smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Sc4ccc(Nc5c6ccc(Cl)cc6nc6ccc(OC)cc56)cc4)cc3)c2c1.Cl | {
"ESOL (logS)": -17.58833679999999,
"LogP": 12.473599999999983,
"Molecular Weight": 736.1240000000001,
"QED": 0.15059068266504225
} | C40H29Cl3N4O2S | ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[1... |
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C | {
"ESOL (logS)": -30.459217399999982,
"LogP": 0.05173999999998369,
"Molecular Weight": 1043.325999999999,
"QED": 0.02428884299188431
} | C50H86N14O10 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[... | [['[1*]C(C)=O', '[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*])CCC(=O)O', '[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*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]'... |
O=C(NCc1ccc(N2CCCC2=O)cc1)NC1CCCCC1 | {
"ESOL (logS)": -6.347124400000002,
"LogP": 2.9453000000000014,
"Molecular Weight": 315.4170000000002,
"QED": 0.8971525647647881
} | C18H25N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCOC(=O)/C=C/c1cccc2c1B(O)OC2 | {
"ESOL (logS)": -3.4714507999999995,
"LogP": 0.48059999999999997,
"Molecular Weight": 232.04399999999998,
"QED": 0.4675028160141749
} | C12H13BO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc2c1B(O)OC2'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc2c1B(O)OC2', ['7', '7']]] |
Cc1ccccc1C1(CNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1 | {
"ESOL (logS)": -7.762389200000003,
"LogP": 3.560240000000003,
"Molecular Weight": 372.4900000000002,
"QED": 0.8425610125988554
} | C20H24N2O3S | ['[16*]c1ccccc1C', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1C', ['15', '16']]] |
Cc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 | {
"ESOL (logS)": -8.247800800000002,
"LogP": 3.2247200000000014,
"Molecular Weight": 397.45600000000024,
"QED": 0.639184467206618
} | C20H19N3O4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
COc1ccc(C(=O)NCCO)cc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -6.313882400000001,
"LogP": 0.5918999999999999,
"Molecular Weight": 342.4170000000002,
"QED": 0.7888250782170632
} | C15H22N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']]] |
CC(C)(C)Oc1cncc(OC2CC2)c1Br | {
"ESOL (logS)": -5.880685800000001,
"LogP": 3.5626000000000024,
"Molecular Weight": 286.169,
"QED": 0.8509615282853422
} | C12H16BrNO2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[16*]c1cncc([16*])c1Br', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1Br', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1Br', ['3', '16']]] |
Nc1cc2c(cn1)[nH]c1c(NC(=O)c3ccccc3)cccc12 | {
"ESOL (logS)": -5.035367400000002,
"LogP": 3.550600000000002,
"Molecular Weight": 302.33700000000005,
"QED": 0.5291989805143132
} | C18H14N4O | ['[16*]c1cccc2c1[nH]c1cnc(N)cc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1[nH]c1cnc(N)cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN(C)CCCN1C(=O)C(CCCN2CCC(c3ccccc3)CC2)C(=O)c2ccccc21.Cl | {
"ESOL (logS)": -12.302522800000002,
"LogP": 4.865400000000005,
"Molecular Weight": 484.0840000000001,
"QED": 0.477339955858603
} | C28H38ClN3O2 | ['[5*]N(C)C', '[4*]CCCN1C(=O)C([15*])C(=O)c2ccccc21', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', 'Cl'] | [['[4*]CCCN1C(=O)C([15*])C(=O)c2ccccc21', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[4*]CCCN1C(=O)C([15*])C(=O)c2ccccc21', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccsc1C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1 | {
"ESOL (logS)": -6.553256400000002,
"LogP": 4.180920000000003,
"Molecular Weight": 342.46400000000017,
"QED": 0.9094634863546154
} | C19H22N2O2S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccncc1F | {
"ESOL (logS)": -6.0719414,
"LogP": 3.6833000000000027,
"Molecular Weight": 304.75199999999995,
"QED": 0.939532681711759
} | C16H14ClFN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
C/C(=N\NC(=O)CC#N)c1cc2c(ccc3ccccc32)oc1=O | {
"ESOL (logS)": -5.344834400000001,
"LogP": 2.7000800000000007,
"Molecular Weight": 319.3200000000001,
"QED": 0.3473253168132696
} | C18H13N3O3 | ['C/C(=N\\NC(=O)CC#N)c1cc2c(ccc3ccccc32)oc1=O'] | [] |
CC(c1cccc(O)c1)N(C)Cc1cnc(C2CC2)s1 | {
"ESOL (logS)": -7.467212200000001,
"LogP": 3.919100000000003,
"Molecular Weight": 288.41599999999994,
"QED": 0.9056308401724789
} | C16H20N2OS | ['[4*]C([8*])C', '[16*]c1cccc(O)c1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccc(O)c1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CCCc1noc(NC(C)C)n1 | {
"ESOL (logS)": -4.6799256,
"LogP": 1.8423999999999998,
"Molecular Weight": 169.22799999999998,
"QED": 0.7468027241487392
} | C8H15N3O | ['[8*]CCC', '[14*]c1noc([14*])n1', '[5*]N[5*]', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cn1c(COc2ccc(Cl)cc2)nc2c(N)cccc21 | {
"ESOL (logS)": -5.648427000000001,
"LogP": 3.387900000000001,
"Molecular Weight": 287.75,
"QED": 0.7513738735300798
} | C15H14ClN3O | ['[14*]c1nc2c(N)cccc2n1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc2c(N)cccc2n1C', ['8', '14']]] |
CCCn1c(C)nnc1SC(C)C(=O)Nc1c(C)cccc1C | {
"ESOL (logS)": -8.296908400000003,
"LogP": 3.7326600000000028,
"Molecular Weight": 332.47300000000007,
"QED": 0.8188717858346088
} | C17H24N4OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Clc1ccc(-c2nc3ccc(-c4ncon4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1 | {
"ESOL (logS)": -7.601586000000003,
"LogP": 3.9654000000000034,
"Molecular Weight": 467.3200000000003,
"QED": 0.39525282196323414
} | C21H16Cl2N8O | ['[16*]c1ccc(Cl)cc1Cl', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[14*]c1ncon1', '[4*]C[8*]', '[5*]N1CCn2ncnc2C1'] | [['[4*]C[8*]', '[5*]N1CCn2ncnc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']], ['[14*]c1ncon1', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['14', '16']]] |
COc1ccc(Cc2cccnc2-c2cccnc2)c(OC)c1 | {
"ESOL (logS)": -7.538971000000002,
"LogP": 3.7516000000000025,
"Molecular Weight": 306.36500000000007,
"QED": 0.7198503281371238
} | C19H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1ncccc1[16*]', '[16*]c1cccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
O=C(Nc1ccc(F)cc1F)c1cc2ncc(Br)cn2n1 | {
"ESOL (logS)": -5.0834302000000005,
"LogP": 3.0223000000000004,
"Molecular Weight": 353.126,
"QED": 0.7706163320232376
} | C13H7BrF2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[14*]c1cc2ncc(Br)cn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ncc(Br)cn2n1', ['6', '14']]] |
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCO1 | {
"ESOL (logS)": -5.0342362000000005,
"LogP": 0.8249999999999995,
"Molecular Weight": 340.40100000000007,
"QED": 0.8772744636556962
} | C15H20N2O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CC(C(=O)Nc1cccnc1)N1C(=O)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -4.507967600000001,
"LogP": 1.2533,
"Molecular Weight": 331.35300000000007,
"QED": 0.9129575070118903
} | C15H13N3O4S | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cccnc1', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O | {
"ESOL (logS)": -5.662328800000004,
"LogP": 5.342400000000004,
"Molecular Weight": 428.1640000000002,
"QED": 0.6059144907720327
} | C18H20Br2O2 | ['C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O'] | [] |
CC(=O)OCCOCN1c2ccccc2C(=O)N(Cc2ccccc2)S1(=O)=O | {
"ESOL (logS)": -8.3480828,
"LogP": 1.9310000000000003,
"Molecular Weight": 404.44400000000013,
"QED": 0.5171453502165118
} | C19H20N2O6S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OCN1c2ccccc2C(=O)N([10*])S1(=O)=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OCN1c2ccccc2C(=O)N([10*])S1(=O)=O', '[4*]CC[4*]', ['3', '4']], ['[8*]C[8*]', '[3*]OCN1c2ccccc2C(=O)N([10*])S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1c[nH]c(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1 | {
"ESOL (logS)": -6.999105800000001,
"LogP": 3.0519000000000007,
"Molecular Weight": 322.324,
"QED": 0.7036708139571106
} | C17H14N4O3 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
COCCn1c(NC(CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -8.482447,
"LogP": 0.24280000000000057,
"Molecular Weight": 433.4650000000002,
"QED": 0.4923318574600957
} | C20H27N5O6 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['... |
Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(NCCN3CCOCC3)n2)cn1 | {
"ESOL (logS)": -7.449296800000001,
"LogP": 1.7202999999999997,
"Molecular Weight": 453.4690000000003,
"QED": 0.676968434219544
} | C20H26F3N7O2 | ['[16*]c1cnc(N)cc1[16*]', '[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cnc(N)cc1[16*]', ['8', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cnc(N)cc1[16*]', ... |
COc1cc(C=CC2NCCc3cccc(F)c32)ccc1O | {
"ESOL (logS)": -5.753202000000001,
"LogP": 3.4401000000000024,
"Molecular Weight": 299.34499999999997,
"QED": 0.9119809651685729
} | C18H18FNO2 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC1NCCc2cccc(F)c21'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC1NCCc2cccc(F)c21', ['7', '7']]] |
O=S(=O)(Nc1ccccc1)c1ccc(-c2ocnc2Cc2ccccc2)cc1 | {
"ESOL (logS)": -9.352792800000003,
"LogP": 4.733200000000004,
"Molecular Weight": 390.4640000000001,
"QED": 0.5164007989793301
} | C22H18N2O3S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1ncoc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1ncoc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncoc1[14*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
CCCC(=O)NCC(=O)N1CCCN(C(=O)c2cccc(C)c2)CC1 | {
"ESOL (logS)": -6.416813200000002,
"LogP": 1.5858200000000002,
"Molecular Weight": 345.4430000000001,
"QED": 0.8808985116281459
} | C19H27N3O3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
COC(=O)C(Cc1ccccc1)NC(=O)C1CC1c1ccccc1 | {
"ESOL (logS)": -7.716108400000001,
"LogP": 2.6906000000000008,
"Molecular Weight": 323.39200000000005,
"QED": 0.8317043946920089
} | C20H21NO3 | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
C[C@@H](CO)NC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 | {
"ESOL (logS)": -4.8347560000000005,
"LogP": -0.36409999999999876,
"Molecular Weight": 320.345,
"QED": 0.7731836736463124
} | C16H20N2O5 | ['[4*][C@@H](C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]2O[C@@H]([13*])[C@@H](O2)C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]2O[C@@H]([13*])[C@@H](O2)C1=O', ['6', '13']], ['[8*]C[8*]', '[10*]N1C[C@@H]2O[C@@H]([13*])[C@@H](O2)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2ccccc2n1CC(=O)Nc1cc(Cl)c(N)c(Cl)c1 | {
"ESOL (logS)": -6.2687948,
"LogP": 3.8724200000000017,
"Molecular Weight": 349.221,
"QED": 0.7052059647570527
} | C16H14Cl2N4O | ['[9*]n1c(C)nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)c(N)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
Clc1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 | {
"ESOL (logS)": -11.233535000000003,
"LogP": 7.612900000000005,
"Molecular Weight": 541.8400000000001,
"QED": 0.23554002568699328
} | C27H18BrClN6 | ['[16*]c1ccc(Cl)cc1', '[14*]c1cnc([14*])[nH]1', '[14*]c1nc2ncc([16*])cn2c1[14*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc2ncc([16*])cn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1cnc([14*])[nH]1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1cnc([14*])[nH]1', '[14*]c1nc2ncc([16*])cn2c1[14*]', ['14', '16']], ['[14*]c1nc2ncc([16*])cn2c1[14*]', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COc1ccc(-c2onc(C)c2C(=O)NCc2ccc(C)o2)cc1 | {
"ESOL (logS)": -7.366107600000001,
"LogP": 3.4900400000000023,
"Molecular Weight": 326.35200000000003,
"QED": 0.7763379797248269
} | C18H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1onc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[14*]c1onc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(CCSc2nncc(=O)n2N)cc1OC | {
"ESOL (logS)": -6.0414335999999995,
"LogP": 0.7040999999999996,
"Molecular Weight": 308.36300000000006,
"QED": 0.6201322145504619
} | C13H16N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1nncc(=O)n1N', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncc(=O)n1N', ['11', '14']]] |
COc1ccc(CN(C)C(=O)c2ccc(F)cc2Cl)c(OC)c1 | {
"ESOL (logS)": -7.810378600000002,
"LogP": 3.768500000000003,
"Molecular Weight": 337.7780000000001,
"QED": 0.8333457151850828
} | C17H17ClFNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CNC(=O)C1Cc2ccccc2N1C(=O)NCc1cccs1 | {
"ESOL (logS)": -5.0305176,
"LogP": 2.135,
"Molecular Weight": 315.39799999999997,
"QED": 0.9113654165622215
} | C16H17N3O2S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(Oc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)C(=O)N[C@@H](C)c1ccccc1 | {
"ESOL (logS)": -10.126813800000004,
"LogP": 5.298800000000005,
"Molecular Weight": 468.47900000000016,
"QED": 0.4171006491247954
} | C25H23F3N4O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', '[8*]C(F)(F)F', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1'] | [['[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*]', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', ['3', '14']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', [... |
Nc1c(C(=O)NCc2ccco2)nnn1Cc1cccc(F)c1 | {
"ESOL (logS)": -5.9564506,
"LogP": 1.5706999999999993,
"Molecular Weight": 315.308,
"QED": 0.7443541472689568
} | C15H14FN5O2 | ['[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1cc(CN(CC2CCCO2)C(=O)c2ccc(F)cc2)cc(OC)c1OC | {
"ESOL (logS)": -10.245317000000002,
"LogP": 3.672900000000003,
"Molecular Weight": 403.4500000000001,
"QED": 0.6731712496776595
} | C22H26FNO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', [... |
N#Cc1cccc(C(=O)NC2CC2c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -5.9053688000000015,
"LogP": 3.497580000000002,
"Molecular Weight": 296.757,
"QED": 0.9422594597655751
} | C17H13ClN2O | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
O=C(c1cc2ccccc2oc1=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 | {
"ESOL (logS)": -6.1154290000000024,
"LogP": 4.062200000000003,
"Molecular Weight": 403.2650000000001,
"QED": 0.6059554141085207
} | C20H16Cl2N2O3 | ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', '[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 | {
"ESOL (logS)": -4.627271200000001,
"LogP": 1.4328,
"Molecular Weight": 332.3560000000001,
"QED": 0.8466183839277603
} | C17H20N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']]] |
CCOc1ccc(F)c(C(=O)OCC2CCCCO2)c1F | {
"ESOL (logS)": -7.084188200000001,
"LogP": 3.0894000000000013,
"Molecular Weight": 300.30099999999993,
"QED": 0.7839047958828221
} | C15H18F2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
C[C@@H]1O[C@H](C)CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 | {
"ESOL (logS)": -5.686745000000001,
"LogP": 1.5685799999999994,
"Molecular Weight": 563.9580000000003,
"QED": 0.3957477902792823
} | C26H22ClN7O6 | ['[14*]c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CS(=O)(=O)N1CCCC(c2nccnc2N2CCCC2)C1 | {
"ESOL (logS)": -4.4205766,
"LogP": 1.2157999999999998,
"Molecular Weight": 310.4230000000002,
"QED": 0.8395001114208782
} | C14H22N4O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[14*]c1nccnc1[14*]', '[5*]N1CCCC1'] | [['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCC1', '[14*]c1nccnc1[14*]', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C | {
"ESOL (logS)": -7.167789200000002,
"LogP": 4.877920000000002,
"Molecular Weight": 370.75800000000004,
"QED": 0.8087394442021053
} | C17H14ClF3N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(I)n1)NC(=O)[C@@H]1CCC(=O)N1 | {
"ESOL (logS)": -8.9526142,
"LogP": 0.318200000000001,
"Molecular Weight": 578.411,
"QED": 0.387590210624622
} | C23H27IN6O4 | ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1cc([14*])nc1I', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N1', ['6', '13']], ['[8*]C[8*]', '[9*]n1cc([14*])nc1I', ['8... |
Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(C4CC4)nn3)CN2CC2CCCCC2)cc1 | {
"ESOL (logS)": -8.358019200000005,
"LogP": 4.393220000000004,
"Molecular Weight": 394.5630000000003,
"QED": 0.8169465789187872
} | C24H34N4O | ['[16*]c1ccc(C)cc1', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', '[9*]n1cc([14*])nn1', '[15*]C1CC1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1cc([14*])nn1', '[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', ['9', '15']], ['[5*]N1C[C@H]([15*])[C@@H](O)C[C@@H]1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']], ['[9*]n1cc([14*])nn1', '[15*]C1CC1', ['... |
CC1(C)CN(S(=O)(=O)N2CCCCC2)CC[S+]1[O-] | {
"ESOL (logS)": -3.3003403999999996,
"LogP": 0.5600000000000003,
"Molecular Weight": 294.4419999999999,
"QED": 0.6991240336627036
} | C11H22N2O3S2 | ['CC1(C)CN(S(=O)(=O)N2CCCCC2)CC[S+]1[O-]'] | [] |
O=C(OCC[C@H]1CCn2cc([N+](=O)[O-])nc2O1)OCc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -9.358437600000002,
"LogP": 3.584500000000002,
"Molecular Weight": 431.32300000000015,
"QED": 0.37118625375720904
} | C17H16F3N3O7 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[13*][C@H]1CCn2cc([N+](=O)[O-])nc2O1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[13*][C@H]1CCn2cc([N+](=O)[O-])nc2O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc... |
Cc1c(C(=O)NCC(C)O)cnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -5.024418399999999,
"LogP": 1.4304199999999998,
"Molecular Weight": 277.299,
"QED": 0.8881015874250102
} | C14H16FN3O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cl.N[C@@H](CF)[C@@H](CC(=O)O)c1ccccc1 | {
"ESOL (logS)": -6.0487264000000005,
"LogP": 1.9635,
"Molecular Weight": 247.69700000000003,
"QED": 0.8361888328664128
} | C11H15ClFNO2 | ['Cl', '[8*][C@H](CC(=O)O)[C@@H](N)CF', '[16*]c1ccccc1'] | [['[8*][C@H](CC(=O)O)[C@@H](N)CF', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CCCN1CCC(=O)N1CCC(OCc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.720045599999999,
"LogP": 2.3457999999999997,
"Molecular Weight": 348.41800000000006,
"QED": 0.7928789124382111
} | C19H25FN2O3 | ['[10*]N1CCCC1=O', '[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NC(=O)Cc1csc(NC(=O)COc2ccc(C(N)=O)cc2)n1 | {
"ESOL (logS)": -6.6800124,
"LogP": 0.28729999999999933,
"Molecular Weight": 334.357,
"QED": 0.6678579818460089
} | C14H14N4O4S | ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC(N)=O', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)c1ccc(CCNC(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -7.905439400000001,
"LogP": 3.246900000000002,
"Molecular Weight": 297.402,
"QED": 0.859689511072802
} | C18H23N3O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cn1cccc1C1COCCN1Cc1ccccn1 | {
"ESOL (logS)": -4.6474573999999995,
"LogP": 1.9936,
"Molecular Weight": 257.337,
"QED": 0.8421602898450988
} | C15H19N3O | ['[14*]c1cccn1C', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1cccn1C', ['13', '14']]] |
Cc1cc(C)cc(N(C)CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1 | {
"ESOL (logS)": -6.010347,
"LogP": 1.3896399999999998,
"Molecular Weight": 342.39900000000006,
"QED": 0.7997444041213867
} | C18H22N4O3 | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])C', '[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[15*]C1CC1'] | [['[4*]CC([6*])=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['6', '16']], ['[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[15*]C1CC1', ['9', '15']]] |
CN1CCN(c2ncnc3c2CCN(c2ncc(F)cn2)CC3)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.441558400000001,
"LogP": 1.395999999999999,
"Molecular Weight": 457.4320000000002,
"QED": 0.6711989698261589
} | C19H23F4N7O2 | ['[5*]N1CCN(C)CC1', '[5*]N1CCc2ncnc([14*])c2CC1', '[14*]c1ncc(F)cn1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCN(C)CC1', '[5*]N1CCc2ncnc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2ncnc([14*])c2CC1', '[14*]c1ncc(F)cn1', ['5', '14']]] |
CNC(=O)C1(C)CN(C(=O)CCn2ncc3ccccc32)CCO1 | {
"ESOL (logS)": -4.950042600000001,
"LogP": 0.7898999999999996,
"Molecular Weight": 330.38800000000015,
"QED": 0.8991314759344536
} | C17H22N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', '[1*]C(=O)CC[8*]', '[9*]n1ncc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -8.972404000000006,
"LogP": 1.1363000000000072,
"Molecular Weight": 734.9250000000002,
"QED": 0.2023623975076628
} | C36H66N2O13 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H](N)[C@H]1O', '[3*]OC'] | [['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H... |
CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3)nnc12 | {
"ESOL (logS)": -9.758517000000001,
"LogP": 3.1548000000000016,
"Molecular Weight": 409.51500000000004,
"QED": 0.48469113220885135
} | C21H23N5O2S | ['[8*]CCC', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', ['8', '9']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2sccc2n2c([14*])nnc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(OC)cc(C2=Cc3ccc(OC)cc3C(CC(C)=O)N2c2ccc(C#CC3(O)CCCCC3)cc2)c1 | {
"ESOL (logS)": -12.260922600000008,
"LogP": 6.797600000000007,
"Molecular Weight": 551.6830000000004,
"QED": 0.3259945014498678
} | C35H37NO5 | ['[3*]OC', '[5*]N1C(c2cc([16*])cc([16*])c2)=Cc2ccc([16*])cc2C1CC(C)=O', '[3*]OC', '[3*]OC', '[16*]c1ccc(C#CC2(O)CCCCC2)cc1'] | [['[3*]OC', '[5*]N1C(c2cc([16*])cc([16*])c2)=Cc2ccc([16*])cc2C1CC(C)=O', ['3', '16']], ['[3*]OC', '[5*]N1C(c2cc([16*])cc([16*])c2)=Cc2ccc([16*])cc2C1CC(C)=O', ['3', '16']], ['[3*]OC', '[5*]N1C(c2cc([16*])cc([16*])c2)=Cc2ccc([16*])cc2C1CC(C)=O', ['3', '16']], ['[5*]N1C(c2cc([16*])cc([16*])c2)=Cc2ccc([16*])cc2C1CC(C)=O',... |
COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(F)c(Cl)c5)C4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 | {
"ESOL (logS)": -16.071652200000003,
"LogP": 7.046900000000007,
"Molecular Weight": 706.1459999999996,
"QED": 0.09607896997577918
} | C36H34ClF2N5O6 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N/C=C1\\C(=O)NC(=O)N([10*])C1=O', '[16*]c1ccc(F)c(Cl)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC(C)CC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC(C)CC1', [... |
COC(=O)c1sccc1S(=O)(=O)N(C1CC1)C(C)C(C)C | {
"ESOL (logS)": -7.726394800000001,
"LogP": 2.7323000000000013,
"Molecular Weight": 331.4590000000001,
"QED": 0.7519751584571939
} | C14H21NO4S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N([5*])[5*]', '[15*]C1CC1', '[4*]C(C)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
Clc1ccccc1OCCSc1nncn1C1CC1 | {
"ESOL (logS)": -7.949554000000001,
"LogP": 3.4375000000000018,
"Molecular Weight": 295.7950000000001,
"QED": 0.6044694791514169
} | C13H14ClN3OS | ['[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC1=O | {
"ESOL (logS)": -12.950384200000006,
"LogP": -1.1360999999999923,
"Molecular Weight": 901.9560000000002,
"QED": 0.10655701822689159
} | C41H60N9O12P | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H](C)NC(=O)[C@H]([13*])NC1=O', '[8*]CCC(N)=O', '[8*]CCCN', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[4*][C@@H]([8*])C', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*][C@@H]([8*])C', ['3', '4']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H](C)NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCC(N)=O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=... |
Cc1ccc(C2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1 | {
"ESOL (logS)": -8.012028600000002,
"LogP": 5.985020000000005,
"Molecular Weight": 394.4300000000001,
"QED": 0.3168417123484286
} | C25H18N2O3 | ['Cc1ccc(C2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1'] | [] |
O=C(COc1nncc2ccccc12)N1CCCc2ccccc21 | {
"ESOL (logS)": -5.658496800000001,
"LogP": 2.9880000000000013,
"Molecular Weight": 319.36400000000003,
"QED": 0.7445478742015459
} | C19H17N3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nncc2ccccc12', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nncc2ccccc12', ['3', '14']]] |
CCS(=O)(=O)NCCNC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -6.044590399999999,
"LogP": 0.6641199999999996,
"Molecular Weight": 270.354,
"QED": 0.7458157262784914
} | C12H18N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 | {
"ESOL (logS)": -9.4777462,
"LogP": 2.1773,
"Molecular Weight": 463.5560000000002,
"QED": 0.6408299224734866
} | C22H29N3O6S | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([1... |
Cc1cc(N(C)C)nc(C2CN(S(C)(=O)=O)C2)n1 | {
"ESOL (logS)": -3.5384062,
"LogP": 0.20982000000000012,
"Molecular Weight": 270.358,
"QED": 0.7852673280086214
} | C11H18N4O2S | ['[14*]c1cc(C)nc([14*])n1', '[5*]N(C)C', '[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O'] | [['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N(C)C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[14*]c1cc(C)nc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
O=C(NCCOc1ccccc1F)NC1CCSc2ccccc21 | {
"ESOL (logS)": -7.714551400000002,
"LogP": 3.740800000000003,
"Molecular Weight": 346.427,
"QED": 0.8110746704741799
} | C18H19FN2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]NC1CCSc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(CNC(=O)C2Cc3ccccc3CN2)cc1 | {
"ESOL (logS)": -4.9995038,
"LogP": 2.3257200000000005,
"Molecular Weight": 280.37100000000004,
"QED": 0.9057356250336251
} | C18H20N2O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2CN1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COC(=O)C1CN(C(=O)Cc2ccccn2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -6.031086,
"LogP": 2.178399999999999,
"Molecular Weight": 342.37000000000006,
"QED": 0.7993254990313163
} | C19H19FN2O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CC([15*])C([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CC([15*])C([15*])C1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1 | {
"ESOL (logS)": -13.084423600000004,
"LogP": 2.5718000000000023,
"Molecular Weight": 559.7080000000004,
"QED": 0.3052301696675176
} | C29H45N5O6 | ['[1*]C(=O)CC(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C)CCCCC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[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*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']]... |
CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)C4CC5O[C@@H]5C[C@H](OC)C[C@]45O)[C@@H]4[C@@H](C(=O)OC)OC[C@@]14[C@@H]32 | {
"ESOL (logS)": -9.750655600000005,
"LogP": 0.8642000000000065,
"Molecular Weight": 736.8080000000002,
"QED": 0.20229141700090397
} | C37H52O15 | ['[1*]C(=O)C(C)CC', '[3*]O[3*]', '[13*][C@H]1OC[C@@]23[C@@H]([15*])C[C@@H]([15*])[C@@]4([15*])CO[C@@H]([C@@H](O)[C@]([15*])(C)[C@H]12)[C@@H]43', '[3*]O[3*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[3*]OC', '[13*][C@]12O[C@@]1(C)C1CC2O[C@@H]2C[C@H]([15*])C[C@]12O', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C(C)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@]23[C@@H]([15*])C[C@@H]([15*])[C@@]4([15*])CO[C@@H]([C@@H](O)[C@]([15*])(C)[C@H]12)[C@@H]43', ['3', '15']], ['[3*]O[3*... |
COC(=O)CNC(=O)c1cc(Br)cn1C(C)C | {
"ESOL (logS)": -5.4421762000000005,
"LogP": 1.7342999999999995,
"Molecular Weight": 303.15600000000006,
"QED": 0.8618712638656041
} | C11H15BrN2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cc(Br)cc1[14*]', ['8', '9']]] |
c1cc2[nH]ncc2cc1NCc1cnc(C2CC2)s1 | {
"ESOL (logS)": -6.290845200000001,
"LogP": 3.5089000000000015,
"Molecular Weight": 270.36099999999993,
"QED": 0.7624792260381855
} | C14H14N4S | ['[16*]c1ccc2[nH]ncc2c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
C=CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -8.686671600000002,
"LogP": 3.9127000000000027,
"Molecular Weight": 334.463,
"QED": 0.7478416765952861
} | C22H26N2O | ['[1*]C(=O)C=C', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2)S1 | {
"ESOL (logS)": -14.624016400000006,
"LogP": 7.064600000000006,
"Molecular Weight": 547.6320000000003,
"QED": 0.1690297986746819
} | C33H25NO5S | ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc(C=[7*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[7*]=C1SC(=O)NC1=O', '[7*]=Cc1ccc(C=[7*])cc1', ['7', '... |
CO[C@@H]1OC(=O)C=C1[C@@H](O)C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 | {
"ESOL (logS)": -7.145491600000002,
"LogP": 3.991900000000004,
"Molecular Weight": 348.4830000000001,
"QED": 0.6163597743231284
} | C21H32O4 | ['[3*]OC', '[8*]C[C@H](O)C1=CC(=O)O[C@H]1[13*]', '[15*][C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12'] | [['[3*]OC', '[8*]C[C@H](O)C1=CC(=O)O[C@H]1[13*]', ['3', '13']], ['[8*]C[C@H](O)C1=CC(=O)O[C@H]1[13*]', '[15*][C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12', ['8', '15']]] |
c1ncn(Cc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)n1 | {
"ESOL (logS)": -6.756420800000001,
"LogP": 2.3932,
"Molecular Weight": 371.40400000000005,
"QED": 0.5788835644452353
} | C20H17N7O | ['[9*]n1cncn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1ccc(C2=NCCN2)cc1'] | [['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C2=NCCN2)cc1', ['14', '16']]] |
CC1CC2C3CC(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)C(C)(C)C | {
"ESOL (logS)": -6.766006000000004,
"LogP": 3.4407000000000023,
"Molecular Weight": 494.5750000000004,
"QED": 0.5832736199916968
} | C27H36F2O6 | ['[15*][C@]1(O)C(C)CC2C3CC(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)C[C@@]21C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@]1(O)C(C)CC2C3CC(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)C[C@@]21C', ['6', '15']]] |
CSc1cccc2cc(CC3=NOS(=O)N3)ccc12 | {
"ESOL (logS)": -5.190993,
"LogP": 2.6162,
"Molecular Weight": 292.385,
"QED": 0.8847724380019213
} | C13H12N2O2S2 | ['[11*]SC', '[16*]c1ccc2c([16*])cccc2c1', '[8*]CC1=NOS(=O)N1'] | [['[8*]CC1=NOS(=O)N1', '[16*]c1ccc2c([16*])cccc2c1', ['8', '16']], ['[11*]SC', '[16*]c1ccc2c([16*])cccc2c1', ['11', '16']]] |
Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccccn2)CC1 | {
"ESOL (logS)": -5.247515400000001,
"LogP": 3.397520000000001,
"Molecular Weight": 330.8190000000001,
"QED": 0.9177542463509105
} | C17H19ClN4O | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
O=C1CCCc2[nH]c(=O)c(C(=O)NCCc3cc(F)cc(F)c3)cc21 | {
"ESOL (logS)": -5.9683626,
"LogP": 2.1445999999999996,
"Molecular Weight": 346.333,
"QED": 0.8902450835119596
} | C18H16F2N2O3 | ['[16*]c1cc2c([nH]c1=O)CCCC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCOC(=O)c1cn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.087917600000002,
"LogP": 3.994200000000003,
"Molecular Weight": 328.31800000000004,
"QED": 0.6801953245845296
} | C18H14F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nc1[14*]', ['6', '14']], ['[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(c1nnc2sc(-c3ccccc3F)nn12)N1CCCCC1 | {
"ESOL (logS)": -4.627871200000001,
"LogP": 2.6180000000000003,
"Molecular Weight": 331.3760000000002,
"QED": 0.7240150478714911
} | C15H14FN5OS | ['[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1F', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', ['6', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1F', ['14', '16']]] |
CCOC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -6.857608000000003,
"LogP": 4.153000000000003,
"Molecular Weight": 264.39,
"QED": 0.46398994219939615
} | C15H20O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/C=C\\S[11*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)/C=C\\S[11*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)/C=C\\S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -7.649064800000002,
"LogP": 4.0046000000000035,
"Molecular Weight": 428.41400000000016,
"QED": 0.6287564963428977
} | C22H19F3N4O2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccncc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -13.517961800000002,
"LogP": 3.6131000000000006,
"Molecular Weight": 653.8240000000003,
"QED": 0.19326582906323025
} | C38H47N5O5 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[14*]c1cc2ccncc2o1', '[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[16*]c1ccccc1', '[5*]NC1c2ccccc2C[C@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]NC1c2ccccc2C[C@H]1O', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]... |
OB(O)c1cccc(Br)c1 | {
"ESOL (logS)": -1.6423405999999998,
"LogP": 0.12889999999999968,
"Molecular Weight": 200.82799999999997,
"QED": 0.6333757390410453
} | C6H6BBrO2 | ['OB(O)c1cccc(Br)c1'] | [] |
Cc1cc(O)cc(-c2c(-c3ccnc(-c4ccccc4)c3)cnn2CC#N)c1 | {
"ESOL (logS)": -7.710349800000003,
"LogP": 4.816700000000004,
"Molecular Weight": 366.4240000000001,
"QED": 0.5619462036478609
} | C23H18N4O | ['[16*]c1cc(C)cc(O)c1', '[9*]n1ncc([16*])c1[14*]', '[14*]c1cc([16*])ccn1', '[16*]c1ccccc1', '[8*]CC#N'] | [['[8*]CC#N', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cc(C)cc(O)c1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1cc([16*])ccn1', ['16', '16']]] |
O=C1O/C(=C\Cn2cc(/C=C/Br)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 | {
"ESOL (logS)": -11.816172200000004,
"LogP": 3.988100000000003,
"Molecular Weight": 537.3660000000003,
"QED": 0.41486787778336043
} | C26H21BrN2O6 | ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[7*]=CC[8*]', '[9*]n1cc(/C=C/Br)c(=O)[nH]c1=O', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC1=C(O[3*])C(=O)OC1=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cc(/C=C/Br)c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1'... |
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -15.543924800000006,
"LogP": -2.5616999999999908,
"Molecular Weight": 727.709,
"QED": 0.06650918493830467
} | C30H46N7O12P | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[4*][C@H](C(N)=O)[C@@H](C)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', ... |
CSc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | {
"ESOL (logS)": -5.9879312,
"LogP": 2.791500000000001,
"Molecular Weight": 294.40099999999995,
"QED": 0.6716018509723062
} | C13H14N2O2S2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1cc(C)c(C)c(OC(=O)C2CCCN2C(=O)c2ccco2)c1 | {
"ESOL (logS)": -5.977243800000001,
"LogP": 3.415060000000002,
"Molecular Weight": 327.38,
"QED": 0.6400928526541707
} | C19H21NO4 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4ccco4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1ccco1 | {
"ESOL (logS)": -22.005424000000005,
"LogP": 8.410000000000005,
"Molecular Weight": 1045.0200000000002,
"QED": 0.03912384683031669
} | C54H52N4O18 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1([15*])[C@H]([15*])C([15*])([15*])[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]OC', '[5*]N[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*... |
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