smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCCNc1cnccn1)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -6.375868400000001,
"LogP": 2.3636,
"Molecular Weight": 291.7420000000001,
"QED": 0.739031090833322
} | C13H14ClN5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnccn1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CC1CC(C)CN(C(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)C1 | {
"ESOL (logS)": -6.174270400000001,
"LogP": 1.9473999999999998,
"Molecular Weight": 399.5820000000002,
"QED": 0.7764139136786468
} | C18H29N3O3S2 | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
CC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1 | {
"ESOL (logS)": -5.896305,
"LogP": 1.6837999999999995,
"Molecular Weight": 315.40500000000003,
"QED": 0.6434880379671322
} | C9H9N5O2S3 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3c(F)cccc3F)cc21 | {
"ESOL (logS)": -10.648241000000002,
"LogP": 5.940300000000004,
"Molecular Weight": 455.4600000000002,
"QED": 0.3381966426734404
} | C28H19F2NO3 | ['[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', ['3', '16']], ['[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
C=C[C@@](C)(O)[C@@]1(C)C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 | {
"ESOL (logS)": -6.324536400000005,
"LogP": 5.103700000000005,
"Molecular Weight": 320.51700000000005,
"QED": 0.716942383162139
} | C21H36O2 | ['[8*][C@](C)(O)C=C', '[13*][C@@]1(C)C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1'] | [['[8*][C@](C)(O)C=C', '[13*][C@@]1(C)C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1', ['8', '13']]] |
OC(CNCc1cccs1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.693011800000001,
"LogP": 2.7326000000000006,
"Molecular Weight": 305.3990000000001,
"QED": 0.8916344088890766
} | C16H19NO3S | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
CC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O | {
"ESOL (logS)": -4.550970200000003,
"LogP": 4.652000000000005,
"Molecular Weight": 308.421,
"QED": 0.6987337071190797
} | C21H24O2 | ['CC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O'] | [] |
CCNC(=O)Cn1ccc(NC(=O)c2cc3ccccn3c2)n1 | {
"ESOL (logS)": -5.968584999999999,
"LogP": 1.5241999999999996,
"Molecular Weight": 311.345,
"QED": 0.7495393243128654
} | C16H17N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccn2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccn2c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']]] |
Cc1ccnc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 | {
"ESOL (logS)": -6.1853370000000005,
"LogP": 2.990820000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.9105403977190659
} | C17H17N3O2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(Cl)c3)sc21 | {
"ESOL (logS)": -10.584075200000004,
"LogP": 4.834000000000003,
"Molecular Weight": 491.39600000000013,
"QED": 0.40196221999301335
} | C23H20Cl2N2O4S | ['[9*]n1c(=O)c2c([16*])c([14*])sc2n(C)c1=O', '[8*]CCCO', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n(C)c1=O', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[8*]CCCO', '[9*]n1c(=O)c2c([16*])c([14*])sc2n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2c([16*])c([14*])sc2n(C)c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(NCc1ccc(C(O)c2cccs2)s1)NC1CCCC1 | {
"ESOL (logS)": -7.453041400000001,
"LogP": 3.6331000000000016,
"Molecular Weight": 336.48200000000014,
"QED": 0.7805847590891708
} | C16H20N2O2S2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[8*]C([8*])O', '[14*]c1cccs1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[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*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C([8*])O', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C([8*])O', '[14*]c1cccs1', ['8', '14... |
COc1cc(Cl)c(C)cc1NC(=O)c1ccc(CNC(N)=O)cc1 | {
"ESOL (logS)": -7.239273000000001,
"LogP": 3.0776200000000005,
"Molecular Weight": 347.8020000000001,
"QED": 0.7754342847028605
} | C17H18ClN3O3 | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([... |
O=C(O)CCCCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1-c1ccccc1 | {
"ESOL (logS)": -16.1127296,
"LogP": 7.699400000000007,
"Molecular Weight": 452.5980000000001,
"QED": 0.224069947323134
} | C30H32N2O2 | ['[8*]CCCCCCCCC(=O)O', '[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CCCCCCCCC(=O)O', '[9*]n1c([14*])nc([14*])c1[14*]', ['8', '9']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)Nc1cc(F)c(S(=O)(=O)N(C)CC2CCC2)c(F)c1 | {
"ESOL (logS)": -6.813300400000001,
"LogP": 2.3438,
"Molecular Weight": 332.3720000000001,
"QED": 0.8998944460510653
} | C14H18F2N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cc([16*])cc1F', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(F)cc([16*])cc1F', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cc([16*])cc1F', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1 | {
"ESOL (logS)": -6.161973600000001,
"LogP": 3.924780000000002,
"Molecular Weight": 305.381,
"QED": 0.690013095383218
} | C19H19N3O | ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(-c2csc(N/N=C(\C)c3cc4ccccc4oc3=O)n2)c1 | {
"ESOL (logS)": -8.438558400000003,
"LogP": 4.761200000000004,
"Molecular Weight": 391.4520000000001,
"QED": 0.301461727682739
} | C21H17N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1csc(N/N=C(\\C)c2cc3ccccc3oc2=O)n1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1csc(N/N=C(\\C)c2cc3ccccc3oc2=O)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Fc1ccc(OC2CCN(CCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1 | {
"ESOL (logS)": -12.014507000000005,
"LogP": 5.971900000000006,
"Molecular Weight": 444.55000000000024,
"QED": 0.363710972329393
} | C28H29FN2O2 | ['[16*]c1ccc(F)cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[4*]C[... |
CC(C)(C)OC(=O)NC(C(=O)Nc1nncs1)c1ccccc1 | {
"ESOL (logS)": -6.0731242000000005,
"LogP": 2.7426000000000004,
"Molecular Weight": 334.40100000000007,
"QED": 0.8965422075334796
} | C15H18N4O3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ... |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccccc43)cc2)cc1 | {
"ESOL (logS)": -10.136557000000003,
"LogP": 4.7847000000000035,
"Molecular Weight": 543.5800000000003,
"QED": 0.3225172385801584
} | C28H22FN5O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[8*]CN1C(=O)/C(=N\\c2ccc([16*])cc2)c2ccccc21', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]N[5*]', '[8*]CN1C(=O)/C(=N\\c2ccc([16*])cc2)c2ccccc21', ['5', '16']], ['[8*]CN1C(=O)/C(=N\\c2ccc([16*])cc2)c2ccccc21', '[16*]c1cccc(F)c1', ['8', '16']]] |
COCCNC(=O)Cn1nc2ncccn2c1=O | {
"ESOL (logS)": -3.721493200000001,
"LogP": -1.3463999999999985,
"Molecular Weight": 251.246,
"QED": 0.6636745868994515
} | C10H13N5O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ncccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ncccn2c1=O', ['8', '9']]] |
COc1cc(O)c2c(c1)CCC21C=CC(=O)CC1 | {
"ESOL (logS)": -3.408055,
"LogP": 2.5039000000000007,
"Molecular Weight": 244.28999999999994,
"QED": 0.8252517881494317
} | C15H16O3 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)CCC21C=CC(=O)CC1'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)CCC21C=CC(=O)CC1', ['3', '16']]] |
Cn1c(/C(C#N)=C(\O)c2cccc(F)c2)nc2ccccc21 | {
"ESOL (logS)": -5.1157026000000005,
"LogP": 3.6622800000000018,
"Molecular Weight": 293.30100000000004,
"QED": 0.5790645404235664
} | C17H12FN3O | ['[7*]=C(C#N)c1nc2ccccc2n1C', '[7*]=C(O)c1cccc(F)c1'] | [['[7*]=C(C#N)c1nc2ccccc2n1C', '[7*]=C(O)c1cccc(F)c1', ['7', '7']]] |
CC(NC(=O)c1ccccc1)C(=O)Oc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -5.9478266,
"LogP": 2.2952,
"Molecular Weight": 338.36300000000006,
"QED": 0.6616460977969962
} | C19H18N2O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1 | {
"ESOL (logS)": -9.560914,
"LogP": 2.9274000000000013,
"Molecular Weight": 379.4600000000001,
"QED": 0.42042445976370413
} | C22H25N3O3 | ['[8*]CC', '[4*]CC(=O)N/N=C(\\C)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC(=O)N/N=C(\\C)c1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', ['7', '7']], ['[8*]CC', '[4*]CC(=O)N/N=C(\\C)c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(CCNCCS(C)(=O)=O)c(C)c1Br | {
"ESOL (logS)": -6.4591959999999995,
"LogP": 0.8966400000000003,
"Molecular Weight": 324.24399999999997,
"QED": 0.7898250297682248
} | C10H18BrN3O2S | ['[9*]n1nc(C)c(Br)c1C', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CCS(C)(=O)=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']]] |
COc1ccc(NC(=O)CCC(=O)OC2CCC(C)C(C)C2)cc1 | {
"ESOL (logS)": -8.399787600000002,
"LogP": 3.7818000000000023,
"Molecular Weight": 333.42800000000005,
"QED": 0.8046914945811329
} | C19H27NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[15*]C1CCC(C)C(C)C1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC(C)C(C)C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1cc(NC(=O)C2CCCN2C(=O)CC(C)C)no1 | {
"ESOL (logS)": -5.435838599999999,
"LogP": 1.9586199999999998,
"Molecular Weight": 279.34,
"QED": 0.9137681901917808
} | C14H21N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
O=C1c2[nH]ncc2C2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.773910000000001,
"LogP": 2.5439000000000007,
"Molecular Weight": 351.81500000000005,
"QED": 0.90079913519992
} | C15H14ClN3O3S | ['[5*]N1C2CCCC1c1cn[nH]c1C2=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]N1C2CCCC1c1cn[nH]c1C2=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
COc1cc(C(=O)C(C)Oc2ccccc2N)c(OC)cc1C | {
"ESOL (logS)": -7.883398400000001,
"LogP": 3.244620000000001,
"Molecular Weight": 315.3690000000001,
"QED": 0.6543012688054625
} | C18H21NO4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*]C(C)C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1N', '[3*]OC'] | [['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]C(C)C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
COc1ccc(C2(NC(=O)Nc3nncs3)CCCC2)cc1 | {
"ESOL (logS)": -6.288843400000001,
"LogP": 3.1377000000000015,
"Molecular Weight": 318.40200000000016,
"QED": 0.9077854884080496
} | C15H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1cc(C(O)c2ccc(Cl)cc2)cc2c1NC(=O)C2C | {
"ESOL (logS)": -5.311996200000001,
"LogP": 3.785720000000002,
"Molecular Weight": 301.7730000000001,
"QED": 0.8864870432368946
} | C17H16ClNO2 | ['[16*]c1cc(C)c2c(c1)C(C)C(=O)N2', '[8*]C([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[8*]C([8*])O', '[16*]c1cc(C)c2c(c1)C(C)C(=O)N2', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1 | {
"ESOL (logS)": -6.083398600000001,
"LogP": 1.7225999999999997,
"Molecular Weight": 288.41300000000007,
"QED": 0.7826804703761987
} | C13H24N2O3S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']]] |
CN(CC(=O)O)C1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 | {
"ESOL (logS)": -6.224396600000002,
"LogP": 1.9747000000000008,
"Molecular Weight": 415.5380000000002,
"QED": 0.8100167182176801
} | C22H33N5O3 | ['[5*]N([5*])C', '[4*]CC(=O)O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CCN([5*])C2', ['1', '5']], ['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
S=C(NCCc1ccccc1)Nc1cccc2cnccc12 | {
"ESOL (logS)": -6.813273400000002,
"LogP": 3.7639000000000022,
"Molecular Weight": 307.4220000000001,
"QED": 0.7196356420946123
} | C18H17N3S | ['[5*]NC(=S)N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cccc2cnccc12'] | [['[4*]CC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CCCN(C(=O)c2csc(Nc3ccccn3)n2)C1 | {
"ESOL (logS)": -5.525792600000001,
"LogP": 3.1538000000000004,
"Molecular Weight": 302.4030000000001,
"QED": 0.9459405198503413
} | C15H18N4OS | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
NS(=O)(=O)c1ccc(CCNc2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -6.3310954,
"LogP": 1.9317999999999995,
"Molecular Weight": 328.397,
"QED": 0.7455725025879593
} | C16H16N4O2S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC(C)(C)n1ncc2c1NC(=O)CC2c1c(F)cccc1F | {
"ESOL (logS)": -4.344985600000001,
"LogP": 3.3904000000000023,
"Molecular Weight": 305.328,
"QED": 0.8775908245789816
} | C16H17F2N3O | ['[8*]C(C)(C)C', '[9*]n1ncc2c1NC(=O)CC2c1c(F)cccc1F'] | [['[8*]C(C)(C)C', '[9*]n1ncc2c1NC(=O)CC2c1c(F)cccc1F', ['8', '9']]] |
COc1ccc(OC(F)F)c(CN2CCC3(C2)OCCO3)c1 | {
"ESOL (logS)": -6.5795612000000006,
"LogP": 2.2454,
"Molecular Weight": 315.31600000000003,
"QED": 0.833314734032839
} | C15H19F2NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC(F)F', '[4*]C[8*]', '[5*]N1CCC2(C1)OCCO2'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(C1)OCCO2', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1F | {
"ESOL (logS)": -6.0016874,
"LogP": 1.3933399999999998,
"Molecular Weight": 319.336,
"QED": 0.8721883828929875
} | C16H18FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
CCN(CC)CC(O)c1cc(Cl)cc2ccc(-c3ccc(Cl)cc3)nc12 | {
"ESOL (logS)": -9.947615200000001,
"LogP": 5.5838000000000045,
"Molecular Weight": 389.32600000000014,
"QED": 0.5976495452473034
} | C21H22Cl2N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC([8*])O', '[14*]c1ccc2cc(Cl)cc([16*])c2n1', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1ccc2cc(Cl)cc([16*])c2n1', ['8', '16']], ['[14*]c1ccc2cc(Cl)cc([16*])c2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(OCCc1ccc2c(c1)OCO2)N(c1ccccc1)C1CN2CCC1CC2 | {
"ESOL (logS)": -7.983696200000003,
"LogP": 3.6952000000000025,
"Molecular Weight": 394.47100000000023,
"QED": 0.7741243124775519
} | C23H26N2O4 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[15*]C1CN2CCC1CC2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(NCCc1nc2cccnc2n1-c1ccccc1)C1CC1 | {
"ESOL (logS)": -6.677683800000001,
"LogP": 2.4892000000000003,
"Molecular Weight": 306.36900000000014,
"QED": 0.7876002461448063
} | C18H18N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(COc2ccc(C(C)=O)c(OC(CCC(=O)O)c3ccccc3)c2)cc1 | {
"ESOL (logS)": -13.718696600000005,
"LogP": 5.461700000000005,
"Molecular Weight": 434.48800000000017,
"QED": 0.4035810919655751
} | C26H26O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[4*]C([8*])CCC(=O)O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])CCC(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['... |
N#CCC1CCCc2c1cnn2-c1c(F)cccc1F | {
"ESOL (logS)": -5.011343600000002,
"LogP": 3.4840800000000023,
"Molecular Weight": 273.286,
"QED": 0.8401449932577975
} | C15H13F2N3 | ['[9*]n1ncc2c1CCCC2CC#N', '[16*]c1c(F)cccc1F'] | [['[9*]n1ncc2c1CCCC2CC#N', '[16*]c1c(F)cccc1F', ['9', '16']]] |
N#Cc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -4.4544332,
"LogP": 2.6520800000000007,
"Molecular Weight": 289.29400000000004,
"QED": 0.7600801519642106
} | C17H11N3O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']]] |
Cc1noc(C)c1NC(=O)c1csc(-c2cnn(C)c2)n1 | {
"ESOL (logS)": -4.9252176,
"LogP": 2.40074,
"Molecular Weight": 303.34700000000004,
"QED": 0.8026388368253803
} | C13H13N5O2S | ['[16*]c1c(C)noc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CS(=O)(=O)NCCCNC(=O)C1CC1c1ccc(F)cc1F | {
"ESOL (logS)": -7.4587004,
"LogP": 1.1237999999999997,
"Molecular Weight": 332.372,
"QED": 0.7350175032994324
} | C14H18F2N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
Brc1ccc(C2=N[C@@H](Cc3ccccc3)CO2)cc1 | {
"ESOL (logS)": -6.305863600000001,
"LogP": 3.837200000000002,
"Molecular Weight": 316.19800000000004,
"QED": 0.8430201295730393
} | C16H14BrNO | ['[13*][C@H]1COC(c2ccc(Br)cc2)=N1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*][C@H]1COC(c2ccc(Br)cc2)=N1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1cccc(S(=O)(=O)NCC(C)Oc2ccccc2)c1 | {
"ESOL (logS)": -8.4171858,
"LogP": 2.6350000000000007,
"Molecular Weight": 333.409,
"QED": 0.7907237499355751
} | C17H19NO4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -5.013884599999999,
"LogP": 1.4699,
"Molecular Weight": 250.29799999999992,
"QED": 0.8230176106328223
} | C13H18N2O3 | ['[6*]C(=O)CCC', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(=O)CCC', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
CCc1ccccc1OCC(=O)Oc1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -7.9036226,
"LogP": 3.1918000000000006,
"Molecular Weight": 313.353,
"QED": 0.6568657652522512
} | C18H19NO4 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', [... |
Cc1[nH]cnc1C(=O)N/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.731842400000001,
"LogP": 1.99562,
"Molecular Weight": 407.83900000000006,
"QED": 0.6501380955105631
} | C16H14ClN5O4S | ['[14*]c1nc[nH]c1C', '[6*]C(=O)N/N=C1\\SC([13*])C(=O)N1[10*]', '[8*]CC(=O)O', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)N/N=C1\\SC([13*])C(=O)N1[10*]', '[14*]c1nc[nH]c1C', ['6', '14']], ['[8*]CC(=O)O', '[6*]C(=O)N/N=C1\\SC([13*])C(=O)N1[10*]', ['8', '13']], ['[6*]C(=O)N/N=C1\\SC([13*])C(=O)N1[10*]', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
CC(C)(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -5.018893200000001,
"LogP": 2.4648000000000003,
"Molecular Weight": 269.366,
"QED": 0.9164552596928248
} | C13H19NO3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']]] |
Cc1cccc(-c2noc(CCCC(=O)O)n2)c1 | {
"ESOL (logS)": -6.2818108,
"LogP": 2.4523199999999994,
"Molecular Weight": 246.26599999999996,
"QED": 0.8764086022726163
} | C13H14N2O3 | ['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[8*]CCCC(=O)O'] | [['[8*]CCCC(=O)O', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCCC(=O)Nc1ncc(-c2cccc(Cl)c2)c(-c2ccccc2)n1 | {
"ESOL (logS)": -8.735027400000002,
"LogP": 5.202600000000004,
"Molecular Weight": 351.83700000000005,
"QED": 0.6866783626602951
} | C20H18ClN3O | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
O=C(c1ccco1)N1CCc2ncnc(NCc3ccccn3)c2CC1 | {
"ESOL (logS)": -5.964393800000001,
"LogP": 2.3177000000000003,
"Molecular Weight": 349.3940000000001,
"QED": 0.7780885770089088
} | C19H19N5O2 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCc2ncnc([14*])c2CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ncnc([14*])c2CC1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1cccc(CSc2ncc(CO)n2CC(=O)NC2CC2)c1 | {
"ESOL (logS)": -8.033407799999999,
"LogP": 2.25472,
"Molecular Weight": 331.4410000000001,
"QED": 0.7638414550433787
} | C17H21N3O2S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])cnc1[14*]', '[8*]CO', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])cnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*]... |
Nc1ncnc2c1CCN2[C@@H]1O[C@H](CSCCC(N)C(=O)O)C[C@H]1O | {
"ESOL (logS)": -6.0949834,
"LogP": -0.5675999999999983,
"Molecular Weight": 369.44700000000006,
"QED": 0.4605225303850493
} | C15H23N5O4S | ['[5*]N1CCc2c(N)ncnc21', '[13*][C@@H]1C[C@@H](O)[C@H]([13*])O1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CCC(N)C(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCc2c(N)ncnc21', '[13*][C@@H]1C[C@@H](O)[C@H]([13*])O1', ['5', '13']], ['[4*]C[8*]', '[13*][C@@H]1C[C@@H](O)[C@H]([13*])O1', ['8', '13']]] |
O=C(Nc1nncs1)c1c[nH]nc1-c1ccccc1F | {
"ESOL (logS)": -4.852977,
"LogP": 2.3196000000000003,
"Molecular Weight": 289.295,
"QED": 0.7747246296204914
} | C12H8FN5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(CNC(=O)N(Cc1ccc(Cl)cc1)C1CC1)N1CCCC1 | {
"ESOL (logS)": -7.085109000000002,
"LogP": 2.636400000000001,
"Molecular Weight": 335.8350000000002,
"QED": 0.8989785711071235
} | C17H22ClN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8'... |
C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)c(C)c2)CC1 | {
"ESOL (logS)": -5.501592600000002,
"LogP": 1.2766200000000016,
"Molecular Weight": 327.3100000000002,
"QED": 0.8313688154731864
} | C16H27BrN2+2 | ['[5*][NH2+]C', '[15*]C1CCC([15*])CC1', '[5*][NH+]([5*])C', '[4*]C[8*]', '[16*]c1ccc(Br)c(C)c1'] | [['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH2+]C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*][NH+]([5*])C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(Br)c(C)c1', ['8', '16']]] |
Cc1ccc2nc(/C=C3\NC(=O)CS3)[nH]c2c1C | {
"ESOL (logS)": -3.332789,
"LogP": 2.34114,
"Molecular Weight": 259.334,
"QED": 0.8261318495435436
} | C13H13N3OS | ['Cc1ccc2nc(/C=C3\\NC(=O)CS3)[nH]c2c1C'] | [] |
O=C(NCCCc1nc(-c2ccc(F)cc2)no1)c1ccoc1 | {
"ESOL (logS)": -7.622603800000001,
"LogP": 2.8313000000000015,
"Molecular Weight": 315.3040000000001,
"QED": 0.7073993205314999
} | C16H14FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOc1ncccc1Cn1cc(-c2ccc(CO)o2)nn1 | {
"ESOL (logS)": -6.7935836,
"LogP": 1.8724000000000003,
"Molecular Weight": 300.318,
"QED": 0.7476417600361777
} | C15H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[14*]c1ccc([14*])o1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CO', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cc([14*])nn1', '[14*]c1ccc([14*])o1', ['14', '14']]] |
COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4c(F)cccc4Cl)ccc3n2)cc1 | {
"ESOL (logS)": -10.623006200000003,
"LogP": 6.269120000000004,
"Molecular Weight": 449.913,
"QED": 0.3639154078405922
} | C25H21ClFN3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16'... |
COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -9.932271200000002,
"LogP": 4.006200000000003,
"Molecular Weight": 438.4460000000001,
"QED": 0.654104327659479
} | C22H25F3N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)[C@H]([15*])C[C@H]1[13*]', '[5*]N(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[10*]N1C(=O)[C@H]([15*])C[C@H]1[13*]', ['5', '15']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]([15*])C[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*... |
COC(=O)C=C(C)c1ccc(-c2ccccn2)cc1 | {
"ESOL (logS)": -5.527153200000001,
"LogP": 3.3249000000000013,
"Molecular Weight": 253.30100000000002,
"QED": 0.6218711534082074
} | C16H15NO2 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C(C)c1ccc([16*])cc1', '[14*]c1ccccn1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C(C)c1ccc([16*])cc1', ['7', '7']], ['[14*]c1ccccn1', '[7*]=C(C)c1ccc([16*])cc1', ['14', '16']]] |
CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=... | {
"ESOL (logS)": -37.133086399999996,
"LogP": -16.56179999999998,
"Molecular Weight": 2549.8419999999974,
"QED": 0.01079995317193718
} | C107H165N35O34S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H]([15*])CSSC[C@H]([13*])NC(=O)CNC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]CCCN=C(N)N', '[8*]CC(=O)O', '[8*][C@@H](C... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ... |
CCc1ccsc1C(=O)NCC1CN(C)CCO1 | {
"ESOL (logS)": -4.9976354,
"LogP": 1.3709000000000002,
"Molecular Weight": 268.38199999999995,
"QED": 0.8965544189698332
} | C13H20N2O2S | ['[8*]CC', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN(C)CCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[13*]C1CN(C)CCO1', ['8', '13']], ['[8*]CC', '[14*]c1sccc1[16*]', ['8', '16']]] |
CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)cn3)oc2c1 | {
"ESOL (logS)": -11.618558600000004,
"LogP": 5.668000000000005,
"Molecular Weight": 443.5030000000002,
"QED": 0.37766850445117695
} | C26H25N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccc([16*])cc2o1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']... |
O=C(NCCc1ccccn1)C1CC12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 | {
"ESOL (logS)": -8.283047600000003,
"LogP": 3.7016000000000027,
"Molecular Weight": 431.45800000000014,
"QED": 0.7854095688769162
} | C23H24F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[5*]N1CCC2(CC1)CC2[15*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2[15*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(F)(F)F'... |
O=C1Nc2ccccc2/C1=C1/Nc2ncccc2C1=O | {
"ESOL (logS)": -2.3697032,
"LogP": 2.0532,
"Molecular Weight": 263.256,
"QED": 0.7135509100339188
} | C15H9N3O2 | ['[7*]=C1C(=O)Nc2ccccc21', '[7*]=C1Nc2ncccc2C1=O'] | [['[7*]=C1C(=O)Nc2ccccc21', '[7*]=C1Nc2ncccc2C1=O', ['7', '7']]] |
CC(=O)N1CCN(CC(O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -4.1738762000000005,
"LogP": 1.19252,
"Molecular Weight": 262.35300000000007,
"QED": 0.8897165432637488
} | C15H22N2O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C=CCCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC | {
"ESOL (logS)": -10.808856400000003,
"LogP": 2.9487000000000014,
"Molecular Weight": 339.86700000000013,
"QED": 0.39050986950119587
} | C17H26ClN3O2 | ['[4*]CCC=C', '[3*]O[3*]', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1... |
CS(=O)(=O)Nc1ccc(OP(=O)(Oc2ccc(NS(C)(=O)=O)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl | {
"ESOL (logS)": -12.328922000000002,
"LogP": 3.202800000000001,
"Molecular Weight": 623.0900000000001,
"QED": 0.3380793561010319
} | C23H32ClN4O8PS2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[1*]C([6*])=O', '[13*]C1CCCN1', 'Cl'] | [['[1*]C([6*])=O', '[3*]OP(=O)(O[3*])C1CCCN1[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]... |
CC(=O)N1CCN(CC(O)COc2ccc(OCc3ccccc3)cc2)CC1 | {
"ESOL (logS)": -9.1144732,
"LogP": 2.1693999999999996,
"Molecular Weight": 384.4760000000001,
"QED": 0.7558506977735819
} | C22H28N2O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc... |
NC(=O)c1ccc(Cl)c(NCc2cncnc2)c1 | {
"ESOL (logS)": -5.19257,
"LogP": 1.8409999999999997,
"Molecular Weight": 262.7,
"QED": 0.880971395630076
} | C12H11ClN4O | ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cncnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cncnc1', ['8', '16']]] |
O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl | {
"ESOL (logS)": -9.455218000000002,
"LogP": 4.497000000000003,
"Molecular Weight": 420.34000000000015,
"QED": 0.7005554230166797
} | C21H23Cl2N3O2 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1cccnc1', '[5*]N([5*])[5*]', '[1*]C(=O)CCl', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(O)cc1)CC2 | {
"ESOL (logS)": -8.4738448,
"LogP": 2.6747000000000005,
"Molecular Weight": 370.44900000000007,
"QED": 0.6530191706461655
} | C21H26N2O4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c(O)cc2C1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c(O)cc2C1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCc2cc([16*])c(O)cc2C1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
Cc1cnc(C(=O)N2CCC(n3cnc4cccnc43)CC2)cn1 | {
"ESOL (logS)": -4.1871290000000005,
"LogP": 2.00702,
"Molecular Weight": 322.3720000000001,
"QED": 0.72108725917322
} | C17H18N6O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cnc2cccnc21'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[9*]n1cnc2cccnc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCOc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1OC | {
"ESOL (logS)": -8.230694000000003,
"LogP": 3.6578000000000026,
"Molecular Weight": 329.40000000000015,
"QED": 0.8781966066523378
} | C18H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1nccc... |
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C(N)=O)cnc32)cc1Nc1ccc2ncoc2c1 | {
"ESOL (logS)": -9.712695800000002,
"LogP": 2.638,
"Molecular Weight": 518.5090000000004,
"QED": 0.2406467560044556
} | C25H23FN8O4 | ['[4*]C[C@@H](F)C(C)(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[9*]n1ncc2cc([16*])cnc21', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc2ncoc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](F)C(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncoc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '16']], ['[6*]C(N)=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '... |
c1ccc(CN2CCOCC2c2nccc(NCC3CC3)n2)nc1 | {
"ESOL (logS)": -7.263789200000001,
"LogP": 2.2670000000000003,
"Molecular Weight": 325.4160000000001,
"QED": 0.8788927298535278
} | C18H23N5O | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccnc([14*])n1', ['13', '14']]] |
O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1cccnc1 | {
"ESOL (logS)": -7.8715246000000025,
"LogP": 4.576100000000003,
"Molecular Weight": 416.8680000000001,
"QED": 0.5099609832342408
} | C23H17ClN4O2 | ['[10*]N1C(=O)c2[nH]nc([14*])c2C1c1cccc(Cl)c1', '[16*]c1ccccc1O', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2[nH]nc([14*])c2C1c1cccc(Cl)c1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[10*]N1C(=O)c2[nH]nc([14*])c2C1c1cccc(Cl)c1', '[16*]c1ccccc1O', ['14', '16']]] |
COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC | {
"ESOL (logS)": -9.775961400000003,
"LogP": 3.8216800000000024,
"Molecular Weight": 474.5650000000003,
"QED": 0.2059870027999318
} | C26H30N6O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([4*])C(C)(C)C', '[5*]NC(=NC#N)N[5*]', '[16*]c1cccc2ncccc12', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[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([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(C)(C)C', '[5*]NC(=NC#N)N[5*]', ['4', '5']], ['[5*]NC(=NC#N)N[5*]', '[16*]c1cccc2ncccc12', ['5', '... |
NC(=S)N/N=C\c1ccccc1Cl | {
"ESOL (logS)": -3.3303695999999996,
"LogP": 1.5071,
"Molecular Weight": 213.693,
"QED": 0.4449424344087837
} | C8H8ClN3S | ['NC(=S)N/N=C\\c1ccccc1Cl'] | [] |
O=C1NCC(C(=O)NCc2ccc(COc3ccccc3)cc2)N1 | {
"ESOL (logS)": -6.886097599999999,
"LogP": 1.5631999999999997,
"Molecular Weight": 325.368,
"QED": 0.7540214478060991
} | C18H19N3O3 | ['[13*]C1CNC(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CNC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
CC(Sc1ncn[nH]1)C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.7808492000000005,
"LogP": 2.577400000000001,
"Molecular Weight": 282.75600000000003,
"QED": 0.8457461530717557
} | C11H11ClN4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[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*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
CCN1CCN(C(=O)C(C)Sc2nnc(SC)s2)CC1 | {
"ESOL (logS)": -6.3395850000000005,
"LogP": 1.9046999999999996,
"Molecular Weight": 332.5200000000001,
"QED": 0.7678072805023476
} | C12H20N4OS3 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]SC'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COC(=O)CCNC(=O)C(N)c1ccccc1C | {
"ESOL (logS)": -5.1205432,
"LogP": 0.6741200000000006,
"Molecular Weight": 250.29800000000003,
"QED": 0.7526709453074455
} | C13H18N2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1C', ['8', '16']]] |
COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cccc2s1 | {
"ESOL (logS)": -9.603308600000002,
"LogP": 4.8056000000000045,
"Molecular Weight": 423.5130000000001,
"QED": 0.44670029949563544
} | C23H22FN3O2S | ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[14*]c1nc2c(F)cccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(F)cccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
N#CCc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -7.9148312,
"LogP": 3.0641800000000012,
"Molecular Weight": 349.419,
"QED": 0.6915588428275685
} | C18H15N5OS | ['[8*]CC#N', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnc([14*])n1', ['11', '14']]] |
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1 | {
"ESOL (logS)": -9.950599600000004,
"LogP": 6.443120000000006,
"Molecular Weight": 605.0699999999999,
"QED": 0.24585513608923693
} | C31H30ClFN6O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N[C@H]1CCC[C@@H](C)C(=O)Nc2cc([16*])ccc2-c2ccnc1c2', '[1*]C([6*])=O', '[9*]n1cnc([14*])c1C', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1CCC[C@@H](C)C(=O)Nc2cc([16*])ccc2-c2ccnc1c2', ['1', '5']], ['[5*]N[5*]', '[5*]N[C@H]1CCC[C@@H](C)C(=O)Nc2cc([16*])ccc2-c2ccnc1c2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1C', ['6', '14']], ['[9... |
CCOCC(=O)NNC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 | {
"ESOL (logS)": -7.110625199999999,
"LogP": 1.6756999999999997,
"Molecular Weight": 371.4410000000001,
"QED": 0.6731283139009733
} | C19H25N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)NNC(=O)C[4*]', '[5*]N[C@H]1CCCc2c1cnn2[9*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)NNC(=O)C[4*]', '[5*]N[C@H]1CCCc2c1cnn2[9*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)NNC(=O)C[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N[C@H]1CCCc2c1cnn2[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1C[C@@H](C)CN(c2ccc(N)cc2)C1 | {
"ESOL (logS)": -3.3819584000000003,
"LogP": 2.751100000000001,
"Molecular Weight": 204.317,
"QED": 0.7126632622457019
} | C13H20N2 | ['[5*]N1C[C@H](C)C[C@@H](C)C1', '[16*]c1ccc(N)cc1'] | [['[5*]N1C[C@H](C)C[C@@H](C)C1', '[16*]c1ccc(N)cc1', ['5', '16']]] |
N=C(NOC(=O)C1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -3.7393416999999993,
"LogP": 2.0350699999999997,
"Molecular Weight": 247.29799999999997,
"QED": 0.4761447212823016
} | C13H17N3O2 | ['[3*]ONC(=N)c1ccncc1', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]ONC(=N)c1ccncc1', ['1', '3']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
COc1cc(SC)ccc1C(=O)OCc1c(C)noc1C | {
"ESOL (logS)": -7.178432400000002,
"LogP": 3.378940000000002,
"Molecular Weight": 307.37100000000004,
"QED": 0.6231542317480641
} | C15H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']]] |
Cc1ccc(C2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])C(c3ccco3)C2(C#N)C#N)cc1 | {
"ESOL (logS)": -9.124275600000004,
"LogP": 4.772080000000004,
"Molecular Weight": 500.94600000000025,
"QED": 0.2785219808624944
} | C26H21ClN6O3 | ['[16*]c1ccc(C)cc1', '[5*]N1CCN2C1=C([N+](=O)[O-])C([15*])C(C#N)(C#N)C2[13*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCN2C1=C([N+](=O)[O-])C([15*])C(C#N)(C#N)C2[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[5*]N1CCN2C1=C([N+](=O)[O-])C([15*])C(C#N)(C#N)C2[13*]', '[16*]c1ccc(C)cc1', ['13', '16']], ['[14*]c1ccco1', '[5*]N1CCN2C1=C([N+](=O)[O-])C([15*])C(C#N)(C#N)C2[13*]', ['14', '15']]] |
Cc1cc(CNc2nc(C3CC3)nc(Cl)c2C)on1 | {
"ESOL (logS)": -6.163540800000002,
"LogP": 3.2243400000000015,
"Molecular Weight": 278.743,
"QED": 0.8701039779270805
} | C13H15ClN4O | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c(C)c(Cl)n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)c(Cl)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[14*]c1nc([14*])c(C)c(Cl)n1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 | {
"ESOL (logS)": -6.220385800000002,
"LogP": 3.631700000000002,
"Molecular Weight": 408.4540000000002,
"QED": 0.5270341491723254
} | C23H24N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@H]1Nc2ccccc2NC2=C1C(=O)[C@H]([15*])[C@H](C)C2', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[13*][C@H]1Nc2ccccc2NC2=C1C(=O)[C@H]([15*])[C@H](C)C2', ['6', '15']], ['[13*][C@H]1Nc2ccccc2NC2=C1C(=O)[C@H]([15*])[C@H](C)C2', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
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