smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(N1CCCCC1)n1cncn1 | {
"ESOL (logS)": -1.1545312000000003,
"LogP": 0.7321000000000002,
"Molecular Weight": 180.21100000000004,
"QED": 0.5911100538941095
} | C8H12N4O | ['[1*]C(=O)n1cncn1', '[5*]N1CCCCC1'] | [['[1*]C(=O)n1cncn1', '[5*]N1CCCCC1', ['1', '5']]] |
COC(=O)CC(NC1CC1)C(=O)c1ccc(Cl)c(C)c1 | {
"ESOL (logS)": -7.368085799999999,
"LogP": 2.5148200000000003,
"Molecular Weight": 295.766,
"QED": 0.6470662672416305
} | C15H18ClNO3 | ['[3*]OC', '[1*]C(=O)CC([4*])C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc(Cl)c(C)c1'] | [['[1*]C(=O)CC([4*])C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC([4*])C([6*])=O', '[16*]c1ccc(Cl)c(C)c1', ['6', '16']]] |
O=C(CNC(=O)N(Cc1cccc(F)c1)C1CC1)N1CCCCC1 | {
"ESOL (logS)": -6.991809400000002,
"LogP": 2.512200000000001,
"Molecular Weight": 333.4070000000002,
"QED": 0.9000709323271935
} | C18H24FN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['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*]c1cccc(F)c1', ['8'... |
CC(C)(C)C(=O)Nc1cccc(NC(=O)NCCO)c1 | {
"ESOL (logS)": -5.194457999999999,
"LogP": 1.7849999999999995,
"Molecular Weight": 279.34,
"QED": 0.67693266125005
} | C14H21N3O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1 | {
"ESOL (logS)": -7.968431200000004,
"LogP": 3.744220000000003,
"Molecular Weight": 527.6730000000005,
"QED": 0.5145310842297666
} | C30H37N7O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])nc1[14*]', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1', '[5*]N1c2cc([16*])ccc2N(C)C(=O)[C@H]1C', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N1c2cc([16*])ccc2N(C)C(=O)[C@H]1C', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1[14*]', ['6', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nc([14*])nc1[14*]', '[5*]N1c2cc([16*])ccc2N(C)C(=O)[C@H]1C', ['14', ... |
CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -9.608051600000003,
"LogP": 3.818240000000003,
"Molecular Weight": 426.54200000000014,
"QED": 0.6006358428434537
} | C22H26N4O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1[14*]', ['6', '16']], ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16... |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/c4ccccc4)cccc3nc2-1 | {
"ESOL (logS)": -7.068562800000003,
"LogP": 4.2500000000000036,
"Molecular Weight": 450.49400000000014,
"QED": 0.32832833523299076
} | C28H22N2O4 | ['[7*]=Cc1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1cccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1cc(C)cc(-n2ncc3c(=O)n(CC(C#N)CCC#N)cnc32)c1 | {
"ESOL (logS)": -6.890480800000001,
"LogP": 2.6426000000000007,
"Molecular Weight": 346.39400000000006,
"QED": 0.7067318288395883
} | C19H18N6O | ['[16*]c1cc(C)cc(C)c1', '[9*]n1cnc2c(cnn2[9*])c1=O', '[8*]CC(C#N)CCC#N'] | [['[8*]CC(C#N)CCC#N', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
CC(C)[C@@H]1CN(C(=O)NCCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C | {
"ESOL (logS)": -7.875079000000001,
"LogP": 1.291100000000001,
"Molecular Weight": 382.5300000000001,
"QED": 0.7455708968287532
} | C18H30N4O3S | ['[8*]C(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]NS(=O)(=O)N(C)C'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NS(=O)(=O)N(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]C(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1... |
Cc1cc(C(=O)N(C)CC2CC2)cc(S(=O)(=O)N(C)C)c1C | {
"ESOL (logS)": -6.636081400000001,
"LogP": 2.03574,
"Molecular Weight": 324.4460000000001,
"QED": 0.8326069185824271
} | C16H24N2O3S | ['[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C1CN(C(=O)CN2CCCC2c2ccsc2)CCN1 | {
"ESOL (logS)": -4.0803724,
"LogP": 0.8433999999999999,
"Molecular Weight": 293.39200000000005,
"QED": 0.8984811738122411
} | C14H19N3O2S | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
O=C(Nc1cccnc1)C1CC(=O)N(c2cccc3ccccc23)C1 | {
"ESOL (logS)": -5.883157000000001,
"LogP": 3.2264000000000017,
"Molecular Weight": 331.37500000000006,
"QED": 0.80135207405628
} | C20H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc2ccccc12', ['10', '16']]] |
C=CC[S+]([O-])C[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O | {
"ESOL (logS)": -4.902271200000001,
"LogP": -3.2345999999999973,
"Molecular Weight": 339.36600000000004,
"QED": 0.19700951969444155
} | C12H21NO8S | ['[4*][C@@H](C[S+]([O-])CC=C)C(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O'] | [['[4*][C@@H](C[S+]([O-])CC=C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O', ['8', '13']]] |
O=C1C=C(N2CCC2)C(N2CCC2)=CC1=O | {
"ESOL (logS)": -2.6091492,
"LogP": 0.3174000000000001,
"Molecular Weight": 218.25599999999997,
"QED": 0.49409904026710916
} | C12H14N2O2 | ['O=C1C=C(N2CCC2)C(N2CCC2)=CC1=O'] | [] |
COc1ccccc1C(=O)N1CCC(Nc2cccnc2)CC1 | {
"ESOL (logS)": -6.168934000000001,
"LogP": 2.8069000000000006,
"Molecular Weight": 311.38500000000005,
"QED": 0.943150943124968
} | C18H21N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cn1cccc1/C=C/c1cc[n+](C)cc1.[I-] | {
"ESOL (logS)": -2.6614422000000006,
"LogP": -0.9759999999999993,
"Molecular Weight": 326.18100000000004,
"QED": 0.4958467605916979
} | C13H15IN2 | ['[7*]=Cc1cccn1C', '[7*]=Cc1cc[n+](C)cc1', '[I-]'] | [['[7*]=Cc1cccn1C', '[7*]=Cc1cc[n+](C)cc1', ['7', '7']]] |
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NC1CCCC1 | {
"ESOL (logS)": -5.228162200000001,
"LogP": 2.395600000000001,
"Molecular Weight": 331.4410000000001,
"QED": 0.9391325454633318
} | C17H21N3O2S | ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCC3', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCC3', ['8', '9']]] |
CCC(C(N)=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1 | {
"ESOL (logS)": -5.879444800000002,
"LogP": 0.8473000000000015,
"Molecular Weight": 344.45900000000006,
"QED": 0.8596071898899554
} | C19H28N4O2 | ['[4*]C(CC)C(N)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[4*]C(CC)C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CNC[C@@H](Cc1ccccc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -12.561190200000004,
"LogP": 4.656900000000005,
"Molecular Weight": 427.63600000000014,
"QED": 0.5077902075323021
} | C29H37N3 | ['[5*]NC', '[4*]C[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[C@H]([4*])C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[C@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[C@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8... |
Cc1nc(/N=C\c2ccc(N(C)C)cc2)sc1C | {
"ESOL (logS)": -5.657363800000001,
"LogP": 3.5765400000000023,
"Molecular Weight": 259.378,
"QED": 0.7882298868733801
} | C14H17N3S | ['[16*]c1ccc(/C=N\\c2nc(C)c(C)s2)cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc(/C=N\\c2nc(C)c(C)s2)cc1', ['5', '16']]] |
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(CF)ccc4n3)cc2)n1 | {
"ESOL (logS)": -10.201623800000004,
"LogP": 5.7458000000000045,
"Molecular Weight": 424.4790000000001,
"QED": 0.34848420606817665
} | C26H21FN4O | ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2cc([16*])ccc2n1', '[8*]CF'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '14']], ['[8*]CF', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['16', '... |
Cc1cccc(NC(=O)OC2CCCCC2)c1 | {
"ESOL (logS)": -5.010546800000001,
"LogP": 3.8762200000000018,
"Molecular Weight": 233.31099999999995,
"QED": 0.8414929331030241
} | C14H19NO2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3ncn(C5(C)CCN(CCO)CC5)c34)c(Cl)c2)n1 | {
"ESOL (logS)": -10.692563400000006,
"LogP": 5.738020000000007,
"Molecular Weight": 547.0340000000003,
"QED": 0.2904036195471016
} | C29H28ClFN6O2 | ['[14*]c1nccc(C)n1', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1cnc2cnc3cc(F)c([16*])cc3c21', '[5*]N1CCC([15*])(C)CC1', '[4*]CCO'] | [['[3*]O[3*]', '[14*]c1nccc(C)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCC([15*])(C)CC1', ['4', '5']], ['[9*]n1cnc2cnc3cc(F)c([16*])cc3c21', '[5*]N1CCC([15*])(C)CC1', ['9', '15']], ['[16*]c1ccc([16*])c(Cl)c1', '[9*]n1cnc2cnc3cc(F)c([16*])cc3c21', ['16', '16']]] |
CN(CC1CC1)S(=O)(=O)c1c(N)nc2sccn12 | {
"ESOL (logS)": -4.748923400000001,
"LogP": 1.0085000000000002,
"Molecular Weight": 286.382,
"QED": 0.9092035547374406
} | C10H14N4O2S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1c(N)nc2sccn12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(N)nc2sccn12', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
N#CC(C(=O)c1cccc(Oc2cnccn2)c1)c1ccccn1 | {
"ESOL (logS)": -7.092191400000001,
"LogP": 3.1539800000000016,
"Molecular Weight": 316.32,
"QED": 0.6717292111410812
} | C18H12N4O2 | ['[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)C([8*])C#N', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']]] |
N=c1sc2ccccc2n1CCCCCCCCCCCCn1c(=N)sc2ccccc21 | {
"ESOL (logS)": -16.411522200000004,
"LogP": 7.279140000000006,
"Molecular Weight": 466.7200000000002,
"QED": 0.1945475781790939
} | C26H34N4S2 | ['[9*]n1c(=N)sc2ccccc21', '[8*]CCCCCCCCCCCC[8*]', '[9*]n1c(=N)sc2ccccc21'] | [['[8*]CCCCCCCCCCCC[8*]', '[9*]n1c(=N)sc2ccccc21', ['8', '9']], ['[8*]CCCCCCCCCCCC[8*]', '[9*]n1c(=N)sc2ccccc21', ['8', '9']]] |
O=C1COC(=O)C1c1ccccc1Oc1ccccc1 | {
"ESOL (logS)": -5.1529536,
"LogP": 2.6884000000000006,
"Molecular Weight": 268.268,
"QED": 0.6340843180735194
} | C16H12O4 | ['[15*]C1C(=O)COC1=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[15*]C1C(=O)COC1=O', '[16*]c1ccccc1[16*]', ['15', '16']]] |
NCC1CCCCN1C(=O)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -4.689176399999999,
"LogP": 1.8470999999999997,
"Molecular Weight": 268.30699999999996,
"QED": 0.9090074359769511
} | C14H18F2N2O | ['[8*]CN', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[8*]CN', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)sc2n1 | {
"ESOL (logS)": -7.797208800000003,
"LogP": 5.108520000000003,
"Molecular Weight": 361.42600000000004,
"QED": 0.5282717413815209
} | C20H15N3O2S | ['[14*]c1cc2c([14*])nc(C)nc2s1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])nc(C)nc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc2c([14*])nc(C)nc2s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1ccco1)N1CCOC(c2ccccc2Cl)C1 | {
"ESOL (logS)": -5.810954200000001,
"LogP": 3.2161000000000017,
"Molecular Weight": 320.77600000000007,
"QED": 0.9444173258485109
} | C16H17ClN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1Cl', ['13', '16']]] |
O=C(NCC(c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 | {
"ESOL (logS)": -9.969155400000002,
"LogP": 3.357300000000002,
"Molecular Weight": 531.622,
"QED": 0.5930616486484723
} | C23H28F3N3O4S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[... |
O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2 | {
"ESOL (logS)": -3.951315,
"LogP": 3.3051000000000013,
"Molecular Weight": 229.20999999999995,
"QED": 0.47426620186481727
} | C13H8FNO2 | ['O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2'] | [] |
CC(C)(C)OC(=O)NCCNc1nc2ccccc2o1 | {
"ESOL (logS)": -5.798980800000001,
"LogP": 2.7644,
"Molecular Weight": 277.324,
"QED": 0.840293115433796
} | C14H19N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']]] |
Nc1cc(-c2nnn(Cc3ccccc3)n2)ccc1O | {
"ESOL (logS)": -4.2452164,
"LogP": 1.6762,
"Molecular Weight": 267.29200000000003,
"QED": 0.5562908309124536
} | C14H13N5O | ['[16*]c1ccc(O)c(N)c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(O)c(N)c1', ['14', '16']]] |
CC(NS(C)(=O)=O)C(=O)NC(C)C(C)(C)c1ccccc1 | {
"ESOL (logS)": -6.773255,
"LogP": 1.4066000000000005,
"Molecular Weight": 312.435,
"QED": 0.8336787536606187
} | C15H24N2O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C(C)C([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C(C)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CN(Cc1coc(-c2ccc(S(C)(=O)=O)cc2)n1)CC(F)(F)F | {
"ESOL (logS)": -7.095441200000002,
"LogP": 2.739200000000001,
"Molecular Weight": 348.346,
"QED": 0.8313424955374304
} | C14H15F3N2O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]CC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CCCCNC(=O)C1CCCN(C(=O)Nc2ccc(SC)cc2)C1 | {
"ESOL (logS)": -8.365181000000002,
"LogP": 3.5687000000000024,
"Molecular Weight": 349.50000000000006,
"QED": 0.6095643958179408
} | C18H27N3O2S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[11*]SC', '[16*]c1ccc([16*])c... |
CC(C)CNC(=O)CN1C(=O)CSc2ccccc21 | {
"ESOL (logS)": -5.4573624,
"LogP": 1.8974999999999997,
"Molecular Weight": 278.377,
"QED": 0.9148437874095547
} | C14H18N2O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)CSc2ccccc21'] | [['[1*]C(=O)CN1C(=O)CSc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C(=O)N(C)c2ccc(F)c(F)c2)c2c(C)noc2n1 | {
"ESOL (logS)": -5.161726200000002,
"LogP": 3.394440000000002,
"Molecular Weight": 317.2950000000001,
"QED": 0.7266903448080388
} | C16H13F2N3O2 | ['[16*]c1cc(C)nc2onc(C)c12', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2onc(C)c12', ['6', '16']]] |
COCc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2[nH]1 | {
"ESOL (logS)": -6.279132000000001,
"LogP": 3.1007000000000007,
"Molecular Weight": 299.305,
"QED": 0.7776112791014055
} | C16H14FN3O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
Cc1cc(C)cc(OCCc2ncc(CO)s2)c1 | {
"ESOL (logS)": -6.6533006000000015,
"LogP": 2.8737400000000015,
"Molecular Weight": 263.36199999999997,
"QED": 0.9016258932496635
} | C14H17NO2S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cnc([14*])s1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]CO', '[14*]c1cnc([14*])s1', ['8', '14']]] |
CN(Cc1cccc(C#N)c1)C(=O)c1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -5.570130600000001,
"LogP": 1.92938,
"Molecular Weight": 293.32599999999996,
"QED": 0.9339081894825223
} | C17H15N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1cc(OS(=O)(=O)c2ccc(F)cc2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -6.4757448,
"LogP": 3.0875200000000005,
"Molecular Weight": 332.356,
"QED": 0.688946295361881
} | C16H13FN2O3S | ['[9*]n1nc(C)cc1[14*]', '[3*]OS(=O)(=O)c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[3*]OS(=O)(=O)c1ccc(F)cc1', '[9*]n1nc(C)cc1[14*]', ['3', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)C(=CNc1cc(-c2ccc(C)cc2)nn1-c1ccccc1)C(C)=O | {
"ESOL (logS)": -8.835017400000002,
"LogP": 4.321520000000002,
"Molecular Weight": 359.4290000000001,
"QED": 0.40433700305314524
} | C22H21N3O2 | ['[5*]NC=C(C(C)=O)C(C)=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', '[16*]c1ccccc1'] | [['[5*]NC=C(C(C)=O)C(C)=O', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(COc2ccc(C3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 | {
"ESOL (logS)": -8.126975400000003,
"LogP": 2.873820000000001,
"Molecular Weight": 543.6240000000001,
"QED": 0.4749323048000748
} | C30H33N5O5 | ['[16*]c1cc(C)nc2ccccc12', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])C(=O)NC(=O)NC1=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])C(=O)NC(=O)NC1=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)nc2ccccc12', ['8', '16']], ['[15*]C1([15*])C(=O)NC(=O)NC1=O', '[16*]c1ccc... |
Cc1ccc(CC2(C)C(=O)OC(C)c3nc(C(C)O)nn32)cc1 | {
"ESOL (logS)": -4.9490902,
"LogP": 2.2155199999999997,
"Molecular Weight": 315.373,
"QED": 0.8788173570878264
} | C17H21N3O3 | ['[16*]c1ccc(C)cc1', '[8*]CC1(C)C(=O)OC(C)c2nc([14*])nn21', '[8*]C(C)O'] | [['[8*]C(C)O', '[8*]CC1(C)C(=O)OC(C)c2nc([14*])nn21', ['8', '14']], ['[8*]CC1(C)C(=O)OC(C)c2nc([14*])nn21', '[16*]c1ccc(C)cc1', ['8', '16']]] |
c1coc(-c2nc(NCCc3ccncc3)ncc2-c2cnccn2)c1 | {
"ESOL (logS)": -7.930359600000001,
"LogP": 3.2432000000000016,
"Molecular Weight": 344.37800000000004,
"QED": 0.5740333909929053
} | C19H16N6O | ['[14*]c1ccco1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1', '[14*]c1cnccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1ccco1', '[14*]c1ncc([16*])c([14*])n1', ['14', '14']], ['[14*]c1cnccn1', '[14*]c1ncc([16*])c([14*])n1', ['14', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -20.321757400000003,
"LogP": 5.190600000000003,
"Molecular Weight": 614.7870000000004,
"QED": 0.11795982362321149
} | C36H46N4O5 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCCCC[C@@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[C@@H]([4*])C(=O)O', '[5*]N[5*]'... |
Cc1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 | {
"ESOL (logS)": -5.3689368,
"LogP": 1.9697,
"Molecular Weight": 299.35900000000004,
"QED": 0.6603122414684173
} | C14H13N5OS | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncc(C#N)c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncc(C#N)c(N)n1', ['11', '14']]] |
CN(C(=O)Cc1ccc[nH]1)C1CCCN(c2ccccc2)C1=O | {
"ESOL (logS)": -5.925642999999999,
"LogP": 2.2112,
"Molecular Weight": 311.385,
"QED": 0.9409872977981306
} | C18H21N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
Cc1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)cc1F | {
"ESOL (logS)": -6.647318000000002,
"LogP": 3.116620000000002,
"Molecular Weight": 346.427,
"QED": 0.9246716022938368
} | C18H19FN2O2S | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CN(C)CCNC(=O)c1cccc2c1nc(-c1ccncc1)c1ccccc12.Cl | {
"ESOL (logS)": -8.355701400000003,
"LogP": 4.163200000000004,
"Molecular Weight": 406.9170000000001,
"QED": 0.5053591507464091
} | C23H23ClN4O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c2ccccc12', '[16*]c1ccncc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c2ccccc12', ['6', '16']], ['[14*]c1nc2c([16*])cccc2c2ccccc12', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cc2c(SC(C)C(=O)N3CCC(C)CC3)ncnc2s1 | {
"ESOL (logS)": -6.165544200000001,
"LogP": 3.738820000000003,
"Molecular Weight": 335.498,
"QED": 0.6330894937365648
} | C16H21N3OS2 | ['[14*]c1ncnc2sc(C)cc12', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)cc12', ['11', '14']]] |
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CNC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -8.264005200000003,
"LogP": 0.18470000000000186,
"Molecular Weight": 523.4910000000003,
"QED": 0.2613935918134603
} | C24H29NO12 | ['[13*][C@@H]1OC=C2C(=O)OCC=C2[C@H]1C=C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC=C2C(=O)OCC=C2[C@H]1C=C', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '... |
O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)c2ncc3ccccc3c2C(F)(F)F)cc1 | {
"ESOL (logS)": -13.944700600000004,
"LogP": 7.502500000000007,
"Molecular Weight": 610.9880000000003,
"QED": 0.20877064113710667
} | C28H20ClF5N2O4S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C([8*])(F)F', '[15*]C1CC1', '[14*]c1ncc2ccccc2c1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1ncc2ccccc2c1[16*]', ['5', '14']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])(F)F', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(... |
CC(O)CNC(=O)c1cc(CCc2ccccc2)no1 | {
"ESOL (logS)": -6.574135999999999,
"LogP": 1.5704000000000002,
"Molecular Weight": 274.32,
"QED": 0.838103872620152
} | C15H18N2O3 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1CCN(C(=O)c2cc(C)ccc2C)CC1 | {
"ESOL (logS)": -3.0749655999999996,
"LogP": 1.6077400000000002,
"Molecular Weight": 260.33700000000005,
"QED": 0.7693947815184551
} | C15H20N2O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.270120000000002,
"LogP": 3.2509000000000015,
"Molecular Weight": 345.81500000000005,
"QED": 0.6933645518374216
} | C15H12ClN5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[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(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCC(=O)c1c(O)n(O)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc12 | {
"ESOL (logS)": -8.221663800000002,
"LogP": 4.482200000000002,
"Molecular Weight": 384.81900000000013,
"QED": 0.3432916482270611
} | C20H17ClN2O4 | ['[6*]C(=O)CC', '[16*]c1ccc2c([16*])c(O)n(O)c2c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c(O)n(O)c2c1', ['5', '16']], ['[6*]C(=O)CC', '[16*]c1ccc2c([16*])c(O)n(O)c2c1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
COc1c2ccc(C(=O)Nc3cccnc3)cc2nn1C | {
"ESOL (logS)": -4.8186746000000005,
"LogP": 2.2292000000000005,
"Molecular Weight": 282.303,
"QED": 0.7994715258256334
} | C15H14N4O2 | ['[3*]OC', '[14*]c1c2ccc([16*])cc2nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c2ccc([16*])cc2nn1C', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c2ccc([16*])cc2nn1C', ['6', '16']]] |
COC(=O)C1CCCN(c2cccc3cnc(C)cc23)C1 | {
"ESOL (logS)": -4.6665764,
"LogP": 2.932620000000001,
"Molecular Weight": 284.3590000000001,
"QED": 0.7952251409214078
} | C17H20N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[16*]c1cccc2cnc(C)cc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCC([15*])C1', '[16*]c1cccc2cnc(C)cc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1c(NC(=O)c2nn3ccccc3c2Cl)c(C(N)=O)nn1C | {
"ESOL (logS)": -4.4649728,
"LogP": 1.38082,
"Molecular Weight": 332.7510000000001,
"QED": 0.7549922028924339
} | C14H13ClN6O2 | ['[14*]c1nn(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn2ccccc2c1Cl', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn2ccccc2c1Cl', ['6', '14']], ['[6*]C(N)=O', '[14*]c1nn(C)c(C)c1[16*]', ['6', '14']]] |
CC(=O)Nc1ccc(C)cc1NC(=O)c1cc(CC(C)C)n[nH]1 | {
"ESOL (logS)": -7.063423400000001,
"LogP": 3.127320000000001,
"Molecular Weight": 314.389,
"QED": 0.7921127765677576
} | C17H22N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCCCc1ccc2[nH]cc(CCN)c2c1.Cl | {
"ESOL (logS)": -7.072396800000002,
"LogP": 3.4335000000000018,
"Molecular Weight": 252.78899999999996,
"QED": 0.8411888700726086
} | C14H21ClN2 | ['[8*]CCCC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]CCN', 'Cl'] | [['[8*]CCCC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[8*]CCN', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
Cn1cc(NC(=O)Nc2cc(F)ccc2Cl)cn1 | {
"ESOL (logS)": -4.455467799999999,
"LogP": 2.8566000000000003,
"Molecular Weight": 268.679,
"QED": 0.8798005749657463
} | C11H10ClFN4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']]] |
Cc1nc(NC(=O)CSC2=NCCS2)sc1C(=O)N(C)C | {
"ESOL (logS)": -5.622346,
"LogP": 1.92782,
"Molecular Weight": 344.4870000000001,
"QED": 0.9032013235876938
} | C12H16N4O2S3 | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC1=NCCS1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=NCCS1', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
O=C(NCC(O)C1CC1)c1ccc2nccnc2c1 | {
"ESOL (logS)": -4.7114316,
"LogP": 1.1304999999999998,
"Molecular Weight": 257.293,
"QED": 0.8606388031809293
} | C14H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[15*]C1CC1', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']]] |
O=C(Nc1ccccc1)C1CCN(C(=O)Cn2cnnn2)CC1 | {
"ESOL (logS)": -4.633715800000001,
"LogP": 0.5504,
"Molecular Weight": 314.34900000000005,
"QED": 0.8893680005797562
} | C15H18N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
CN(C1(C#N)CCC1)S(=O)(=O)Cc1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.4979178,
"LogP": 2.913280000000001,
"Molecular Weight": 332.347,
"QED": 0.8515859576933938
} | C14H15F3N2O2S | ['[5*]N([5*])C', '[15*]C1(C#N)CCC1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2 | {
"ESOL (logS)": -5.845078200000003,
"LogP": 4.183620000000003,
"Molecular Weight": 400.5480000000003,
"QED": 0.6085941497391849
} | C21H28N4O2S | ['[16*]c1c[nH]nc1C', '[14*]c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2'] | [['[14*]c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2', '[16*]c1c[nH]nc1C', ['14', '16']]] |
CCC1CCCCC1NC(=O)c1cc(S(N)(=O)=O)c(C)o1 | {
"ESOL (logS)": -5.571756000000001,
"LogP": 1.9340199999999999,
"Molecular Weight": 314.4070000000001,
"QED": 0.886004323960293
} | C14H22N2O4S | ['[8*]CC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']], ['[8*]CC', '[15*]C1CCCCC1[15*]', ['8', '15']]] |
COC(=O)C1CCN(C(=O)c2nc(-c3ccco3)sc2C)CC1 | {
"ESOL (logS)": -5.461395000000001,
"LogP": 2.736720000000001,
"Molecular Weight": 334.39700000000016,
"QED": 0.8071101099595293
} | C16H18N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1nc([14*])c(C)s1', '[14*]c1ccco1', ['14', '14']]] |
COCC(C)n1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O | {
"ESOL (logS)": -10.133739400000003,
"LogP": 3.1325200000000013,
"Molecular Weight": 493.5890000000002,
"QED": 0.2990597869194289
} | C25H27N5O4S | ['[3*]OC', '[4*]CC([8*])C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([8*])C', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[4*]CC([8*])C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']], ['[... |
COC(=O)C(Sc1nnc(Cn2cncn2)o1)C(C)C | {
"ESOL (logS)": -6.1589409999999996,
"LogP": 0.9990999999999999,
"Molecular Weight": 297.34000000000003,
"QED": 0.5752514744170795
} | C11H15N5O3S | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
O=C(CSc1nc2ccccc2[nH]c1=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.976363000000001,
"LogP": 2.3826,
"Molecular Weight": 355.37500000000017,
"QED": 0.6981710402417078
} | C17H13N3O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]c1=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]c1=O', ['11', '14']]] |
CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1 | {
"ESOL (logS)": -12.597394400000004,
"LogP": 4.817500000000004,
"Molecular Weight": 589.7370000000002,
"QED": 0.24174837501898622
} | C33H43N5O5 | ['[4*]C(C(=O)N/N=C/C1=C(N2CCOCC2)C(=[7*])CC1)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', '[7*]=Cc1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(=O)N/N=C/C1=C(N2CCOCC2)C(=[7*])CC1)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[4*]C(C(=O)N/N=C/C1=C(N2CCOCC2)C(=[7*])CC1)C(C)C', '[7*]=Cc1cccc([N+](=O)[O-])c1', ['7', '7']]] |
COC(=O)c1ccc(CNC(=O)COc2ccccc2F)cc1 | {
"ESOL (logS)": -7.371084199999999,
"LogP": 2.3075,
"Molecular Weight": 317.316,
"QED": 0.8304788916132311
} | C17H16FNO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
CN(C)C(=O)COCC1CN(Cc2ccoc2)Cc2nnn(C)c21 | {
"ESOL (logS)": -6.2707793999999994,
"LogP": 0.612299999999999,
"Molecular Weight": 333.39200000000005,
"QED": 0.7709323991506323
} | C16H23N5O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)cc1C | {
"ESOL (logS)": -5.7952390000000005,
"LogP": 2.3605599999999995,
"Molecular Weight": 328.40100000000007,
"QED": 0.7943972001436741
} | C15H16N6OS | ['[16*]c1cc(C)c(C)cc1C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[14*]c1csc([14*])n1', '[16*]c1cc(C)c(C)cc1C', ['14', '16']]] |
Cc1cc(F)ccc1CCNC(=O)c1csc(-c2cnn(C)c2)n1 | {
"ESOL (logS)": -7.146453600000002,
"LogP": 2.9636200000000015,
"Molecular Weight": 344.4150000000001,
"QED": 0.7740214979701231
} | C17H17FN4OS | ['[16*]c1ccc(F)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O | {
"ESOL (logS)": -5.4059968000000005,
"LogP": 2.0516999999999994,
"Molecular Weight": 416.35900000000015,
"QED": 0.6798188196774169
} | C20H15F3N4O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[16*]c1ccc(F)cc1F', '[5*]N1C[C@@H]2C[C@H]1CN2'] | [['[5*]N1C[C@@H]2C[C@H]1CN2', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[16*]c1ccc(F)cc1F', ['9', '16']]] |
CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1 | {
"ESOL (logS)": -4.144076600000002,
"LogP": 3.998400000000003,
"Molecular Weight": 362.4330000000001,
"QED": 0.6100616877664796
} | C21H22N4O2 | ['CN1C/C=C/COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1'] | [] |
CN1CCN(C(=O)CCCc2cc(F)ccc2F)C(C)(C)C1=O | {
"ESOL (logS)": -6.1701212000000005,
"LogP": 2.3667000000000007,
"Molecular Weight": 324.3710000000001,
"QED": 0.8530123623886171
} | C17H22F2N2O2 | ['[5*]N1CCN(C)C(=O)C1(C)C', '[1*]C(=O)CCC[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN(C)C(=O)C1(C)C', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1 | {
"ESOL (logS)": -6.764334400000002,
"LogP": 2.135,
"Molecular Weight": 409.5620000000003,
"QED": 0.5202305685087906
} | C16H19N5O2S3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc(S)s1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCSCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCSCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(S)s1', ['5', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(NC(=O)NCCCc1ccccc1)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -9.285529000000002,
"LogP": 3.865300000000003,
"Molecular Weight": 348.45000000000005,
"QED": 0.6369798819686308
} | C21H24N4O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9'... |
COc1ccc(CCNC(C#N)c2ccccc2F)cc1 | {
"ESOL (logS)": -7.8145772000000004,
"LogP": 3.2312800000000017,
"Molecular Weight": 284.33400000000006,
"QED": 0.8854383610617332
} | C17H17FN2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1F', ['8', '16']]] |
O=c1c2cc3c(=O)n(C4CC4)ccc3nc2ccn1-c1ccn[nH]1 | {
"ESOL (logS)": -3.9457268,
"LogP": 1.7585999999999997,
"Molecular Weight": 319.324,
"QED": 0.5704802228918374
} | C17H13N5O2 | ['[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', '[15*]C1CC1', '[14*]c1ccn[nH]1'] | [['[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', '[14*]c1ccn[nH]1', ['9', '14']], ['[9*]n1ccc2nc3ccn([9*])c(=O)c3cc2c1=O', '[15*]C1CC1', ['9', '15']]] |
CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl | {
"ESOL (logS)": -11.726373600000002,
"LogP": 4.747000000000003,
"Molecular Weight": 554.4780000000002,
"QED": 0.27415376096765315
} | C28H29Cl2N5O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N/C(N)=N/C([6*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[4*]C[8*]', '[5*]N/C(N)=N/C([6*])=O', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['5', '16']], ['[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[16*]c1ccccc1', ['5', '16... |
CC1NC(CO)(CNC(=O)CN)C(O)C(O)C1O | {
"ESOL (logS)": -0.9045068000000014,
"LogP": -4.133199999999997,
"Molecular Weight": 263.294,
"QED": 0.2722438625027192
} | C10H21N3O5 | ['[13*]C1([13*])NC(C)C(O)C(O)C1O', '[8*]CO', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[13*]C1([13*])NC(C)C(O)C(O)C1O', ['8', '13']], ['[4*]C[8*]', '[13*]C1([13*])NC(C)C(O)C(O)C1O', ['8', '13']]] |
CCCCCNC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -7.886174800000001,
"LogP": 2.9993000000000016,
"Molecular Weight": 308.809,
"QED": 0.8213322998990841
} | C16H21ClN2O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Cn1ccn2ncc(C(=O)NCc3ccc4c(c3)n(C)c(=O)n4C)c12 | {
"ESOL (logS)": -4.1296162,
"LogP": 0.7931999999999995,
"Molecular Weight": 338.3710000000001,
"QED": 0.599915380374967
} | C17H18N6O2 | ['[16*]c1cnn2ccn(C)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2ccn(C)c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', ['8', '16']]] |
Fc1ccc(OCc2nnc(-c3ccc(F)cc3)o2)cc1 | {
"ESOL (logS)": -6.587262600000002,
"LogP": 3.5938000000000025,
"Molecular Weight": 288.25300000000004,
"QED": 0.7357255540076483
} | C15H10F2N2O2 | ['[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1nccs1 | {
"ESOL (logS)": -4.031394600000001,
"LogP": 3.1739000000000015,
"Molecular Weight": 276.748,
"QED": 0.8691794353282164
} | C13H9ClN2OS | ['[15*][C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12', '[14*]c1nccs1'] | [['[14*]c1nccs1', '[15*][C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12', ['14', '15']]] |
O=c1c(=Cc2ccccc2Cl)sc2nc(-c3ccncc3)nn12 | {
"ESOL (logS)": -4.557812,
"LogP": 2.4140999999999995,
"Molecular Weight": 340.795,
"QED": 0.5620101345275069
} | C16H9ClN4OS | ['[14*]c1nc2sc(=Cc3ccccc3Cl)c(=O)n2n1', '[16*]c1ccncc1'] | [['[14*]c1nc2sc(=Cc3ccccc3Cl)c(=O)n2n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccccc1C(=O)NCCOc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.245616,
"LogP": 2.2327000000000004,
"Molecular Weight": 315.32500000000005,
"QED": 0.8281816716577534
} | C17H17NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(/C(C)=C/C(=O)O)c(OC)c1 | {
"ESOL (logS)": -5.294658999999999,
"LogP": 2.1917,
"Molecular Weight": 222.23999999999998,
"QED": 0.7932321841185824
} | C12H14O4 | ['[3*]OC', '[7*]=C(C)c1ccc([16*])cc1[16*]', '[7*]=CC(=O)O', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)c1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C(C)c1ccc([16*])cc1[16*]', ['3', '16']], ['[7*]=C(C)c1ccc([16*])cc1[16*]', '[7*]=CC(=O)O', ['7', '7']]] |
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C)cc21 | {
"ESOL (logS)": -7.587897000000002,
"LogP": 4.648820000000003,
"Molecular Weight": 342.4420000000001,
"QED": 0.5861602230865047
} | C23H22N2O | ['[8*]CC', '[9*]n1c([14*])nc2ccc(C)cc21', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CC', '[9*]n1c([14*])nc2ccc(C)cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc(C)cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)CN1CCc2c(N)cc(Br)cc2C1 | {
"ESOL (logS)": -3.5540428000000004,
"LogP": 1.1354,
"Molecular Weight": 298.1840000000001,
"QED": 0.8049572719725535
} | C12H16BrN3O | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCc2c(N)cc(Br)cc2C1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2c(N)cc(Br)cc2C1', ['4', '5']]] |
C=C(C)C(C)N(O)c1ncccc1C | {
"ESOL (logS)": -4.594663000000001,
"LogP": 2.5502200000000004,
"Molecular Weight": 192.262,
"QED": 0.5902871124712313
} | C11H16N2O | ['C=C(C)C(C)N(O)c1ncccc1C'] | [] |
CC1CCN(C(=O)c2ccccc2NC(=O)N2CCNC(=O)C2)CC1 | {
"ESOL (logS)": -4.084485000000001,
"LogP": 1.5223999999999998,
"Molecular Weight": 344.4150000000002,
"QED": 0.8534107221398083
} | C18H24N4O3 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.