smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CNC(=O)c1nn(C)cc1Nc1nc(N)nc2c1nc(C)n2C | {
"ESOL (logS)": -3.2802048,
"LogP": 0.0906199999999997,
"Molecular Weight": 315.34100000000007,
"QED": 0.6244249832775625
} | C13H17N9O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[5*]N[5*]', '[14*]c1nc(N)nc2c1nc(C)n2C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc2c1nc(C)n2C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nn(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '14']]] |
CC1CC(=O)NN=C1c1ccc(NC(=O)C(C)(C)CCl)cc1 | {
"ESOL (logS)": -6.197835600000001,
"LogP": 2.7502000000000013,
"Molecular Weight": 321.808,
"QED": 0.8370567420338308
} | C16H20ClN3O2 | ['[16*]c1ccc(C2=NNC(=O)CC2C)cc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)CCl'] | [['[1*]C(=O)C(C)(C)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C2=NNC(=O)CC2C)cc1', ['5', '16']]] |
CCCNC(=O)c1ccc2ncc3c(O)n(-c4ccccc4)nc3c2c1 | {
"ESOL (logS)": -6.639651000000001,
"LogP": 3.419100000000001,
"Molecular Weight": 346.39000000000004,
"QED": 0.5932714836699324
} | C20H18N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc2c(cnc3ccc([16*])cc32)c1O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc2c(cnc3ccc([16*])cc32)c1O', ['6', '16']], ['[9*]n1nc2c(cnc3ccc([16*])cc32)c1O', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)C1(NC(=O)c2cc3ccc(F)cc3nc2C)CCCC1 | {
"ESOL (logS)": -6.676645800000002,
"LogP": 3.2880200000000013,
"Molecular Weight": 344.3860000000002,
"QED": 0.8643988725608756
} | C19H21FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccc(F)cc2nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cc2ccc(F)cc2nc1C', ['6', '16']]] |
CN(C)c1cccc(CNC(=O)COc2ccccc2F)c1 | {
"ESOL (logS)": -7.520310800000001,
"LogP": 2.586900000000001,
"Molecular Weight": 302.349,
"QED": 0.8915438361142068
} | C17H19FN2O2 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1nccc1CNC(=O)N1CCOC(C)(C)C1 | {
"ESOL (logS)": -3.0208865999999994,
"LogP": 0.7404999999999997,
"Molecular Weight": 252.31799999999996,
"QED": 0.844278609658994
} | C12H20N4O2 | ['[14*]c1ccnn1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
COC(=O)C(C)(C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | {
"ESOL (logS)": -13.2215818,
"LogP": 2.7998200000000004,
"Molecular Weight": 590.5960000000001,
"QED": 0.09040798235450145
} | C22H35N6O9PS | ['[3*]OC', '[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[4*]CC[4*]', '[11*]SC(=O)C(C)(C)C', '[4*]C[8*]', '[13*]C1CC(N=[N+]=[N-])C([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[11*]SC(=O)C(C)(C)C', ['4', '11']], ['[4*]C[8*]', '[13*]C1CC(N=[N+]=[N-])C([13*])O1', ['8', '13']], ['[9*]n1cc... |
CCc1noc(C)c1C(=O)OC(C)C(=O)c1c(C)[nH]c2ccccc12 | {
"ESOL (logS)": -7.625254000000002,
"LogP": 3.763340000000002,
"Molecular Weight": 340.379,
"QED": 0.5644034840282065
} | C19H20N2O4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[4*]C(C)C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
Cn1cc(C(OC(=O)c2scnc2C2CC2)C(F)(F)F)cn1 | {
"ESOL (logS)": -6.483249800000001,
"LogP": 3.214400000000002,
"Molecular Weight": 331.31899999999996,
"QED": 0.8073914156791885
} | C13H12F3N3O2S | ['[16*]c1cnn(C)c1', '[4*]C([8*])C(F)(F)F', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C(F)(F)F', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C([8*])C(F)(F)F', '[16*]c1cnn(C)c1', ['8', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCNC(=O)c1csc(Nc2cc(C)ccc2OC)n1 | {
"ESOL (logS)": -6.745185800000002,
"LogP": 2.9534200000000013,
"Molecular Weight": 291.37600000000003,
"QED": 0.8887419390720986
} | C14H17N3O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
CC1CC(C)CN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1 | {
"ESOL (logS)": -11.611446200000003,
"LogP": 4.145800000000004,
"Molecular Weight": 467.0310000000002,
"QED": 0.5614539719667262
} | C23H31ClN2O4S | ['[5*]N1CC(C)CC(C)C1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]CS(=O)(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]CS(=O)(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCc1onc(C)c1NC(=O)c1ccc(-c2ccco2)nc1C | {
"ESOL (logS)": -6.703832400000001,
"LogP": 3.761140000000002,
"Molecular Weight": 311.34100000000007,
"QED": 0.7930369941738916
} | C17H17N3O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[14*]c1ccc([16*])c(C)n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(NC(=O)CSc2nnc3ccc(N)cn23)cc1 | {
"ESOL (logS)": -6.280253999999999,
"LogP": 2.0508999999999995,
"Molecular Weight": 329.38500000000005,
"QED": 0.6957944543031385
} | C15H15N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2ccc(N)cn12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc2ccc(N)cn12', ['11', '14']]] |
CCn1c(C)cc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)c1C | {
"ESOL (logS)": -7.561102600000002,
"LogP": 3.6610400000000016,
"Molecular Weight": 340.42700000000013,
"QED": 0.7768048569319438
} | C19H24N4O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C... |
O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12 | {
"ESOL (logS)": -6.953097200000001,
"LogP": 4.940800000000003,
"Molecular Weight": 340.386,
"QED": 0.5548928526996967
} | C21H16N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1cc2ccccc2c([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2ccccc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1cc2ccccc2c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CSCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21 | {
"ESOL (logS)": -11.689495600000004,
"LogP": 4.984100000000004,
"Molecular Weight": 426.37300000000016,
"QED": 0.4700839927502908
} | C18H21Cl2N5OS | ['[11*]SC', '[4*]CCCCC[8*]', '[9*]n1cnc2nc([14*])nc(O)c21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[9*]n1cnc2nc([14*])nc(O)c21', ['5', '14']], ['[4*]CCCCC[8*]', '[9*]n1cnc2nc([14*])nc(O)c21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
N=C(N)c1ccc(C(=O)NC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -10.877321300000002,
"LogP": 4.096670000000003,
"Molecular Weight": 483.6160000000002,
"QED": 0.28590331153449056
} | C29H33N5O2 | ['[16*]c1ccc(C(=N)N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C(=N)N)cc1', ['6', '16']], ['[4*]CCC([8*])[8*]',... |
Nc1nc(SCC(=O)NCCOc2ccc(Cl)cc2)n[nH]1 | {
"ESOL (logS)": -7.2947294,
"LogP": 1.3275999999999994,
"Molecular Weight": 327.79699999999997,
"QED": 0.5230165399238955
} | C12H14ClN5O2S | ['[14*]c1n[nH]c(N)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
CCOc1cc(C(=O)N2CCCC2(C)C)ccc1OC | {
"ESOL (logS)": -6.280011800000001,
"LogP": 3.108500000000002,
"Molecular Weight": 277.364,
"QED": 0.8485208221839666
} | C16H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC1(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -7.556575000000001,
"LogP": 4.550900000000003,
"Molecular Weight": 347.34000000000003,
"QED": 0.6370398124870525
} | C18H16F3N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCc1cc(NCCS(=O)c2ccccc2)n2ncnc2n1 | {
"ESOL (logS)": -8.047254800000001,
"LogP": 2.2965,
"Molecular Weight": 329.42900000000003,
"QED": 0.7199177449627278
} | C16H19N5OS | ['[8*]CCC', '[14*]c1cc([14*])n2ncnc2n1', '[5*]N[5*]', '[4*]CCS(=O)c1ccccc1'] | [['[4*]CCS(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[8*]CCC', '[14*]c1cc([14*])n2ncnc2n1', ['8', '14']]] |
CC(C)(C)[C@@H]1COC[C@H](COC(=O)N2CCN(C(C)(C)CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.732697600000002,
"LogP": 2.6693000000000007,
"Molecular Weight": 532.1030000000003,
"QED": 0.6020766983422252
} | C24H38ClN3O6S | ['[8*]C(C)(C)C', '[5*]N1[C@H]([13*])COC[C@@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C(C)(C)CO', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)(C)CO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1[C@H]([13*])COC[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[8*]C(C)(C)C', '[5*]N1[C@H]([13*])COC[C@@H]1[... |
C=CCNC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 | {
"ESOL (logS)": -5.3822285999999995,
"LogP": 1.4079999999999995,
"Molecular Weight": 305.35300000000007,
"QED": 0.8552060211054603
} | C16H20FN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CS(=O)(=O)NCCNC(=O)N(Cc1cccs1)C1CC1 | {
"ESOL (logS)": -7.2040222,
"LogP": 0.9713,
"Molecular Weight": 317.4360000000001,
"QED": 0.7356656293433462
} | C12H19N3O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['... |
CCNC(=O)c1ccc(NC(=O)C(C)OCC2CC2)cc1 | {
"ESOL (logS)": -7.869887599999999,
"LogP": 2.1898999999999997,
"Molecular Weight": 290.363,
"QED": 0.8086078380558701
} | C16H22N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '1... |
Cc1nn(C)c(C)c1NC(=O)CN1CCCC1c1noc(C2CC2)n1 | {
"ESOL (logS)": -6.45335,
"LogP": 2.0729399999999996,
"Molecular Weight": 344.4190000000001,
"QED": 0.8930696738062481
} | C17H24N6O2 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
N#Cc1cnc2c(Nc3ccc(F)c([C@]4(C(F)F)COCC(N)=N4)c3)nccc2c1 | {
"ESOL (logS)": -6.798872400000002,
"LogP": 3.231980000000001,
"Molecular Weight": 412.37500000000017,
"QED": 0.6810228103090115
} | C20H15F3N6O | ['[14*]c1nccc2cc(C#N)cnc12', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[13*]C1([13*])COCC(N)=N1', '[8*]C(F)F'] | [['[5*]N[5*]', '[14*]c1nccc2cc(C#N)cnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]C(F)F', '[13*]C1([13*])COCC(N)=N1', ['8', '13']], ['[13*]C1([13*])COCC(N)=N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
COCC(=O)Nc1cc(C)nn1-c1nc(-c2cccs2)cs1 | {
"ESOL (logS)": -6.9443318000000005,
"LogP": 2.9506200000000016,
"Molecular Weight": 334.426,
"QED": 0.7787170420259172
} | C14H14N4O2S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1csc([14*])n1', ['9', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=C(c1ccc2[nH]cnc2c1)N1CCCC1c1ccsc1 | {
"ESOL (logS)": -5.168845600000002,
"LogP": 3.601700000000003,
"Molecular Weight": 297.383,
"QED": 0.7853656784403489
} | C16H15N3OS | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCCC(N)C6)nc5)CC4)cc3n2)cc1Cl | {
"ESOL (logS)": -9.299369800000003,
"LogP": 3.716000000000001,
"Molecular Weight": 549.0790000000004,
"QED": 0.3864143908592216
} | C28H33ClN8O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc([16*])cc2n1', '[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cn1', '[5*]N1CCCC(N)C1'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCCC(N)C1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cn2ccc([16*])cc2n1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[14*]c1cn2ccc([1... |
O=S(=O)(c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1)N1CCOCC1 | {
"ESOL (logS)": -7.275597800000003,
"LogP": 3.4270000000000023,
"Molecular Weight": 426.8690000000002,
"QED": 0.7512082490302466
} | C15H14ClF3N2O3S2 | ['[12*]S(=O)(=O)c1ccc([14*])s1', '[8*]C[8*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncc([16*])cc1Cl', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC | {
"ESOL (logS)": -16.151588000000004,
"LogP": 3.543500000000005,
"Molecular Weight": 716.965,
"QED": 0.15719287434238854
} | C38H64N6O7 | ['[1*]C(=O)C(=O)C([4*])CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(C)(C)C', '[10*]N1C(=O)CC(C)(C)CC1=O', '[5*]N[5*]', '[4*]CCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@H]2[C@@H]([C@H]1[13*])C2(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCCC', '[5*]N[5*]',... |
C[C@H](NS(=O)(=O)/C=C/c1ccccc1)c1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -8.3612394,
"LogP": 3.523600000000002,
"Molecular Weight": 353.44700000000006,
"QED": 0.737296391719151
} | C19H19N3O2S | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccccc1', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccccc1', ['5', '12']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=S(=O)(c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1)C(F)(F)F | {
"ESOL (logS)": -7.774327400000001,
"LogP": 5.344000000000002,
"Molecular Weight": 421.22700000000003,
"QED": 0.6208840425363198
} | C16H9Cl2F3N2O2S | ['[14*]c1nc(S(=O)(=O)C(F)(F)F)[nH]c1[14*]', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccccc1'] | [['[14*]c1nc(S(=O)(=O)C(F)(F)F)[nH]c1[14*]', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']], ['[14*]c1nc(S(=O)(=O)C(F)(F)F)[nH]c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(NC(=O)c2cc(N)ccc2Cl)ncc1Br | {
"ESOL (logS)": -5.395234200000001,
"LogP": 3.6404200000000015,
"Molecular Weight": 340.608,
"QED": 0.8201481706816086
} | C13H11BrClN3O | ['[14*]c1cc(C)c(Br)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl', ['6', '16']]] |
O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 | {
"ESOL (logS)": -8.158439200000002,
"LogP": 3.651600000000002,
"Molecular Weight": 448.3760000000001,
"QED": 0.583924113676601
} | C21H16F4N4O3 | ['[15*][C@@H]1CNC(=O)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC(=O)C1', ['6', '15']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*... |
CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 | {
"ESOL (logS)": -7.037646200000002,
"LogP": 1.8609999999999995,
"Molecular Weight": 449.55100000000033,
"QED": 0.7543844172765674
} | C26H31N3O4 | ['[4*]CC', '[5*]N1[C@@H]2c3ccc(C=[7*])c(=O)n3C[C@H]1[C@H]([15*])[C@H]2[15*]', '[7*]=Cc1ccccc1', '[8*]CO', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC', '[5*]N1[C@@H]2c3ccc(C=[7*])c(=O)n3C[C@H]1[C@H]([15*])[C@H]2[15*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@@H]2c3ccc(C=[7*])c(=O)n3C[C@H]1[C@H]([15*])[C@H]2[15*]', ['6', '15']], ['[5*]N1[C@@H]2c3ccc(C=[7*])c(=O)n3C[C@H]1[C@H]([15*])[C@H]2[15*]', '[7*]=Cc1ccccc... |
CC(=O)c1cccc(OCC(=O)Nc2cccc(S(C)=O)c2)c1 | {
"ESOL (logS)": -7.670419600000001,
"LogP": 2.644100000000001,
"Molecular Weight": 331.39300000000003,
"QED": 0.8260662227014989
} | C17H17NO4S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCC4)c3)C2)cc1 | {
"ESOL (logS)": -9.512769600000002,
"LogP": 3.867700000000003,
"Molecular Weight": 395.5030000000002,
"QED": 0.771089391806665
} | C23H29N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '... |
Cc1cc(NCc2ccncc2)nc(-c2ccccn2)n1 | {
"ESOL (logS)": -5.921547800000001,
"LogP": 2.854120000000001,
"Molecular Weight": 277.331,
"QED": 0.7941043525190996
} | C16H15N5 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(OC)c(CN(C(=O)CNC(C)=O)C2CC2)c1 | {
"ESOL (logS)": -7.4279114,
"LogP": 1.3308999999999997,
"Molecular Weight": 306.362,
"QED": 0.8250481815143577
} | C16H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=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']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15... |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](OCc4ccccc4)O[C@H](CO)[C@@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | {
"ESOL (logS)": -10.01261920000001,
"LogP": -5.855099999999987,
"Molecular Weight": 764.7310000000006,
"QED": 0.07910636438820712
} | C32H48N2O19 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1[15*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO', '[6*]C(=O... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([... |
NS(=O)(=O)NC1Cc2ccccc2C1 | {
"ESOL (logS)": -2.3386458,
"LogP": -0.05309999999999948,
"Molecular Weight": 212.274,
"QED": 0.7209469524543008
} | C9H12N2O2S | ['[5*]NS(N)(=O)=O', '[15*]C1Cc2ccccc2C1'] | [['[5*]NS(N)(=O)=O', '[15*]C1Cc2ccccc2C1', ['5', '15']]] |
CCNC(c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -8.256735200000001,
"LogP": 3.662460000000002,
"Molecular Weight": 354.4170000000001,
"QED": 0.7009198784317963
} | C21H18N6 | ['[4*]CC', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(C#N)cc1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
COc1cc(CCn2cncc(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc(OC)c1 | {
"ESOL (logS)": -9.572770000000002,
"LogP": 2.4205000000000005,
"Molecular Weight": 443.52500000000026,
"QED": 0.53112004901255
} | C22H25N3O5S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[8*]CC[8*]', '[9*]n1cncc([16*])c1=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[8*]CC[8*]', '[9*]n1cncc([16*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[9*]n1cncc([16*])c1=O', '[12*]S... |
O=C(O)c1cccc(Cc2c[nH]c3cc(-c4ccc5cc[nH]c5c4)ccc23)c1 | {
"ESOL (logS)": -8.339080000000003,
"LogP": 5.6052000000000035,
"Molecular Weight": 366.4200000000001,
"QED": 0.3871157747453569
} | C24H18N2O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1ccc2c([16*])c[nH]c2c1', '[16*]c1ccc2cc[nH]c2c1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])c[nH]c2c1', ['8', '16']], ['[16*]c1ccc2c([16*])c[nH]c2c1', '[16*]c1ccc2cc[nH]c2c1', ['16', '16']]] |
Cc1nc(C2CCN(C(=O)c3cnccn3)CC2)no1 | {
"ESOL (logS)": -3.3667618,
"LogP": 1.1878199999999999,
"Molecular Weight": 273.296,
"QED": 0.8166321415717537
} | C13H15N5O2 | ['[14*]c1noc(C)n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[14*]c1noc(C)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CN1CCN=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1 | {
"ESOL (logS)": -8.9212203,
"LogP": 3.0460700000000003,
"Molecular Weight": 447.45100000000014,
"QED": 0.318203986745628
} | C23H21N5O5 | ['[16*]c1cccc(C2=NCCN2C)c1', '[3*]O[3*]', '[14*]c1cc([16*])cc([14*])n1', '[6*]C(=O)O', '[3*]O[3*]', '[16*]c1cc(C(=N)N)ccc1O'] | [['[3*]O[3*]', '[14*]c1cc([16*])cc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([16*])cc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(C2=NCCN2C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C(=N)N)ccc1O', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])cc([14*])n1', ['6', '16']]] |
O=c1oc2ccccc2n1CCCCCCN1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1 | {
"ESOL (logS)": -16.013008800000005,
"LogP": 4.941000000000005,
"Molecular Weight": 520.6740000000003,
"QED": 0.21928168576281043
} | C30H40N4O4 | ['[9*]n1c(=O)oc2ccccc21', '[4*]CCCCCC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCCCCC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[4*]CCCCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCCCC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[4*]CCCCCC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
CCOC(=O)Cc1ccc(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)cc1 | {
"ESOL (logS)": -10.323190000000004,
"LogP": 4.8449000000000035,
"Molecular Weight": 437.5650000000002,
"QED": 0.5194284139620962
} | C24H27N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sc2c(c1[16*])CCCC2', '[9*]n1cccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ... |
CCC(CC)c1nc2cc(F)c(F)cc2n1CCO | {
"ESOL (logS)": -6.962055400000002,
"LogP": 3.210400000000002,
"Molecular Weight": 268.30699999999996,
"QED": 0.9038429058169631
} | C14H18F2N2O | ['[8*]C(CC)CC', '[9*]n1c([14*])nc2cc(F)c(F)cc21', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c([14*])nc2cc(F)c(F)cc21', ['8', '9']], ['[8*]C(CC)CC', '[9*]n1c([14*])nc2cc(F)c(F)cc21', ['8', '14']]] |
Cc1ccsc1-c1nc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -4.7766920000000015,
"LogP": 4.518120000000002,
"Molecular Weight": 249.722,
"QED": 0.6338417300887269
} | C12H8ClNOS | ['[14*]c1sccc1C', '[14*]c1nc2cc(Cl)ccc2o1'] | [['[14*]c1sccc1C', '[14*]c1nc2cc(Cl)ccc2o1', ['14', '14']]] |
O=C(c1ccccc1F)N1CCCC1c1nc2ccccc2s1 | {
"ESOL (logS)": -5.925656200000001,
"LogP": 4.412700000000003,
"Molecular Weight": 326.39599999999996,
"QED": 0.6985805137416092
} | C18H15FN2OS | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2s1', ['13', '14']]] |
NC(=O)c1cccc(NC(=O)c2cccnc2OCC(F)F)c1 | {
"ESOL (logS)": -7.184275599999999,
"LogP": 2.0766999999999998,
"Molecular Weight": 321.28299999999996,
"QED": 0.8514007667604911
} | C15H13F2N3O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CC(NC(=O)c1ccc(=O)n(C)c1)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.630585400000001,
"LogP": 2.895100000000001,
"Molecular Weight": 324.30199999999996,
"QED": 0.9437001567983574
} | C16H15F3N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
OCCSc1nccn1CCc1ccc(F)cc1 | {
"ESOL (logS)": -7.0813732,
"LogP": 2.3493000000000004,
"Molecular Weight": 266.34099999999995,
"QED": 0.8156105471936336
} | C13H15FN2OS | ['[4*]CCO', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CCCCNC(=O)Nc1ccccc1C(=O)NCc1ccco1 | {
"ESOL (logS)": -8.551968600000002,
"LogP": 3.1312000000000015,
"Molecular Weight": 315.37300000000005,
"QED": 0.6863906673535841
} | C17H21N3O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4... |
O=C(Cc1ccc(F)cc1)Oc1ccc2cn[nH]c2c1 | {
"ESOL (logS)": -5.267193600000001,
"LogP": 2.8501000000000003,
"Molecular Weight": 270.26300000000003,
"QED": 0.5878383235729672
} | C15H11FN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCN(CC)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1 | {
"ESOL (logS)": -8.542656200000001,
"LogP": 3.8012200000000025,
"Molecular Weight": 354.49800000000016,
"QED": 0.8582762846256006
} | C21H30N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)CCC(C)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc2c(n1)CCC(C)C2', ['8', '9']]] |
CC(=O)N(C)C1CCN(C(=O)c2cc(C)on2)CC1 | {
"ESOL (logS)": -3.3724701999999995,
"LogP": 1.06592,
"Molecular Weight": 265.313,
"QED": 0.8017924175582416
} | C13H19N3O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1 | {
"ESOL (logS)": -5.891083,
"LogP": 2.3392,
"Molecular Weight": 335.385,
"QED": 0.37737669554491593
} | C15H17N3O4S | ['[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(=S)NC1[13*]', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
Cc1csc(C(NC(=O)Nc2cc(C3CCC3)nn2C)C2CC2)n1 | {
"ESOL (logS)": -7.566878000000002,
"LogP": 3.7253200000000026,
"Molecular Weight": 345.4720000000001,
"QED": 0.8672299978448885
} | C17H23N5OS | ['[14*]c1nc(C)cs1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', '[15*]C1CCC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[4*]C([8*])[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1cc([14*])n(C)n1', '[1... |
COc1cccc(C2=NCC3(CN4CCC3CC4)O2)c1 | {
"ESOL (logS)": -3.9644896,
"LogP": 1.9364,
"Molecular Weight": 272.34799999999996,
"QED": 0.8248128570241735
} | C16H20N2O2 | ['[3*]OC', '[16*]c1cccc(C2=NCC3(CN4CCC3CC4)O2)c1'] | [['[3*]OC', '[16*]c1cccc(C2=NCC3(CN4CCC3CC4)O2)c1', ['3', '16']]] |
COc1ccc(C(=O)Nc2sccc2C(N)=O)cc1 | {
"ESOL (logS)": -5.4451424,
"LogP": 2.1079,
"Molecular Weight": 276.317,
"QED": 0.8969153543816097
} | C13H12N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sccc1[16*]', ['6', '16']]] |
CN(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)NC2(CCCC2)C1=O | {
"ESOL (logS)": -6.692762600000003,
"LogP": 2.8164000000000016,
"Molecular Weight": 384.26300000000026,
"QED": 0.812109039136069
} | C17H19Cl2N3O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
COc1ccccc1OCC(=O)N(C)C(C)c1ccccc1OC | {
"ESOL (logS)": -8.8786412,
"LogP": 3.302200000000002,
"Molecular Weight": 329.396,
"QED": 0.7818554260467518
} | C19H23NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]... |
CCC[C@@H]1C[C@@H]1NC(=O)c1cccn(Cc2cccc(C)c2)c1=O | {
"ESOL (logS)": -7.995183400000002,
"LogP": 3.123420000000002,
"Molecular Weight": 324.4240000000001,
"QED": 0.8873841328703609
} | C20H24N2O2 | ['[8*]CCC', '[15*][C@@H]1C[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]CCC', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C1C(Cl)=C(Nc2ccc(Cl)c(F)c2)C(=O)c2[nH]c(-c3ccncc3)nc21 | {
"ESOL (logS)": -6.7474310000000015,
"LogP": 4.205700000000002,
"Molecular Weight": 403.2000000000001,
"QED": 0.6844512559875414
} | C18H9Cl2FN4O2 | ['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1ccc(Cl)c(F)c1', '[16*]c1ccncc1'] | [['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']], ['[5*]NC1=C(Cl)C(=O)c2nc([14*])[nH]c2C1=O', '[16*]c1ccncc1', ['14', '16']]] |
CCc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)o1 | {
"ESOL (logS)": -7.948351600000001,
"LogP": 3.256400000000002,
"Molecular Weight": 303.35800000000006,
"QED": 0.8216687024362472
} | C17H21NO4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ... |
CCCCC1C(=O)N(C)CCN1C(=O)Nc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -6.4827172,
"LogP": 3.0326000000000004,
"Molecular Weight": 328.416,
"QED": 0.9056123448277144
} | C18H24N4O2 | ['[8*]CCCC', '[5*]N1CCN(C)C(=O)C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([1*])=O', '[5*]N1CCN(C)C(=O)C1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[8*]CCCC', '[5*]N1CCN(C)C(=O)C1[13*]', ['8', '13']]] |
O=C(Nc1nccs1)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -6.033596000000001,
"LogP": 2.9968000000000012,
"Molecular Weight": 270.26,
"QED": 0.9287341834783661
} | C11H8F2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)OC)cc2)C(=O)N1c1ccccc1CC | {
"ESOL (logS)": -12.356078000000007,
"LogP": 6.171800000000007,
"Molecular Weight": 500.6200000000003,
"QED": 0.2732316285288402
} | C29H28N2O4S | ['[8*]CC', '[7*]=C1S/C(=N\\c2ccccc2[16*])N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]OC', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=C1S/C(=N\\c2ccccc2[16*])N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]CC', '[7*]=C1S/C(=N\\c2ccccc2[16*])N([10*])C1=O', ['8', '16']], ['[8*]CC', '[16*]c1ccccc1... |
COc1ccc(OC)c(NC(=O)c2cc(-c3cc(F)ccc3OCC3CCCO3)[nH]n2)c1 | {
"ESOL (logS)": -10.516198800000002,
"LogP": 4.043100000000002,
"Molecular Weight": 441.45900000000023,
"QED": 0.5479042661913941
} | C23H24FN3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*... |
CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 | {
"ESOL (logS)": -6.130067600000005,
"LogP": 5.483800000000007,
"Molecular Weight": 380.52800000000013,
"QED": 0.7012158043086707
} | C25H32O3 | ['[16*]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21', ['15', '16']]] |
COC(=O)c1ccc2c(=O)[nH]c(Cc3ccccc3OC)nc2c1 | {
"ESOL (logS)": -5.8696162,
"LogP": 2.3091,
"Molecular Weight": 324.33600000000007,
"QED": 0.7448640960766941
} | C18H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1 | {
"ESOL (logS)": -5.305986200000001,
"LogP": 2.568740000000001,
"Molecular Weight": 326.4000000000001,
"QED": 0.8013113994704185
} | C18H22N4O2 | ['[3*]OC', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', ['8', '16']]] |
CC(=O)NCc1ccc(C(=O)Nc2cc(C(C)C)c(O)cc2C)s1 | {
"ESOL (logS)": -7.6035720000000016,
"LogP": 3.773920000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.7211299200067586
} | C18H22N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C(C)C', '[16*]c1cc([16*])c... |
CNC(=O)c1cn(C2CCCN(C(=O)OC(C)(C)C)C2)nn1 | {
"ESOL (logS)": -3.538205,
"LogP": 1.2096999999999996,
"Molecular Weight": 309.37,
"QED": 0.8866532066255643
} | C14H23N5O3 | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
C#CCN(CC#C)C(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl | {
"ESOL (logS)": -6.0626228,
"LogP": 2.1055,
"Molecular Weight": 344.21900000000005,
"QED": 0.7864230140224856
} | C14H11Cl2NO3S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)c(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)c(Cl)cc1Cl', ['6', '16']]] |
CC(COc1ccccc1)OC(=O)Nc1ccccc1 | {
"ESOL (logS)": -7.290797200000002,
"LogP": 3.702600000000002,
"Molecular Weight": 271.316,
"QED": 0.9015235486626181
} | C16H17NO3 | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCOC(=O)CNCc1c[nH]nc1-c1cccnc1 | {
"ESOL (logS)": -6.140213399999999,
"LogP": 1.1243999999999994,
"Molecular Weight": 260.297,
"QED": 0.7608676202093039
} | C13H16N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
CCNC(=O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1 | {
"ESOL (logS)": -4.5990666,
"LogP": 1.6643,
"Molecular Weight": 272.348,
"QED": 0.9095506808470187
} | C16H20N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)CCC2', ['10', '16']]] |
CCC(NC(=O)c1ccncc1)C(O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -7.413351800000001,
"LogP": 3.3424000000000014,
"Molecular Weight": 338.329,
"QED": 0.8788512545804827
} | C17H17F3N2O2 | ['[4*]C(CC)C([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C(CC)C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1 | {
"ESOL (logS)": -7.709106400000003,
"LogP": 4.460800000000003,
"Molecular Weight": 370.45200000000006,
"QED": 0.7370358439864303
} | C24H22N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1ccccc1=O)NCc1ncc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.208226,
"LogP": 1.8196999999999999,
"Molecular Weight": 309.325,
"QED": 0.7796543164824554
} | C17H15N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCCNC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 | {
"ESOL (logS)": -9.663071000000002,
"LogP": 4.710900000000003,
"Molecular Weight": 453.42000000000013,
"QED": 0.459027116255232
} | C24H18F3N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[14*]c1ccc2c([16*])c(=O)ccn2n1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc2c([16*])c(=O)ccn2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[16*]c1ccc(F)c([16*])c1', '[14*]c1ccc2c([16*])c(=O)ccn2n1', ['16'... |
Cc1cc(NC(=O)N2CCOC(C(N)=O)C2)ccc1F | {
"ESOL (logS)": -3.2708149999999994,
"LogP": 0.8521199999999997,
"Molecular Weight": 281.287,
"QED": 0.8425482426757753
} | C13H16FN3O3 | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']]] |
Nc1cc(-c2ccc(C(F)(F)F)cn2)c2cc[nH]c2n1 | {
"ESOL (logS)": -4.007386400000001,
"LogP": 3.225900000000001,
"Molecular Weight": 278.237,
"QED": 0.7177537529838645
} | C13H9F3N4 | ['[16*]c1cc(N)nc2[nH]ccc12', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1cc(N)nc2[nH]ccc12', ['14', '16']]] |
O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.3546762,
"LogP": 3.2733000000000008,
"Molecular Weight": 283.30600000000004,
"QED": 0.7717074134132541
} | C16H14FN3O | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCc1cc(C(=O)N(CCCO)C(C)C)sc1C | {
"ESOL (logS)": -7.4830516,
"LogP": 2.8519200000000007,
"Molecular Weight": 269.40999999999997,
"QED": 0.8624075256376353
} | C14H23NO2S | ['[8*]CC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCCO', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CC', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
CCc1cc(C(=O)Nc2nccn2-c2ccccc2)cs1 | {
"ESOL (logS)": -6.6753296,
"LogP": 3.7485000000000017,
"Molecular Weight": 297.38300000000004,
"QED": 0.7969543428990851
} | C16H15N3OS | ['[8*]CC', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccnc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])cs1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)O[C@@H]1C2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@](C)(O)C13OC2(C)C | {
"ESOL (logS)": -9.394806600000003,
"LogP": 3.622500000000003,
"Molecular Weight": 584.6180000000002,
"QED": 0.3920318938414833
} | C31H36O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C2C[C@H]([15*])[C@]3(C)[C@@H]([15*])[C@@H]([15*])C[C@](C)(O)C13OC2(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C2C[C@H]([15*])[C@]3(C)[C@@H]([15*])[C@@H]([15*])C[C@](C)(O)C13OC2(C)C', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C2C[C@H]... |
CCN(C)C(C(=O)Nc1ccc2c(c1)C(=O)NC2)c1ccccc1 | {
"ESOL (logS)": -6.828800200000001,
"LogP": 2.5615000000000006,
"Molecular Weight": 323.396,
"QED": 0.8888316364884661
} | C19H21N3O2 | ['[4*]CC', '[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(=O)N1CCc2ccccc21)c1ccnc2c1OCO2 | {
"ESOL (logS)": -4.3925308,
"LogP": 1.1293999999999995,
"Molecular Weight": 325.3240000000002,
"QED": 0.9148179410049637
} | C17H15N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[16*]c1ccnc2c1OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc2c1OCO2', ['6', '16']]] |
Cc1scc(C(=O)NN=C(S)NCC2CCCO2)c1-c1ccccc1 | {
"ESOL (logS)": -7.562531400000001,
"LogP": 3.4227200000000018,
"Molecular Weight": 375.5190000000001,
"QED": 0.32472831866984714
} | C18H21N3O2S2 | ['[16*]c1csc(C)c1[16*]', '[5*]NC(S)=NNC([6*])=O', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(S)=NNC([6*])=O', ['4', '5']], ['[5*]NC(S)=NNC([6*])=O', '[16*]c1csc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[16*]c1csc(C)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCC(F)(F)F)C1CSCN1S(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.766377,
"LogP": 1.5678,
"Molecular Weight": 372.3650000000001,
"QED": 0.8151632595492868
} | C12H12F4N2O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CSCC1[13*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N1CSCC1[13*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CSCC1[13*]', ['6', '13']]] |
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | {
"ESOL (logS)": -4.776739200000004,
"LogP": 3.6043000000000034,
"Molecular Weight": 374.5210000000002,
"QED": 0.6883369874013611
} | C23H34O4 | ['C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O'] | [] |
Cc1ccc(C2CC(O)C(O)C2NS(C)(=O)=O)cc1 | {
"ESOL (logS)": -3.4440726,
"LogP": 0.12191999999999986,
"Molecular Weight": 285.36500000000007,
"QED": 0.7361415945654304
} | C13H19NO4S | ['[16*]c1ccc(C)cc1', '[15*]C1CC(O)C(O)C1[15*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC(O)C(O)C1[15*]', ['5', '15']], ['[15*]C1CC(O)C(O)C1[15*]', '[16*]c1ccc(C)cc1', ['15', '16']]] |
O=C(CN1CCN(C(=O)c2ccco2)CC1)NCC(F)(F)F | {
"ESOL (logS)": -4.900571599999999,
"LogP": 0.7158999999999998,
"Molecular Weight": 319.28299999999996,
"QED": 0.8878626717302945
} | C13H16F3N3O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(CN(C)C)c4)cc3)c12 | {
"ESOL (logS)": -8.483532800000003,
"LogP": 4.638920000000002,
"Molecular Weight": 400.48600000000016,
"QED": 0.4555379353405344
} | C23H24N6O | ['[16*]c1ccnc2[nH]nc(C)c12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1ccnc2[nH]nc(C)c12', '[16*]... |
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