smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)C(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 | {
"ESOL (logS)": -5.814401200000001,
"LogP": 3.294100000000001,
"Molecular Weight": 302.76099999999997,
"QED": 0.9455277206997855
} | C16H15ClN2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
C=C=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C=C | {
"ESOL (logS)": -19.181116799999998,
"LogP": 9.354799999999997,
"Molecular Weight": 378.64400000000023,
"QED": 0.15114903504892144
} | C28H42 | ['[7*]=C(C)CCC=C=C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)CCC=C=C'] | [['[7*]=C(C)CCC=C=C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC=[7*]', ['7', '7']], ['[7*]=CCCC=[7*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)CCC=C=C', ['7', '7']]] |
CC(C)n1cccc1C(=O)N[C@H]1CCc2cc(N)ccc21 | {
"ESOL (logS)": -5.4200800000000005,
"LogP": 3.068500000000001,
"Molecular Weight": 283.375,
"QED": 0.850440062160572
} | C17H21N3O | ['[8*]C(C)C', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]N[C@H]1CCc2cc(N)ccc21'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CCc2cc(N)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cccc1[14*]', ['8', '9']]] |
CS(=O)(=O)NCc1ccc(C#CCCO)cc1 | {
"ESOL (logS)": -4.3365136,
"LogP": 0.4696999999999999,
"Molecular Weight": 253.323,
"QED": 0.7665614864092681
} | C12H15NO3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#CCCO)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C#CCCO)cc1', ['8', '16']]] |
CN(C)C(c1ccccn1)C1CCC(CNC(=O)CC2CCCC2)CC1 | {
"ESOL (logS)": -9.610696400000002,
"LogP": 4.187200000000003,
"Molecular Weight": 357.54200000000026,
"QED": 0.7957965571290534
} | C22H35N3O | ['[5*]N(C)C', '[4*]C([8*])[8*]', '[14*]c1ccccn1', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[15*]C1... |
O=C(O)C(O)c1ccco1 | {
"ESOL (logS)": -2.12157,
"LogP": 0.39760000000000006,
"Molecular Weight": 142.10999999999999,
"QED": 0.6264327745307863
} | C6H6O4 | ['[8*]C(O)C(=O)O', '[14*]c1ccco1'] | [['[8*]C(O)C(=O)O', '[14*]c1ccco1', ['8', '14']]] |
CCNc1nnc(-c2ccc(C)n(CCC(C)C)c2=O)s1 | {
"ESOL (logS)": -7.7043626000000005,
"LogP": 3.1531200000000013,
"Molecular Weight": 306.435,
"QED": 0.8903513504944008
} | C15H22N4OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[9*]n1c(C)ccc([16*])c1=O', '[8*]CCC(C)C'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC(C)C', '[9*]n1c(C)ccc([16*])c1=O', ['8', '9']], ['[14*]c1nnc([14*])s1', '[9*]n1c(C)ccc([16*])c1=O', ['14', '16']]] |
COc1ccccc1CC(=O)OCC(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -6.785765,
"LogP": 1.7160199999999999,
"Molecular Weight": 304.302,
"QED": 0.8170724295387563
} | C15H16N2O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
c1cncc(N2CC3NCc4ccccc4C3C2)c1 | {
"ESOL (logS)": -3.2333006000000006,
"LogP": 2.1572000000000005,
"Molecular Weight": 251.333,
"QED": 0.841541862818582
} | C16H17N3 | ['[16*]c1cccnc1', '[5*]N1CC2NCc3ccccc3C2C1'] | [['[5*]N1CC2NCc3ccccc3C2C1', '[16*]c1cccnc1', ['5', '16']]] |
Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c1 | {
"ESOL (logS)": -6.827582800000002,
"LogP": 3.0342400000000014,
"Molecular Weight": 394.51800000000014,
"QED": 0.8639004484710361
} | C18H22N2O4S2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCS1(=O)=O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[5*]N1CCCCS1(=O)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1c(C(=O)NCCCN2CCCC2=O)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.744158199999999,
"LogP": 1.3180199999999989,
"Molecular Weight": 327.388,
"QED": 0.8115541436415159
} | C17H21N5O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccnn3)cc2)c2ccccc12 | {
"ESOL (logS)": -8.284087000000003,
"LogP": 3.135200000000002,
"Molecular Weight": 412.4050000000001,
"QED": 0.46655824729411566
} | C23H16N4O4 | ['[8*]CC(=O)O', '[14*]c1ncc([16*])c2ccccc12', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccnn1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC(=O)O', '[14*]c1ncc([16*])c2ccccc12', ['8', '16'... |
COCc1ccc(C[NH+]2CC[C@@]3(O)CCCC[C@@H]3C2)o1 | {
"ESOL (logS)": -4.9240226,
"LogP": 1.1358999999999997,
"Molecular Weight": 280.388,
"QED": 0.8691759368778791
} | C16H26NO3+ | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*][NH+]1CC[C@@]2(O)CCCC[C@@H]2C1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@]2(O)CCCC[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COc1cc(OC)c(OC)cc1CN1CCOCC1CC(C)C | {
"ESOL (logS)": -8.559643600000001,
"LogP": 2.9593000000000016,
"Molecular Weight": 323.43300000000005,
"QED": 0.7713887569733267
} | C18H29NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[8*]CC(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*]... |
CCOC(=O)C1=C(COc2ccccc2C(F)(F)F)NC(=O)NC1 | {
"ESOL (logS)": -6.673537800000001,
"LogP": 2.2142,
"Molecular Weight": 344.28900000000004,
"QED": 0.8032638635919377
} | C15H15F3N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1 | {
"ESOL (logS)": -7.460366800000002,
"LogP": 2.975600000000001,
"Molecular Weight": 404.4740000000001,
"QED": 0.6815686821023185
} | C22H24N6O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn[nH]n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', ['5', '15']], ['[14*]c1nn[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[... |
Cn1nccc1CCNC(=O)Nc1cccc(C(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.533562000000002,
"LogP": 2.0203,
"Molecular Weight": 341.4150000000002,
"QED": 0.8731274079864696
} | C18H23N5O2 | ['[14*]c1ccnn1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccnn1C', ['8'... |
CCc1cc(C(=O)Nc2sccc2C(=O)NC2CC2)sc1C | {
"ESOL (logS)": -7.627388800000002,
"LogP": 3.8249200000000023,
"Molecular Weight": 334.4660000000001,
"QED": 0.8729910073638105
} | C16H18N2O2S2 | ['[8*]CC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c... |
CC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1 | {
"ESOL (logS)": -6.142469,
"LogP": 1.7635999999999998,
"Molecular Weight": 336.355,
"QED": 0.5416424506351267
} | C17H16N6O2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1N', ['14', '16']]] |
COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc(N)c1)N2C | {
"ESOL (logS)": -4.759213600000001,
"LogP": 1.8415999999999997,
"Molecular Weight": 333.3880000000001,
"QED": 0.6474290236826312
} | C17H23N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1C2CC[C@H](C[C@@H]1[15*])N2C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1C2CC[C@H](C[C@@H]1[15*])N2C', ['3', '15']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1C2CC[C@H](C[C@@H]1[15*])N2C', ['6', '15']]] |
CC(C)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1 | {
"ESOL (logS)": -6.508303,
"LogP": 2.3247,
"Molecular Weight": 306.40999999999997,
"QED": 0.8762910291185705
} | C16H26N4O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
NS(=O)(=O)c1ccc(CCNC(=O)C2=COCCO2)cc1 | {
"ESOL (logS)": -4.939518400000001,
"LogP": -0.1191000000000002,
"Molecular Weight": 312.34700000000004,
"QED": 0.7879299679681889
} | C13H16N2O5S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C1=COCCO1'] | [['[1*]C(=O)C1=COCCO1', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
O=C(/C=C/c1ccc(O)cc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -16.433629800000006,
"LogP": 4.180300000000005,
"Molecular Weight": 599.6840000000003,
"QED": 0.08683987244196363
} | C34H37N3O7 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', ... |
CC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -5.086192000000001,
"LogP": 3.1904000000000012,
"Molecular Weight": 315.2000000000001,
"QED": 0.9110016334698572
} | C14H16Cl2N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccc2c(c1)CCCN2C(=O)CCc1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -6.670498400000001,
"LogP": 3.287700000000002,
"Molecular Weight": 343.4270000000001,
"QED": 0.8519406030263229
} | C19H25N3O3 | ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', ['3', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)c1 | {
"ESOL (logS)": -14.027967400000005,
"LogP": 5.228600000000005,
"Molecular Weight": 550.6370000000003,
"QED": 0.250215016847367
} | C28H30N4O6S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1[16*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c... |
CNC(=O)c1cccc(CN(c2ccc(F)cc2)C(C)C)c1 | {
"ESOL (logS)": -7.472526400000001,
"LogP": 3.6003000000000025,
"Molecular Weight": 300.377,
"QED": 0.914767104183064
} | C18H21FN2O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#Cc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1 | {
"ESOL (logS)": -6.735601800000001,
"LogP": 3.534580000000001,
"Molecular Weight": 371.4220000000001,
"QED": 0.679870376324514
} | C16H10FN5OS2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1N', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(F)cc1N', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c(F)cc1N', ['11', '16']]] |
COC(=O)c1ccc([C@H](C)Sc2nn(-c3ccccc3)c(=S)s2)o1 | {
"ESOL (logS)": -8.4432997,
"LogP": 4.8961900000000025,
"Molecular Weight": 378.50000000000006,
"QED": 0.35763326137892226
} | C16H14N2O3S3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*][C@H]([8*])C', '[11*]S[11*]', '[9*]n1nc([14*])sc1=S', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*][C@H]([8*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*][C@H]([8*])C', '[14*]c1ccc([14*])o1', ['8', '14']], ['[9*]n1nc([14*])sc1=S', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nc([14*])sc1=S', ['11', '14']]] |
COc1cc(C#N)ccc1OCCn1cnc2cc(F)ccc2c1=O | {
"ESOL (logS)": -6.819595600000001,
"LogP": 2.49488,
"Molecular Weight": 339.3260000000001,
"QED": 0.7136360025124491
} | C18H14FN3O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cnc2cc(F)ccc2c1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cnc2cc(F)ccc2c1=O', ['8', '9']]] |
CC(C)COC(=O)N1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1 | {
"ESOL (logS)": -8.260146,
"LogP": 3.0438800000000015,
"Molecular Weight": 428.4680000000001,
"QED": 0.7281812699667688
} | C21H25FN6O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])[C@H](C#N)C1', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])[C@H](C#N)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9... |
Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2O)c1 | {
"ESOL (logS)": -4.3130527999999995,
"LogP": 2.5452600000000007,
"Molecular Weight": 277.34499999999997,
"QED": 0.9156598806296681
} | C14H15NO3S | ['Cc1cccc(S(=O)(=O)c2c(C)cc(C)nc2O)c1'] | [] |
CCC1CCCCN1C(=O)CSc1nnc(-c2ccco2)n1C | {
"ESOL (logS)": -7.081288000000002,
"LogP": 2.9583000000000013,
"Molecular Weight": 334.44500000000005,
"QED": 0.7866921532105803
} | C16H22N4O2S | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1ccco1', ['14', '14']]] |
O=C(Cn1ncc2ccccc2c1=O)NC(c1ccccc1)C1CCC1 | {
"ESOL (logS)": -7.288074600000002,
"LogP": 3.054100000000001,
"Molecular Weight": 347.4180000000001,
"QED": 0.7714246108288613
} | C21H21N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C | {
"ESOL (logS)": -25.33507679999998,
"LogP": 13.821999999999976,
"Molecular Weight": 721.1639999999999,
"QED": 0.09228566294425695
} | C48H80O4 | ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[6*]C(=O)O'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['6', '15']], ['[7*]=CCCCCC... |
Cc1n[nH]c(C)c1N1CCN(C(=O)CNC(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.2170112,
"LogP": 1.1051399999999993,
"Molecular Weight": 341.4150000000001,
"QED": 0.8726969946174512
} | C18H23N5O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCC1c2ccsc2CCN1C(=O)CCCc1nc(C)no1 | {
"ESOL (logS)": -7.268344600000001,
"LogP": 3.2982200000000024,
"Molecular Weight": 319.42999999999995,
"QED": 0.8482030665181542
} | C16H21N3O2S | ['[5*]N1CCc2sccc2C1CC', '[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2sccc2C1CC', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CNC(=O)c1cccc2c1C[C@H](N(CCCCN1C(=O)CC3(CCCC3)CC1=O)CC(C)C)CO2 | {
"ESOL (logS)": -11.494947600000003,
"LogP": 3.7973000000000026,
"Molecular Weight": 483.6530000000005,
"QED": 0.4270164964337574
} | C28H41N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@@H]1COc2cccc([16*])c2C1', '[5*]N([5*])[5*]', '[4*]CCCC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1COc2cccc([16*])c2C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1COc2cccc([16*])c2C1', ['6', '16']], ['[4*]CCCC[8*]', '[10*]N1C(=O)CC2(CCCC2)CC1=O'... |
CC(=O)O[C@@H]1[C@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2c(ccc3c(=O)cc(C)oc23)OC1(C)C | {
"ESOL (logS)": -7.020375200000004,
"LogP": 3.910320000000003,
"Molecular Weight": 498.5280000000003,
"QED": 0.4582764677379102
} | C27H30O9 | ['[1*]C(C)=O', '[3*]O[3*]', '[3*]O[C@@H]1c2c(ccc3c(=O)cc(C)oc23)OC(C)(C)[C@@H]1[15*]', '[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[C@@H]1c2c(ccc3c(=O)cc(C)oc23)OC(C)(C)[C@@H]1[15*]', ['1', '3']], ['[3*]O[3*]', '[3*]O[C@@H]1c2c(ccc3c(=O)cc(C)oc23)OC(C)(C)[C@@H]1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']]] |
COc1ccc(CN2CC(C)OC(c3ccccc3)C2)cc1OC | {
"ESOL (logS)": -7.615482800000002,
"LogP": 3.6658000000000026,
"Molecular Weight": 327.42400000000015,
"QED": 0.838363521804236
} | C20H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1nnc(SCC(=O)Nc2cccc3c2CCCC3)s1 | {
"ESOL (logS)": -6.561976600000002,
"LogP": 3.456120000000002,
"Molecular Weight": 319.45500000000015,
"QED": 0.8769881062827175
} | C15H17N3OS2 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2c1CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc2c1CCCC2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CC1(CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCCC1 | {
"ESOL (logS)": -5.999903000000001,
"LogP": 2.4299,
"Molecular Weight": 322.4300000000001,
"QED": 0.8937483033218292
} | C16H22N2O3S | ['[15*]C1(C)CCCC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2', ['5', '12']], ['[4*]C[8*]', '[15*]C1(C)CCCC1', ['8', '15']]] |
CC1CC/C(=N\N=C2/SCC(=O)N2CN2C(=O)c3ccccc3C2=O)C1 | {
"ESOL (logS)": -5.4396158,
"LogP": 2.3475,
"Molecular Weight": 370.43400000000014,
"QED": 0.6039935637444971
} | C18H18N4O3S | ['[10*]N1C(=O)CS/C1=N\\N=C1/CCC(C)C1', '[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[8*]C[8*]', '[10*]N1C(=O)CS/C1=N\\N=C1/CCC(C)C1', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
C#CCN1CCN(C(=O)CNC(=O)c2ccc3c(c2)CCC3)CC1 | {
"ESOL (logS)": -4.983529400000002,
"LogP": 0.6825000000000008,
"Molecular Weight": 325.4120000000002,
"QED": 0.8286326659631217
} | C19H23N3O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
Cc1cccc(-[n+]2c(-c3cccc(Br)c3)[nH]c3nc4ccccc4nc32)c1 | {
"ESOL (logS)": -6.932276000000003,
"LogP": 5.125720000000004,
"Molecular Weight": 416.30200000000013,
"QED": 0.40599312451017017
} | C22H16BrN4+ | ['[14*]c1[nH]c2nc3ccccc3nc2[n+]1-c1cccc(C)c1', '[16*]c1cccc(Br)c1'] | [['[14*]c1[nH]c2nc3ccccc3nc2[n+]1-c1cccc(C)c1', '[16*]c1cccc(Br)c1', ['14', '16']]] |
O=c1c2c(Cl)cc(Cl)c(F)c2n(-c2ccccc2)c2ss/c(=N\c3ccccc3)c12 | {
"ESOL (logS)": -8.300438200000004,
"LogP": 6.945200000000004,
"Molecular Weight": 473.38100000000014,
"QED": 0.20195124387326502
} | C22H11Cl2FN2OS2 | ['[9*]n1c2ss/c(=N\\c3ccccc3)c2c(=O)c2c(Cl)cc(Cl)c(F)c21', '[16*]c1ccccc1'] | [['[9*]n1c2ss/c(=N\\c3ccccc3)c2c(=O)c2c(Cl)cc(Cl)c(F)c21', '[16*]c1ccccc1', ['9', '16']]] |
CCc1ccc(C(O)CNC(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -6.936016800000001,
"LogP": 3.0208200000000014,
"Molecular Weight": 283.371,
"QED": 0.8858721468430362
} | C18H21NO2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCSc1nn(CCSP(=O)(O)O)c(=N)s1 | {
"ESOL (logS)": -6.346442099999999,
"LogP": 1.3619699999999997,
"Molecular Weight": 301.35499999999996,
"QED": 0.5418258908310426
} | C6H12N3O3PS3 | ['[4*]CC', '[11*]S[11*]', '[9*]n1nc([14*])sc1=N', '[4*]CC[8*]', '[11*]SP(=O)(O)O'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[11*]SP(=O)(O)O', ['4', '11']], ['[4*]CC[8*]', '[9*]n1nc([14*])sc1=N', ['8', '9']], ['[11*]S[11*]', '[9*]n1nc([14*])sc1=N', ['11', '14']]] |
CCc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)o1 | {
"ESOL (logS)": -7.297875600000001,
"LogP": 2.1994,
"Molecular Weight": 348.4280000000002,
"QED": 0.8016020483611594
} | C16H20N4O3S | ['[8*]CC', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCc1ccc(O)cc1 | {
"ESOL (logS)": -15.626511800000003,
"LogP": 5.084700000000005,
"Molecular Weight": 573.7340000000004,
"QED": 0.21279753464454673
} | C34H43N3O5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@]([4*])(C)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCCC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@]([4*])(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@](... |
CC1Oc2c(cccc2C(=O)N2CCc3cc(F)ccc3C2)NC1=O | {
"ESOL (logS)": -4.154662800000001,
"LogP": 2.7436000000000007,
"Molecular Weight": 340.35400000000004,
"QED": 0.8683575322539895
} | C19H17FN2O3 | ['[16*]c1cccc2c1OC(C)C(=O)N2', '[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OC(C)C(=O)N2', ['6', '16']]] |
CC(=O)c1c(O)nc2ccccc2c1-c1ccccc1 | {
"ESOL (logS)": -5.088735200000001,
"LogP": 3.8100000000000023,
"Molecular Weight": 263.296,
"QED": 0.7151251202101735
} | C17H13NO2 | ['[6*]C(C)=O', '[16*]c1c(O)nc2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[6*]C(C)=O', '[16*]c1c(O)nc2ccccc2c1[16*]', ['6', '16']], ['[16*]c1c(O)nc2ccccc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C | {
"ESOL (logS)": -15.1865994,
"LogP": 1.8634999999999993,
"Molecular Weight": 514.6120000000003,
"QED": 0.20511230665616847
} | C26H42O10 | ['[4*][C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)CC)[C@H]([4*])C(C)C', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O'] | [['[1*]C(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*][C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)CC)[C@H]([4*])C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@H](C)CC)[C@H]([4*])C(C)C', ['3', '4']]] |
CNc1cc(COc2cc(C)ccc2C)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.399626400000002,
"LogP": 3.832340000000003,
"Molecular Weight": 286.331,
"QED": 0.6698037253485727
} | C16H18N2O3 | ['[5*]NC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]NC', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['8', '16']]] |
CC(C)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -16.2165606,
"LogP": 3.9010000000000025,
"Molecular Weight": 571.763,
"QED": 0.21922758634718462
} | C31H49N5O5 | ['[4*][C@@H](CC(C)C)[C@@H](O)CCC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H](CC(C)C)[C@@H](O)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=... |
OCCN1CN=C(Nc2nc3ccccc3o2)NC1 | {
"ESOL (logS)": -3.2771329999999996,
"LogP": 0.4081999999999995,
"Molecular Weight": 261.285,
"QED": 0.7416135194223364
} | C12H15N5O2 | ['[4*]CCO', '[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2o1'] | [['[4*]CCO', '[5*]NC1=NCN([5*])CN1', ['4', '5']], ['[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2o1', ['5', '14']]] |
CC(C)COc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1 | {
"ESOL (logS)": -18.608186600000007,
"LogP": 7.463000000000007,
"Molecular Weight": 531.6930000000003,
"QED": 0.20600189767932073
} | C33H41NO5 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCCCC(=O)O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]',... |
N#CCCCN1C(=O)COc2ccc(Cl)cc21 | {
"ESOL (logS)": -4.908830399999999,
"LogP": 2.36918,
"Molecular Weight": 250.685,
"QED": 0.7741874839397601
} | C12H11ClN2O2 | ['N#CCCCN1C(=O)COc2ccc(Cl)cc21'] | [] |
Cc1ccc(OCC(=O)Nc2nnc(C3CC3)s2)cc1 | {
"ESOL (logS)": -6.665126600000001,
"LogP": 2.7414200000000006,
"Molecular Weight": 289.36,
"QED": 0.9189109662220204
} | C14H15N3O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
O=C1COc2ccc(C(=O)NC3CCCC(C(F)(F)F)C3)cc2N1 | {
"ESOL (logS)": -4.919457400000001,
"LogP": 2.8684000000000003,
"Molecular Weight": 342.317,
"QED": 0.8684253211954919
} | C16H17F3N2O3 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
CC(C)c1nc2ccc(-c3nc4cc(N)ccc4n3C)cc2[nH]1 | {
"ESOL (logS)": -5.225373000000001,
"LogP": 3.8222000000000014,
"Molecular Weight": 305.385,
"QED": 0.5528883508967705
} | C18H19N5 | ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', '[14*]c1nc2cc(N)ccc2n1C'] | [['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']], ['[14*]c1nc2cc(N)ccc2n1C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['14', '16']]] |
C=CCNC(=O)c1csc(-c2cc3ccccc3n2C)n1 | {
"ESOL (logS)": -6.340862600000001,
"LogP": 3.217600000000002,
"Molecular Weight": 297.383,
"QED": 0.7516248455157114
} | C16H15N3OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc2ccccc2n1C', ['14', '14']]] |
Cc1cccc(OCCC(=O)NCC2CN3CCCCC3CO2)c1 | {
"ESOL (logS)": -7.3552074,
"LogP": 2.133419999999999,
"Molecular Weight": 332.44400000000013,
"QED": 0.8670168391556151
} | C19H28N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
Cc1ccc(NC(=O)c2c(C)oc3ncn(C)c(=O)c23)nc1 | {
"ESOL (logS)": -3.8355756000000003,
"LogP": 1.7906399999999998,
"Molecular Weight": 298.302,
"QED": 0.778652783958265
} | C15H14N4O3 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)oc2ncn(C)c(=O)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)oc2ncn(C)c(=O)c12', ['6', '16']]] |
Cn1ccc(NC(=O)CC(C)(C)c2ccccc2)n1 | {
"ESOL (logS)": -5.8491844,
"LogP": 2.7265000000000006,
"Molecular Weight": 257.337,
"QED": 0.9150757694484101
} | C15H19N3O | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2c(OCc3ccccc3)cccn2c1CC(=S)N(C)C | {
"ESOL (logS)": -7.682205400000001,
"LogP": 3.653220000000002,
"Molecular Weight": 339.46400000000006,
"QED": 0.6637853072694948
} | C19H21N3OS | ['[14*]c1c(C)nc2c([16*])cccn12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CC(=S)N(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1c(C)nc2c([16*])cccn12', ['3', '16']], ['[8*]CC(=S)N(C)C', '[14*]c1c(C)nc2c([16*])cccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(Cc1coc(-c2ccc(F)cc2)n1)C1CCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -8.919612400000002,
"LogP": 4.187000000000003,
"Molecular Weight": 365.4520000000001,
"QED": 0.6557763783416977
} | C22H24FN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(-c2coc3c(F)cc(F)cc3c2=O)cc1OC | {
"ESOL (logS)": -6.135207000000001,
"LogP": 3.7554000000000025,
"Molecular Weight": 318.27500000000003,
"QED": 0.7376791540810562
} | C17H12F2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1coc2c(F)cc(F)cc2c1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1coc2c(F)cc(F)cc2c1=O', ['16', '16']]] |
CCCOc1ccc(NC(=O)N2CCNC(=O)C2)cc1OCCC | {
"ESOL (logS)": -8.1070818,
"LogP": 2.227899999999999,
"Molecular Weight": 335.4040000000001,
"QED": 0.8006515565659946
} | C17H25N3O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNC(=O)C1', '[3*]O[3*]', '[4*]CCC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*... |
N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1 | {
"ESOL (logS)": -9.945243200000002,
"LogP": 4.152980000000004,
"Molecular Weight": 457.55900000000014,
"QED": 0.412078021693589
} | C25H23N5O2S | ['[8*]C([8*])C#N', '[14*]c1ccnc([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1', '[14*]c1nc2ccccc2s1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C([8*])C#N', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C([8*])C#N', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]... |
CCC(=O)N1C[C@H]2NC(=O)[C@@H]2C1 | {
"ESOL (logS)": -1.0173311999999994,
"LogP": -0.6468000000000003,
"Molecular Weight": 168.19599999999997,
"QED": 0.5290084254471594
} | C8H12N2O2 | ['[1*]C(=O)CC', '[5*]N1C[C@H]2NC(=O)[C@@H]2C1'] | [['[1*]C(=O)CC', '[5*]N1C[C@H]2NC(=O)[C@@H]2C1', ['1', '5']]] |
CCOCCC(=O)Nc1ccc(C)c(Br)c1 | {
"ESOL (logS)": -7.083498400000002,
"LogP": 3.1226200000000013,
"Molecular Weight": 286.169,
"QED": 0.8444996184638496
} | C12H16BrNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', ['5', '16']]] |
CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1 | {
"ESOL (logS)": -9.132991800000003,
"LogP": 2.8695000000000013,
"Molecular Weight": 467.6140000000003,
"QED": 0.6482849459890428
} | C26H37N5O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ... |
CC(C)(C(=O)NCCS(N)(=O)=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.3177728,
"LogP": 0.5080000000000008,
"Molecular Weight": 288.344,
"QED": 0.8268924977985376
} | C12H17FN2O3S | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[4*]CCS(N)(=O)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
N#Cc1cccc(-c2nnco2)c1 | {
"ESOL (logS)": -2.3904021999999996,
"LogP": 1.60828,
"Molecular Weight": 171.159,
"QED": 0.6533739738298736
} | C9H5N3O | ['[16*]c1cccc(C#N)c1', '[14*]c1nnco1'] | [['[14*]c1nnco1', '[16*]c1cccc(C#N)c1', ['14', '16']]] |
Cc1cc(C)c(NC(=O)CSc2nnc(C(C)(C)C)n2N)c(C)c1 | {
"ESOL (logS)": -6.2820654000000005,
"LogP": 2.9454600000000006,
"Molecular Weight": 347.4880000000001,
"QED": 0.6558800066722109
} | C17H25N5OS | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1 | {
"ESOL (logS)": -5.313296200000002,
"LogP": 3.791100000000003,
"Molecular Weight": 301.436,
"QED": 0.7866079418558641
} | C16H15NOS2 | ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cccs1', '[7*]=Cc1cccs1'] | [['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cccs1', ['7', '7']], ['[7*]=C1CN(C)CC(=[7*])C1=O', '[7*]=Cc1cccs1', ['7', '7']]] |
CCC(CO)NC(=O)Nc1cc(Cl)c(OC)cc1OC | {
"ESOL (logS)": -7.1123476,
"LogP": 2.2496,
"Molecular Weight": 302.75800000000004,
"QED": 0.7527690156025694
} | C13H19ClN2O4 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ncccc1Cl | {
"ESOL (logS)": -6.789367400000001,
"LogP": 4.604120000000002,
"Molecular Weight": 348.18899999999996,
"QED": 0.7508554396409923
} | C16H11Cl2N3O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1cc(C)n2cc(CNc3cc(F)ccc3C)nc2n1 | {
"ESOL (logS)": -5.638524400000001,
"LogP": 3.4057600000000017,
"Molecular Weight": 284.338,
"QED": 0.8011659222318315
} | C16H17FN4 | ['[14*]c1cn2c(C)cc(C)nc2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(C)cc(C)nc2n1', ['8', '14']]] |
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -16.881838200000004,
"LogP": 5.689500000000004,
"Molecular Weight": 616.6860000000003,
"QED": 0.12221650923097022
} | C35H37FN2O7 | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', '[8*]CC[C@@H](O)C[C@@H](O)CC(=O)O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c([16*])c1[14*]', ['8', '9']], ['[8*]CC[C@@H](O)C[C@@H](O)CC(=O)O', '[9*... |
Cc1cc(NC(=O)N2CCOCC2CC(C)C)no1 | {
"ESOL (logS)": -4.8123864,
"LogP": 2.26182,
"Molecular Weight": 267.329,
"QED": 0.9117803765132623
} | C13H21N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[8*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CC(=O)Nc1ccc(CC(=O)N(C)CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -5.5448592,
"LogP": 0.7341,
"Molecular Weight": 291.351,
"QED": 0.8694005826250611
} | C15H21N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ccc(F)cc1)N(CCC(F)(F)F)C[C@H](O)CO | {
"ESOL (logS)": -7.1325747999999995,
"LogP": 1.9651999999999998,
"Molecular Weight": 324.274,
"QED": 0.7006104439389796
} | C13H16F4N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[4*]C[C@H](O)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H](O)CO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=P(O)(O)OC(CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1 | {
"ESOL (logS)": -7.5816468000000015,
"LogP": -0.08590000000000009,
"Molecular Weight": 398.3490000000003,
"QED": 0.5192643932798814
} | C13H20FN2O7PS | ['[3*]OP(=O)(O)O', '[4*]CC([4*])C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCOCC1'] | [['[3*]OP(=O)(O)O', '[4*]CC([4*])C[4*]', ['3', '4']], ['[4*]CC([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
COc1cc(C)c(C(=O)NCCOc2ccccc2C)cc1OC | {
"ESOL (logS)": -8.7038024,
"LogP": 3.1294400000000016,
"Molecular Weight": 329.3960000000001,
"QED": 0.793057837805319
} | C19H23NO4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*... |
Cc1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)Nc1cccnc1 | {
"ESOL (logS)": -7.177306600000001,
"LogP": 4.033720000000002,
"Molecular Weight": 349.36500000000007,
"QED": 0.7468358307780761
} | C20H16FN3O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
Nn1c(SCc2ccccc2)nnc(NCc2ccccc2)c1=O | {
"ESOL (logS)": -7.2120238,
"LogP": 2.2565,
"Molecular Weight": 339.4240000000001,
"QED": 0.5291335188317063
} | C17H17N5OS | ['[14*]c1nnc([14*])n(N)c1=O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])n(N)c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n(N)c1=O', ['11', '14']]] |
CCN(CC)C(=O)Nc1ccc(NC(=O)C(C)C)cc1 | {
"ESOL (logS)": -6.983205600000001,
"LogP": 3.1548000000000016,
"Molecular Weight": 277.368,
"QED": 0.8681153710687715
} | C15H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5'... |
CCCOc1cc2sc(NC)nc2c2cccnc12 | {
"ESOL (logS)": -6.414088200000001,
"LogP": 3.6750000000000016,
"Molecular Weight": 273.361,
"QED": 0.7874720259410589
} | C14H15N3OS | ['[4*]CCC', '[3*]O[3*]', '[14*]c1nc2c(cc([16*])c3ncccc32)s1', '[5*]NC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c(cc([16*])c3ncccc32)s1', ['3', '16']], ['[5*]NC', '[14*]c1nc2c(cc([16*])c3ncccc32)s1', ['5', '14']]] |
COCC(NC(=O)c1cc2occc2[nH]1)C(N)=O | {
"ESOL (logS)": -4.6300304,
"LogP": -0.008999999999999952,
"Molecular Weight": 251.242,
"QED": 0.6936398001580822
} | C11H13N3O4 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2occc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2occc2[nH]1', ['6', '14']]] |
CC(=O)C1C(=O)CCC1=O | {
"ESOL (logS)": -1.3287235999999998,
"LogP": 0.12359999999999993,
"Molecular Weight": 140.138,
"QED": 0.48603401075381086
} | C7H8O3 | ['[6*]C(C)=O', '[15*]C1C(=O)CCC1=O'] | [['[6*]C(C)=O', '[15*]C1C(=O)CCC1=O', ['6', '15']]] |
O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.388487000000002,
"LogP": 3.201900000000002,
"Molecular Weight": 467.95000000000016,
"QED": 0.7485426331475146
} | C21H23ClFN3O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCC2(CC1)OCCN2[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)OCCN2[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)OCCN2[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc(-c2cnc(F)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 | {
"ESOL (logS)": -10.018320200000002,
"LogP": 5.010720000000004,
"Molecular Weight": 501.5430000000002,
"QED": 0.32598207758438874
} | C26H20FN5O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnc(F)c(C)c1', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnc(F)c(C)c1', ['16', '16... |
C[NH2+][C@H](Cc1cccc(Cl)c1)[C@@H]1CCOC2(CCC2)C1 | {
"ESOL (logS)": -6.256013200000002,
"LogP": 2.7936000000000014,
"Molecular Weight": 294.84600000000006,
"QED": 0.9077740442721215
} | C17H25ClNO+ | ['[5*][NH2+]C', '[4*][C@@H]([8*])C[8*]', '[16*]c1cccc(Cl)c1', '[15*][C@@H]1CCOC2(CCC2)C1'] | [['[4*][C@@H]([8*])C[8*]', '[5*][NH2+]C', ['4', '5']], ['[4*][C@@H]([8*])C[8*]', '[15*][C@@H]1CCOC2(CCC2)C1', ['8', '15']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCC(C)C1NCCc2ccccc2CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C1=O | {
"ESOL (logS)": -7.620440600000001,
"LogP": 3.2603000000000018,
"Molecular Weight": 520.7180000000002,
"QED": 0.5773466810564316
} | C31H44N4O3 | ['[8*]C(C)CC', '[13*]C1NC(=O)C(C)N(C)C(=O)C([13*])NCCc2ccccc2CCCCNC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)CC', '[13*]C1NC(=O)C(C)N(C)C(=O)C([13*])NCCc2ccccc2CCCCNC1=O', ['8', '13']], ['[8*]C[8*]', '[13*]C1NC(=O)C(C)N(C)C(=O)C([13*])NCCc2ccccc2CCCCNC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccccc2F)s1 | {
"ESOL (logS)": -4.083318800000001,
"LogP": 1.8000000000000003,
"Molecular Weight": 305.374,
"QED": 0.9196005716357784
} | C16H16FNO2S | ['CC(C)(C)C(=O)/C=c1\\[nH]c(=O)/c(=C\\c2ccccc2F)s1'] | [] |
CCOC(=O)CC(NC(=O)c1c(Cl)cccc1Cl)c1ccc(OCC)cc1 | {
"ESOL (logS)": -11.008173400000004,
"LogP": 4.816400000000003,
"Molecular Weight": 410.2970000000002,
"QED": 0.6343625966334904
} | C20H21Cl2NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6'... |
CCN(CC)c1cc(-c2cccnc2)nc(-c2ccncc2)n1 | {
"ESOL (logS)": -7.274871000000001,
"LogP": 3.4468000000000014,
"Molecular Weight": 305.38500000000005,
"QED": 0.722415111721892
} | C18H19N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', '[16*]c1ccncc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(Cc1ccc(F)c(F)c1)NCCC(O)c1ccccc1 | {
"ESOL (logS)": -7.6397448,
"LogP": 2.747200000000001,
"Molecular Weight": 305.324,
"QED": 0.8619435738453992
} | C17H17F2NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]CCC([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[4*]CCC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
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