"ESOL (logS)": -5.100268000000001,
"LogP": 3.414200000000001,
"Molecular Weight": 337.31000000000006,
"QED": 0.5547583341874569
} | C18H12FN3O3 | ['[1*]C(C)=O', '[3*]O/N=C1/C(c2c(O)[nH]c3cc(F)ccc23)=Nc2ccccc21'] | [['[1*]C(C)=O', '[3*]O/N=C1/C(c2c(O)[nH]c3cc(F)ccc23)=Nc2ccccc21', ['1', '3']]] |
O=C(CNC1CCCCCC1)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -6.946735000000002,
"LogP": 2.7741000000000007,
"Molecular Weight": 331.4600000000002,
"QED": 0.814823138150211
} | C19H29N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
COc1ccc(-c2noc(-c3c[nH]nc3-c3ccccc3)n2)cc1OC | {
"ESOL (logS)": -7.638711400000001,
"LogP": 3.810900000000001,
"Molecular Weight": 348.3620000000001,
"QED": 0.5900856930349806
} | C19H16N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['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', '[14*]c1n[nH]cc1[16*]', ['14', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(CCC1CNc2nc(N)nc(N)c21)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -10.268852600000002,
"LogP": 1.7818000000000007,
"Molecular Weight": 456.50300000000027,
"QED": 0.3066635492136617
} | C22H28N6O5 | ['[8*]C(C)CCC1CNc2nc(N)nc(N)c21', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)CCC1CNc2nc(N)nc(N)c21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ncsc1CN1CCC2OCCC(C(=O)N3CCCC3)C2C1 | {
"ESOL (logS)": -5.346479600000001,
"LogP": 2.3009200000000005,
"Molecular Weight": 349.50000000000017,
"QED": 0.8399839433838225
} | C18H27N3O2S | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CCC2OCCC([15*])C2C1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2OCCC([15*])C2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2OCCC([15*])C2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
O=C(Nc1ccc(C(=O)N2CCOC3(CCCNC3)C2)cc1)N1Cc2ccncc2C1 | {
"ESOL (logS)": -4.8723632,
"LogP": 2.2238999999999987,
"Molecular Weight": 421.50100000000015,
"QED": 0.776640784120117
} | C23H27N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCOC2(CCCNC2)C1', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC2(CCCNC2)C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cccn2c(CC(=O)N3CCC(C)(O)C(O)C3)cnc12 | {
"ESOL (logS)": -3.072379,
"LogP": 0.5294199999999999,
"Molecular Weight": 303.3620000000001,
"QED": 0.8481501498363878
} | C16H21N3O3 | ['[14*]c1cnc2c(C)cccn12', '[1*]C(=O)C[8*]', '[5*]N1CCC(C)(O)C(O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)(O)C(O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cnc2c(C)cccn12', ['8', '14']]] |
Cc1c(CN2CCN(C(=O)c3ccccc3O)CC2)cc(C#N)n1C | {
"ESOL (logS)": -4.9394922,
"LogP": 1.8688,
"Molecular Weight": 338.4110000000001,
"QED": 0.9272146707119864
} | C19H22N4O2 | ['[16*]c1cc(C#N)n(C)c1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(C#N)n(C)c1C', ['8', '16']]] |
CCCCCCCN(C(=O)Nc1ccccc1OC(F)(F)F)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 | {
"ESOL (logS)": -16.483171800000004,
"LogP": 7.512200000000007,
"Molecular Weight": 552.6590000000002,
"QED": 0.21042771152054776
} | C28H35F3N2O4S | ['[4*]CCCCCCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[15*]C1Cc2ccc([16*])cc2C1', '[11*]S[11*]', '[4*]C(C)(C)C(=O)O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[... |
Cc1cn2c(CN(C)C(=O)Cc3ccn[nH]3)c(C)nc2s1 | {
"ESOL (logS)": -5.5052334,
"LogP": 1.9368399999999997,
"Molecular Weight": 303.391,
"QED": 0.8007152310544201
} | C14H17N5OS | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1ccn[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccn[nH]1', ['8', '14']]] |
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2 | {
"ESOL (logS)": -8.908347400000004,
"LogP": 4.994900000000005,
"Molecular Weight": 411.54200000000026,
"QED": 0.6386735987440754
} | C25H33NO4 | ['[3*]OC', '[7*]=CC(=O)C[C@@H]1c2c(cc3c(c2[16*])OCO3)CCN1C', '[7*]=CC1=C(C)CCCC1(C)C'] | [['[3*]OC', '[7*]=CC(=O)C[C@@H]1c2c(cc3c(c2[16*])OCO3)CCN1C', ['3', '16']], ['[7*]=CC(=O)C[C@@H]1c2c(cc3c(c2[16*])OCO3)CCN1C', '[7*]=CC1=C(C)CCCC1(C)C', ['7', '7']]] |
Cc1ccc2ncnc(NCCCCCCC(=O)NO)c2c1 | {
"ESOL (logS)": -8.8745362,
"LogP": 2.80602,
"Molecular Weight": 302.37799999999993,
"QED": 0.396356795422722
} | C16H22N4O2 | ['[14*]c1ncnc2ccc(C)cc12', '[5*]N[5*]', '[4*]CCCCCCC(=O)NO'] | [['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc(C)cc12', ['5', '14']]] |
N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)C4CCC4)CC3)n2c1 | {
"ESOL (logS)": -9.923992600000005,
"LogP": 5.637680000000007,
"Molecular Weight": 510.04100000000045,
"QED": 0.3491327655169364
} | C30H28ClN5O | ['[16*]c1ccccc1C#N', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[16*]c1ccccc1C#N', '[14*]c1nc2ccc([... |
Cc1nn(C)cc1NC(=O)CC1CCN(C(=O)Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.0068194,
"LogP": 2.5384200000000003,
"Molecular Weight": 354.45400000000006,
"QED": 0.8971639706394909
} | C20H26N4O2 | ['[16*]c1cn(C)nc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn(C)nc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCOc1ncccc1NC(=O)c1ccc(N(C)C)cc1 | {
"ESOL (logS)": -8.1071256,
"LogP": 2.4251000000000005,
"Molecular Weight": 315.37300000000005,
"QED": 0.7950955693858502
} | C17H21N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
Cc1ccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)cc1 | {
"ESOL (logS)": -6.277082600000002,
"LogP": 2.7148200000000013,
"Molecular Weight": 348.83000000000015,
"QED": 0.8608901559611789
} | C18H21ClN2O3 | ['[16*]c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])o1', '[8*]CCl'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])o1', ['8', '14']], ['[8*]CCl', '[14*]c1cc(=O)c(O)c([14*])o1', ['8', '14']]] |
Cc1cc(C)n(-c2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)n1 | {
"ESOL (logS)": -6.469411400000002,
"LogP": 3.2202800000000007,
"Molecular Weight": 360.4250000000001,
"QED": 0.60125639444757
} | C19H20N8 | ['[9*]n1nc(C)cc1C', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[9*]n1nc(C)cc1C'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1nc([14*])nc([14*])n1', ['9', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1nc([14*])nc([14*])n1', ['9', '14']]] |
CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1 | {
"ESOL (logS)": -20.0601094,
"LogP": 8.853300000000004,
"Molecular Weight": 645.8920000000002,
"QED": 0.11522638585861578
} | C41H51N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[8*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ... |
CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3 | {
"ESOL (logS)": -5.944481400000001,
"LogP": 2.5318000000000005,
"Molecular Weight": 324.42700000000013,
"QED": 0.6909871089422366
} | C14H16N2O3S2 | ['[8*]CC', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC3', '[11*]S[11*]', '[4*]C(C)C(=O)O'] | [['[4*]C(C)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC3', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC3', ['11', '14']]] |
c1ccc2c(c1)[nH]c1c(N3CCOCC3)nccc12 | {
"ESOL (logS)": -3.4946919999999997,
"LogP": 2.5527000000000006,
"Molecular Weight": 253.30499999999992,
"QED": 0.7243051694853944
} | C15H15N3O | ['[14*]c1nccc2c1[nH]c1ccccc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nccc2c1[nH]c1ccccc12', ['5', '14']]] |
COc1c(Cl)cccc1NC(=O)Nc1cccnc1 | {
"ESOL (logS)": -5.5859962,
"LogP": 3.387600000000001,
"Molecular Weight": 277.711,
"QED": 0.9037992022449797
} | C13H12ClN3O2 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
Nc1nc(O)c(Cl)c(-c2ccc3ccccc3n2)n1 | {
"ESOL (logS)": -3.467498999999999,
"LogP": 2.633,
"Molecular Weight": 272.695,
"QED": 0.7111980577908674
} | C13H9ClN4O | ['[14*]c1nc(N)nc(O)c1Cl', '[14*]c1ccc2ccccc2n1'] | [['[14*]c1nc(N)nc(O)c1Cl', '[14*]c1ccc2ccccc2n1', ['14', '14']]] |
NC(=O)c1cccc(C(=O)Nc2ccc(-c3nc(C4CC4)n[nH]3)cc2)c1 | {
"ESOL (logS)": -6.932932600000001,
"LogP": 2.7003000000000004,
"Molecular Weight": 347.37800000000004,
"QED": 0.6581278924038684
} | C19H17N5O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', ... |
CCOc1ccc(C(=O)Nc2ccc(-n3ccc(C)n3)cc2)cc1 | {
"ESOL (logS)": -7.616539600000002,
"LogP": 3.8317200000000025,
"Molecular Weight": 321.38,
"QED": 0.7767490284115096
} | C19H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccc(C)n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1nn(C)c(CC)c1CN1CCNC(=O)CC1c1ccccc1 | {
"ESOL (logS)": -6.964023200000001,
"LogP": 2.6081000000000003,
"Molecular Weight": 340.471,
"QED": 0.9101550284182023
} | C20H28N4O | ['[8*]CC', '[14*]c1nn(C)c([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCNC(=O)CC1[13*]', ['4', '5']], ['[8*]CC', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '16']], ['[5*]N1CCNC(=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O | {
"ESOL (logS)": -6.8700682,
"LogP": 0.5911,
"Molecular Weight": 453.49600000000015,
"QED": 0.6597138354401968
} | C19H24FN5O5S | ['[14*]c1nc2n(c(=O)c1O)CCC[C@H]2N(C)S(=O)(=O)N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2n(c(=O)c1O)CCC[C@H]2N(C)S(=O)(=O)N(C)C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(c1ccc(Cl)nc1)N1CCN(C/C=C/c2ccccc2)CC1 | {
"ESOL (logS)": -6.741326400000002,
"LogP": 3.2062000000000017,
"Molecular Weight": 341.8420000000001,
"QED": 0.8011893663383939
} | C19H20ClN3O | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', ['6', '16']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCOc1ccccc1OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -9.310742000000001,
"LogP": 1.4704,
"Molecular Weight": 378.45000000000005,
"QED": 0.6869629627076734
} | C18H22N2O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '... |
Cc1ccc(C(=O)NCCNC(=O)c2cc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -6.8633116,
"LogP": 2.63612,
"Molecular Weight": 321.38000000000005,
"QED": 0.6320629801033164
} | C19H19N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(NCc1ccc(-n2cncn2)nc1)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -5.4956518,
"LogP": 1.6986999999999999,
"Molecular Weight": 347.3340000000001,
"QED": 0.5637101394280627
} | C18H13N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -10.387687800000005,
"LogP": 6.688400000000008,
"Molecular Weight": 488.70900000000034,
"QED": 0.37484211944817314
} | C30H48O5 | ['[15*][C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4([15*])CC[C@]32C)[C@]1([15*])C', '[6*]C(=O)O', '[8*]CCC(=O)O', '[8*]C(C)(C)O'] | [['[6*]C(=O)O', '[15*][C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4([15*])CC[C@]32C)[C@]1([15*])C', ['6', '15']], ['[8*]CCC(=O)O', '[15*][C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4([15*])CC[C@]32C)[C@]1([15*])C', ['8', '15']], ['[8*]C(C)(C)O', '[15*][C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4([15*])C... |
CN(CCC#N)C(=O)CSc1ncccc1N | {
"ESOL (logS)": -5.4066548,
"LogP": 1.1279800000000002,
"Molecular Weight": 250.327,
"QED": 0.7918954910551661
} | C11H14N4OS | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1N'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncccc1N', ['11', '14']]] |
COC1=CC(=O)c2nc(-c3ccccn3)ccc2C1=O | {
"ESOL (logS)": -3.9341142000000002,
"LogP": 2.0529,
"Molecular Weight": 266.25600000000003,
"QED": 0.8316636098354693
} | C15H10N2O3 | ['[14*]c1ccc2c(n1)C(=O)C=C(OC)C2=O', '[14*]c1ccccn1'] | [['[14*]c1ccc2c(n1)C(=O)C=C(OC)C2=O', '[14*]c1ccccn1', ['14', '14']]] |
CNC(=O)COc1ccc2ccccc2c1Br | {
"ESOL (logS)": -5.403790600000001,
"LogP": 2.7271,
"Molecular Weight": 294.148,
"QED": 0.9449475324344212
} | C13H12BrNO2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1Br'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1Br', ['3', '16']]] |
Cc1ccc(C(=O)OCn2oc(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -5.1983292,
"LogP": 2.7174200000000006,
"Molecular Weight": 283.283,
"QED": 0.6933187473863532
} | C16H13NO4 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[3*]OC[8*]', '[9*]n1oc(=O)c2ccccc21'] | [['[1*]C([6*])=O', '[3*]OC[8*]', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[3*]OC[8*]', '[9*]n1oc(=O)c2ccccc21', ['8', '9']]] |
CCOc1cc(N)cnc1Nc1ccccc1C#N | {
"ESOL (logS)": -5.601618,
"LogP": 2.6777800000000003,
"Molecular Weight": 254.29300000000003,
"QED": 0.8758475354700894
} | C14H14N4O | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncc(N)cc1[16*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(N)cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']]] |
CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1 | {
"ESOL (logS)": -9.564930800000003,
"LogP": 4.219200000000003,
"Molecular Weight": 487.5540000000002,
"QED": 0.44143053025653767
} | C28H27F2N5O | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F... |
c1coc(CN2CCCn3c(nnc3Cn3cccc3)C2)c1 | {
"ESOL (logS)": -5.587528400000001,
"LogP": 2.1268000000000002,
"Molecular Weight": 297.3620000000001,
"QED": 0.7400364704044511
} | C16H19N5O | ['[14*]c1ccco1', '[4*]C[8*]', '[5*]N1CCCn2c([14*])nnc2C1', '[8*]C[8*]', '[9*]n1cccc1'] | [['[4*]C[8*]', '[5*]N1CCCn2c([14*])nnc2C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccc1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCn2c([14*])nnc2C1', ['8', '14']]] |
CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -12.9378218,
"LogP": 2.2639000000000014,
"Molecular Weight": 556.7040000000002,
"QED": 0.2907910132002765
} | C30H44N4O6 | ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]2CCC[C@@H]2[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](O)C(C)C', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@@H]2CCC[C@@H]2[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C'... |
O=C1c2ccccc2NC(c2ccc(F)cc2F)N1Cc1ccco1 | {
"ESOL (logS)": -6.630474800000002,
"LogP": 4.324500000000003,
"Molecular Weight": 340.32900000000006,
"QED": 0.7720492550986231
} | C19H14F2N2O2 | ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc(F)cc1F', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc(F)cc1F', ['13', '16']]] |
CCn1nc(C)c(C(=O)Nc2cc(Oc3cc(C)cc(C)c3)cc([N+](=O)[O-])c2)c1C | {
"ESOL (logS)": -9.556812000000004,
"LogP": 5.0894800000000044,
"Molecular Weight": 408.45800000000014,
"QED": 0.45232678243021107
} | C22H24N4O4 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C... |
C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -9.228950800000003,
"LogP": 4.992240000000003,
"Molecular Weight": 365.45800000000014,
"QED": 0.6018341418685328
} | C20H19N3O2S | ['[8*]CC=C', '[14*]c1nc([14*])c([16*])c(C)n1', '[14*]c1ccc(C)s1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC=C', '[14*]c1nc([14*])c([16*])c(C)n1', ['8', '16']], ['[14*]c1nc([14*])c([16*])c(C)n1', '[14*]c1ccc(C)s1', ['14', '14']]] |
CCn1c2ccccc2c2nnc(N)c(-c3ccccc3)c21 | {
"ESOL (logS)": -5.205562800000001,
"LogP": 3.853600000000002,
"Molecular Weight": 288.354,
"QED": 0.6091789838768996
} | C18H16N4 | ['[8*]CC', '[9*]n1c2ccccc2c2nnc(N)c([16*])c21', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c2ccccc2c2nnc(N)c([16*])c21', ['8', '9']], ['[9*]n1c2ccccc2c2nnc(N)c([16*])c21', '[16*]c1ccccc1', ['16', '16']]] |
C[C@H](C=O)C1CCC2/C(=C/C=C3CCC4(CC3)OCCO4)CCC[C@@]21C | {
"ESOL (logS)": -7.365687400000003,
"LogP": 5.207700000000005,
"Molecular Weight": 358.5220000000002,
"QED": 0.6499108686513706
} | C23H34O3 | ['[8*][C@H](C)C=O', '[7*]=C1CCC[C@]2(C)C([15*])CCC12', '[7*]=CC=[7*]', '[7*]=C1CCC2(CC1)OCCO2'] | [['[7*]=C1CCC[C@]2(C)C([15*])CCC12', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC2(CC1)OCCO2', ['7', '7']], ['[8*][C@H](C)C=O', '[7*]=C1CCC[C@]2(C)C([15*])CCC12', ['8', '15']]] |
O=C(Nc1ccc(Cl)cc1)c1cncc(Br)c1 | {
"ESOL (logS)": -5.416083200000001,
"LogP": 3.7498000000000014,
"Molecular Weight": 311.56600000000003,
"QED": 0.9175105327480616
} | C12H8BrClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
Cc1cc(C)c(S(=O)(=O)c2ncc[nH]2)c(C)c1 | {
"ESOL (logS)": -3.9736914000000008,
"LogP": 2.1677600000000004,
"Molecular Weight": 250.323,
"QED": 0.8880556943716098
} | C12H14N2O2S | ['Cc1cc(C)c(S(=O)(=O)c2ncc[nH]2)c(C)c1'] | [] |
CCN(C[C@@H]1CC[NH+](Cc2ccc(F)c(F)c2)C1)CC(F)(F)F | {
"ESOL (logS)": -7.659501199999999,
"LogP": 2.2538,
"Molecular Weight": 337.356,
"QED": 0.7826925238823258
} | C16H22F5N2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[4*]CC(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COCc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1 | {
"ESOL (logS)": -8.2919292,
"LogP": 3.679800000000002,
"Molecular Weight": 326.3960000000001,
"QED": 0.850703664717799
} | C19H22N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[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']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])... |
COc1cc(C(=O)N2CCNC(=O)C2)ccc1OC(F)F | {
"ESOL (logS)": -4.878836199999999,
"LogP": 0.8685999999999998,
"Molecular Weight": 300.26099999999997,
"QED": 0.8956631793207136
} | C13H14F2N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cc1nc(C(=O)N2C[C@@H](C)C[C@H]([NH3+])C2)cs1 | {
"ESOL (logS)": -2.1489149999999997,
"LogP": 0.5440200000000002,
"Molecular Weight": 240.35199999999998,
"QED": 0.7787401919276942
} | C11H18N3OS+ | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)C[C@H]([NH3+])C1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)C[C@H]([NH3+])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']]] |
N[C@@H](C(=O)N1CCC[C@H]1C(=O)c1nccs1)C1CCCCC1 | {
"ESOL (logS)": -5.7983372000000015,
"LogP": 2.2244,
"Molecular Weight": 321.4460000000002,
"QED": 0.8628145716028615
} | C16H23N3O2S | ['[1*]C(=O)[C@@H]([8*])N', '[5*]N1CCC[C@H]1[13*]', '[6*]C([6*])=O', '[14*]c1nccs1', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[14*]c1nccs1', ['6', '14']], ['[1*]C(=O)[C@@H]([8*])N', '[15*]C1CCCCC1', ['8', '15']]] |
CC(C)=CCC/C(C)=C/C(=O)NCCCOCCCCOCCCN | {
"ESOL (logS)": -15.591105000000002,
"LogP": 3.3476000000000017,
"Molecular Weight": 354.5350000000002,
"QED": 0.25320325985048914
} | C20H38N2O3 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[4*]CCCN'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7... |
CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C | {
"ESOL (logS)": -9.878272600000003,
"LogP": 4.232820000000003,
"Molecular Weight": 470.5800000000002,
"QED": 0.3153842201083904
} | C21H22N6O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c2ccccc2c2nnc([14*])nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]C(C)C', '[9*]n1c2ccccc2c2nn... |
CC(C)Oc1ccc(C(=O)NCc2ccsc2)cc1 | {
"ESOL (logS)": -7.166451600000001,
"LogP": 3.465300000000002,
"Molecular Weight": 275.373,
"QED": 0.9071063127624588
} | C15H17NO2S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(O)C(=O)O.OC(CNCc1ccccc1)Cn1ccc2ccccc21 | {
"ESOL (logS)": -7.209499,
"LogP": 1.9476000000000007,
"Molecular Weight": 370.40500000000003,
"QED": 0.49360732853334627
} | C20H22N2O5 | ['O=C(O)C(=O)O', '[4*]CC(O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[9*]n1ccc2ccccc21'] | [['[4*]CC(O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1 | {
"ESOL (logS)": -9.046558000000005,
"LogP": 5.010000000000005,
"Molecular Weight": 453.5900000000003,
"QED": 0.5327782490252749
} | C28H31N5O | ['[16*]c1ccc(N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC1c2ccccc2N=C(N2CCCCC2)N1[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC1c2ccccc2N=C(N2CCCCC2)N1[5*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC1c2ccccc2N=C(N2CCCCC2)N1[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(N)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 | {
"ESOL (logS)": -10.047550600000001,
"LogP": 5.2200200000000025,
"Molecular Weight": 484.9900000000001,
"QED": 0.3904153327586635
} | C22H17ClN4O3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1[16*]', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C[NH+]1[C@H]2CCC[C@@H]1CC(NC(=O)NCCSCC(C)(C)O)C2 | {
"ESOL (logS)": -6.111588600000001,
"LogP": 0.38790000000000174,
"Molecular Weight": 330.5180000000001,
"QED": 0.532786166073626
} | C16H32N3O2S+ | ['[15*]C1C[C@H]2CCC[C@@H](C1)[NH+]2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC(C)(C)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(C)(C)O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1C[C@H]2CCC[C@@H](C1)[NH+]2C', ['5', '15']]] |
Cc1cccc(-n2nnc(CO)c2-c2ccccc2)c1C | {
"ESOL (logS)": -5.379293800000001,
"LogP": 3.0434400000000013,
"Molecular Weight": 279.3430000000001,
"QED": 0.80139229529143
} | C17H17N3O | ['[16*]c1cccc(C)c1C', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccccc1'] | [['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(C)c1C', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(NC(=O)NCCOCC(F)(F)F)c1ccccc1Cl | {
"ESOL (logS)": -8.095159,
"LogP": 3.2791000000000015,
"Molecular Weight": 324.73,
"QED": 0.7889946325952132
} | C13H16ClF3N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
COCc1nnc(C(=O)N2CCC(n3nc(C)cc3C)C2)o1 | {
"ESOL (logS)": -4.9345158,
"LogP": 1.1165399999999996,
"Molecular Weight": 305.3380000000001,
"QED": 0.8409611182703083
} | C14H19N5O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CCC([15*])C1', ['9', '15']]] |
Cn1nc(-c2ccccc2)c2c1CC1CN(C(=O)c3ccno3)CC21 | {
"ESOL (logS)": -4.6299598,
"LogP": 2.487000000000001,
"Molecular Weight": 334.379,
"QED": 0.7221586586215178
} | C19H18N4O2 | ['[5*]N1CC2Cc3c(c([14*])nn3C)C2C1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N1CC2Cc3c(c([14*])nn3C)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[5*]N1CC2Cc3c(c([14*])nn3C)C2C1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)nc(-n2nc(C)nc2C)n1 | {
"ESOL (logS)": -2.3234611999999997,
"LogP": 1.2909799999999998,
"Molecular Weight": 203.24900000000002,
"QED": 0.7004226696498288
} | C10H13N5 | ['[14*]c1nc(C)cc(C)n1', '[9*]n1nc(C)nc1C'] | [['[9*]n1nc(C)nc1C', '[14*]c1nc(C)cc(C)n1', ['9', '14']]] |
CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 | {
"ESOL (logS)": -8.7208366,
"LogP": 2.5305799999999996,
"Molecular Weight": 435.5760000000002,
"QED": 0.6896725358030259
} | C24H33N7O | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C#N)ncc1[16*]', '[5*]N[5*]', '[4*]CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)ncc1[16*]', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)ncc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[1... |
Nc1nc(N)c2cc(NCc3ccccc3O)ccc2n1 | {
"ESOL (logS)": -4.4746748,
"LogP": 2.1119000000000003,
"Molecular Weight": 281.319,
"QED": 0.5850061031716656
} | C15H15N5O | ['[16*]c1ccc2nc(N)nc(N)c2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(N)nc(N)c2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
COc1ccc2c(cnn2CCC(=O)NCc2cccc(C)c2)c1 | {
"ESOL (logS)": -7.882741800000001,
"LogP": 3.059820000000002,
"Molecular Weight": 323.396,
"QED": 0.7583446804418293
} | C19H21N3O2 | ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCn1nnnc1-c1cccc(C(=O)Nc2ccc(C#N)cc2)c1 | {
"ESOL (logS)": -5.8766154,
"LogP": 2.4839800000000007,
"Molecular Weight": 318.34000000000003,
"QED": 0.7968441076831366
} | C17H14N6O | ['[8*]CC', '[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1 | {
"ESOL (logS)": -13.760576400000005,
"LogP": 6.317700000000006,
"Molecular Weight": 473.61700000000036,
"QED": 0.3614943801457837
} | C29H35N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CC([8*])[8*]', '[16*]c1ccncc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c... |
COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2ccncc2)cc1OC | {
"ESOL (logS)": -7.995904600000002,
"LogP": 3.826900000000002,
"Molecular Weight": 404.34800000000007,
"QED": 0.6957444851692535
} | C19H15F3N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '... |
COc1ncccc1C(OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.462721200000004,
"LogP": 4.139700000000004,
"Molecular Weight": 415.92100000000016,
"QED": 0.7360031940259274
} | C22H26ClN3O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C([8*])[8*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([1*])=O', '[5*]N1CCCCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[4*]C([8*])[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[4*]C([8*])[8*]', '[... |
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