smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)COC(=O)C(C)NC(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -6.344455,
"LogP": 2.0350999999999995,
"Molecular Weight": 309.4100000000001,
"QED": 0.8447477173167739
} | C16H27N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
COc1ccc(-n2cc(C#N)c3c(C)cc(C)nc32)cc1 | {
"ESOL (logS)": -4.994678,
"LogP": 3.5226200000000025,
"Molecular Weight": 277.327,
"QED": 0.7197573243152651
} | C17H15N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc(C#N)c2c(C)cc(C)nc21'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc(C#N)c2c(C)cc(C)nc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
N#CCCN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21 | {
"ESOL (logS)": -6.899796600000002,
"LogP": 3.7442800000000025,
"Molecular Weight": 323.37100000000004,
"QED": 0.9321994112813035
} | C19H18FN3O | ['[4*]CCC#N', '[5*]N1CCCc2c([16*])cccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N1CCCc2c([16*])cccc21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCc2c([16*])cccc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCCCCCCCCO[C@@]1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O | {
"ESOL (logS)": -13.605345800000006,
"LogP": 6.132200000000005,
"Molecular Weight": 467.4290000000002,
"QED": 0.3935357448942693
} | C21H27BrN2O3S | ['[4*]CCCCCCCCC', '[3*]O[3*]', '[4*][C@@]1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O'] | [['[3*]O[3*]', '[4*]CCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*][C@@]1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O', ['3', '4']]] |
COc1ccc2cccc3c2c1C(CNC(C)=O)CC3 | {
"ESOL (logS)": -5.430941800000001,
"LogP": 3.0143000000000013,
"Molecular Weight": 269.344,
"QED": 0.9298360224382312
} | C17H19NO2 | ['[3*]OC', '[4*]CC1CCc2cccc3ccc([16*])c1c23', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC1CCc2cccc3ccc([16*])c1c23', ['3', '16']], ['[4*]CC1CCc2cccc3ccc([16*])c1c23', '[5*]N[5*]', ['4', '5']]] |
Cc1noc(C)c1CC(=O)NC1(CO)CCCC1 | {
"ESOL (logS)": -4.759147999999999,
"LogP": 1.2552399999999995,
"Molecular Weight": 252.31399999999994,
"QED": 0.8454485858506899
} | C13H20N2O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
C[C@H]([NH2+]Cc1ccnc(O[C@H]2CCOC2)c1)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.804000799999999,
"LogP": 2.7272999999999996,
"Molecular Weight": 333.83899999999994,
"QED": 0.8838965062969187
} | C18H22ClN2O2+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*][C@H]1CCOC1', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*][C@H]1CCOC1', ['3', '15']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
Cn1nnnc1SCCNCc1cccnc1 | {
"ESOL (logS)": -5.610862199999999,
"LogP": 0.4869999999999995,
"Molecular Weight": 250.331,
"QED": 0.5941213050067159
} | C10H14N6S | ['[14*]c1nnnn1C', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCCC4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O | {
"ESOL (logS)": -20.904829000000003,
"LogP": 5.718400000000011,
"Molecular Weight": 1077.1349999999995,
"QED": 0.08044880274886124
} | C56H70BrN9O8 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])... |
NC(=O)c1cccc2[nH]c(C3CCN(C4CCCC4)CC3)nc12 | {
"ESOL (logS)": -5.420779400000001,
"LogP": 2.783800000000001,
"Molecular Weight": 312.4170000000001,
"QED": 0.9148284152386985
} | C18H24N4O | ['[6*]C(N)=O', '[14*]c1nc2c([16*])cccc2[nH]1', '[5*]N1CCC([15*])CC1', '[15*]C1CCCC1'] | [['[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1nc2c([16*])cccc2[nH]1', ['6', '16']], ['[14*]c1nc2c([16*])cccc2[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
[3H]C1([3H])c2sccc2CN(C(C(=O)OC)c2ccccc2Cl)C1([3H])[3H] | {
"ESOL (logS)": -6.155696422094401,
"LogP": 3.6739000000000024,
"Molecular Weight": 329.86119711200007,
"QED": 0.8045674217837908
} | C16H16ClNO2S | ['[5*]N1Cc2ccsc2C([3H])([3H])C1([3H])[3H]', '[1*]C(=O)C([4*])[8*]', '[3*]OC', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1Cc2ccsc2C([3H])([3H])C1([3H])[3H]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccccc1C(=O)NCC(O)c1cccn1C | {
"ESOL (logS)": -5.787957,
"LogP": 1.4970999999999999,
"Molecular Weight": 274.32,
"QED": 0.86813164914646
} | C15H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC([8*])O', '[14*]c1cccn1C', ['8', '14']]] |
CC(C)Nc1ncnc(Nc2nccs2)c1N | {
"ESOL (logS)": -5.001948199999999,
"LogP": 2.0791999999999997,
"Molecular Weight": 250.33100000000002,
"QED": 0.7695430712868945
} | C10H14N6S | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1nccs1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
Cc1ccc(F)cc1S(=O)(=O)Nc1ccccn1 | {
"ESOL (logS)": -4.914891000000001,
"LogP": 2.3299200000000004,
"Molecular Weight": 266.297,
"QED": 0.9271527736697044
} | C12H11FN2O2S | ['[12*]S(=O)(=O)c1cc(F)ccc1C', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
CCC(C)c1ccccc1N1CC(C(=O)NC(C)C(C)C)CC1=O | {
"ESOL (logS)": -8.470557400000002,
"LogP": 3.713700000000003,
"Molecular Weight": 330.4720000000001,
"QED": 0.8641309789304876
} | C20H30N2O2 | ['[8*]C(C)CC', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CC(Sc1nnnn1C)C(=O)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -5.4141316,
"LogP": 1.9391,
"Molecular Weight": 320.403,
"QED": 0.7394444424585735
} | C12H12N6OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnnn1C', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CC[C@@H]1CCCC[C@]2(C[C@H]3CCC4(O)C(C(=O)OCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)[C@@]5(CCC[C@H](C)O5)N=C(N2)N34)O1 | {
"ESOL (logS)": -27.3771136,
"LogP": 6.751100000000009,
"Molecular Weight": 833.2129999999997,
"QED": 0.04589193601270301
} | C46H84N6O7 | ['[8*]CC', '[13*][C@@H]1CCCC[C@]2(C[C@H]3CCC4(O)C([15*])[C@@]5(CCC[C@H](C)O5)N=C(N2)N34)O1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CCCN', '[4*]CC(O)CCN'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCCCCC[4*]', ['3', '4']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCC[C@]2(C[C@H]3CCC4(O)... |
CCc1ccccc1OC1CN(Cc2ccncc2)C1 | {
"ESOL (logS)": -6.8373680000000014,
"LogP": 2.9072000000000013,
"Molecular Weight": 268.36,
"QED": 0.8334482982087967
} | C17H20N2O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O | {
"ESOL (logS)": -15.514037400000003,
"LogP": 5.884500000000005,
"Molecular Weight": 280.4519999999999,
"QED": 0.3182616134760953
} | C18H32O2 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCCCCCCCC(=O)O'] | [['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCCCCCCCC(=O)O', ['7', '7']]] |
O=C(c1ccccc1)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | {
"ESOL (logS)": -3.1463612000000003,
"LogP": -1.6209000000000002,
"Molecular Weight": 348.3110000000001,
"QED": 0.48646604028924434
} | C16H16N2O7 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*]C1OC([13*])C(O)C1O', '[8*]CO'] | [['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['6', '16']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1O', ['8', '13']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*]C1OC([13*])C(O)C1O', ['9', '13']]] |
CCOCCCNC(=O)CN1C(=O)COc2ccccc21 | {
"ESOL (logS)": -7.104001,
"LogP": 0.9548000000000003,
"Molecular Weight": 292.335,
"QED": 0.7599705932725593
} | C15H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)COc2ccccc21'] | [['[1*]C(=O)CN1C(=O)COc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
Nc1cccc(-c2noc(CNC(=O)C3CCCC3)n2)c1 | {
"ESOL (logS)": -5.452152999999999,
"LogP": 2.1252000000000004,
"Molecular Weight": 286.335,
"QED": 0.8395565217809398
} | C15H18N4O2 | ['[16*]c1cccc(N)c1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
Cn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCSCC(N)C(=O)O)cc21 | {
"ESOL (logS)": -11.528875400000002,
"LogP": 0.41530000000000206,
"Molecular Weight": 440.5220000000002,
"QED": 0.275827055639344
} | C19H28N4O6S | ['[14*]c1nc2ccc([16*])cc2n1C', '[8*]C(O)CCC(=O)O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC(N)C(=O)O'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc([16*])cc2n1C', ['5', '16']], ['[8*]C(O)CCC(=O)O', '[14*]c1nc2ccc([16*])cc2n1C', ['8', '14']]] |
O=C(CNC(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -5.534057800000001,
"LogP": 2.2993000000000006,
"Molecular Weight": 239.27400000000003,
"QED": 0.8320121631038478
} | C15H13NO2 | ['[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)(CNS(=O)(=O)c1ccccc1)N1CCOCC1 | {
"ESOL (logS)": -5.737820600000001,
"LogP": 1.0756999999999999,
"Molecular Weight": 298.4080000000001,
"QED": 0.8834300847677157
} | C14H22N2O3S | ['[4*]CC([4*])(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[5*]N1CCOCC1'] | [['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
COc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.507741600000003,
"LogP": 5.487700000000006,
"Molecular Weight": 405.5630000000001,
"QED": 0.5730223506408033
} | C25H27NO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCC2(CC1)OCCc1c2csc1[14*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)OCCc1c2csc1[14*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC2(CC1)OCCc1c2csc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -4.171168000000003,
"LogP": 3.9895800000000037,
"Molecular Weight": 314.47300000000007,
"QED": 0.6783482713369878
} | C20H30N2O | ['CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@@H]12'] | [] |
C[C@@H]1C(OC(=O)Cc2ccccn2)CC2CC1C2(C)C | {
"ESOL (logS)": -5.596871200000001,
"LogP": 3.238000000000002,
"Molecular Weight": 273.376,
"QED": 0.7936396789217671
} | C17H23NO2 | ['[15*]C1CC2CC([C@@H]1C)C2(C)C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2CC([C@@H]1C)C2(C)C', ['3', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)CCCCNC1=O | {
"ESOL (logS)": -7.202324000000003,
"LogP": 1.6515999999999995,
"Molecular Weight": 518.6800000000004,
"QED": 0.5445317529880498
} | C26H38N4O5S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CCCCNC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])N(C)C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)CCCCNC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])N(C)C1=O', ['5', '15']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CCCCNC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])N(C)C1=O', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)CCCCNC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])N(... |
CCOC(=O)Nc1ccc(Br)cc1F | {
"ESOL (logS)": -4.735541600000001,
"LogP": 3.156600000000002,
"Molecular Weight": 262.078,
"QED": 0.8884931082562616
} | C9H9BrFNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']]] |
O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCCCC1 | {
"ESOL (logS)": -6.312428200000003,
"LogP": 5.006300000000004,
"Molecular Weight": 317.81600000000014,
"QED": 0.7800508270725044
} | C18H20ClNO2 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl', '[5*]N1CCCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 | {
"ESOL (logS)": -5.5324738,
"LogP": 2.5315000000000003,
"Molecular Weight": 345.42400000000004,
"QED": 0.9292387185694546
} | C17H19N3O3S | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CN(C)C(=O)CNC(=O)NC1CCc2c(Cl)cccc21 | {
"ESOL (logS)": -4.7100349999999995,
"LogP": 1.7147,
"Molecular Weight": 295.77,
"QED": 0.8917137483079839
} | C14H18ClN3O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCc2c(Cl)cccc21'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2c(Cl)cccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1 | {
"ESOL (logS)": -4.166114400000001,
"LogP": 3.549000000000002,
"Molecular Weight": 260.36199999999997,
"QED": 0.8397403493900831
} | C14H16N2OS | ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N=C1N'] | [['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)N=C1N', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
N#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1 | {
"ESOL (logS)": -5.0554168000000015,
"LogP": 3.6154600000000023,
"Molecular Weight": 288.335,
"QED": 0.7215755458087255
} | C16H8N4S | ['[16*]c1ccc(C#N)cc1', '[14*]c1nsc([14*])n1', '[16*]c1ccc(C#N)cc1'] | [['[14*]c1nsc([14*])n1', '[16*]c1ccc(C#N)cc1', ['14', '16']], ['[14*]c1nsc([14*])n1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)CN)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C | {
"ESOL (logS)": -11.159414600000002,
"LogP": 0.8154400000000024,
"Molecular Weight": 589.6270000000002,
"QED": 0.16250528424443533
} | C26H31N5O9S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc(C)c([16*])c(C)c2c1=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)CN', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]NC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]',... |
N#Cc1ccc(OCc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1 | {
"ESOL (logS)": -11.862350000000003,
"LogP": 4.876580000000004,
"Molecular Weight": 584.5330000000001,
"QED": 0.20464617774262508
} | C31H20F4N6O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc(C#Cc2ccc([16*])cc2)cn1', '[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', ['8', '9']], ['[8*]CC([8*])(O)C([8*])(F)F', '[14*]c1ccc(C#Cc2ccc([16*])cc2)cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc(C#Cc2ccc([16*])cc2)cn1', ['8', '16']], ['[8*]CC([8*])(O)C([8*]... |
CNC(=O)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1 | {
"ESOL (logS)": -6.428455600000002,
"LogP": 2.7917000000000014,
"Molecular Weight": 365.43300000000016,
"QED": 0.8740904745559969
} | C21H23N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2ccccc2N[C@H]1[13*]', '[8*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2N[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[10*]N1C(=O)c2ccccc2N[C@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
C=CCNc1nnc(SC(C)C(=O)NC2CC2)s1 | {
"ESOL (logS)": -7.449318,
"LogP": 1.8951999999999998,
"Molecular Weight": 284.40999999999997,
"QED": 0.5910797451375762
} | C11H16N4OS2 | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCCCCCn1c(=O)c2c3c(cnc2n(CCCCCC)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 | {
"ESOL (logS)": -13.111190400000007,
"LogP": 5.214400000000006,
"Molecular Weight": 491.6320000000005,
"QED": 0.42538207990858146
} | C29H37N3O4 | ['[8*]CCCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', '[8*]CCCCCC'] | [['[8*]CCCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']], ['[8*]CCCCCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']]] |
CS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1 | {
"ESOL (logS)": -5.184144400000001,
"LogP": 2.608900000000001,
"Molecular Weight": 281.37699999999995,
"QED": 0.9259465364677466
} | C14H19NO3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(NCc1ccccc1F)c1nnc2ccccc2n1 | {
"ESOL (logS)": -4.7992805999999995,
"LogP": 2.0938999999999997,
"Molecular Weight": 282.278,
"QED": 0.798424474258563
} | C15H11FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[14*]c1nnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(=O)CCCCCCC)[C@H]2[C@@H]1OC(=O)CCCCCCC | {
"ESOL (logS)": -21.481683800000006,
"LogP": 6.268500000000006,
"Molecular Weight": 734.9239999999999,
"QED": 0.05019400427901979
} | C40H62O12 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)CCCCCCC', '[3*]O[3*]', '[1*]C(=O)CCCCCCC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', ['3', '4']], ['[3... |
CCc1noc(CC)c1CNC(=O)N1CCC(n2cncn2)CC1 | {
"ESOL (logS)": -6.359617600000002,
"LogP": 1.9376000000000002,
"Molecular Weight": 332.4080000000001,
"QED": 0.9035901741369594
} | C16H24N6O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[9*]n1cncn1', '[5... |
CC(=O)NC(C(=O)NCc1cnn(-c2ccccc2)c1)C(C)C | {
"ESOL (logS)": -6.8722078,
"LogP": 1.6492,
"Molecular Weight": 314.38900000000007,
"QED": 0.8510090439243552
} | C17H22N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -10.119127800000006,
"LogP": 4.176400000000011,
"Molecular Weight": 868.7090000000003,
"QED": 0.08243753991708622
} | C43H32O20 | ['[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1cc(O)c(=O)c2c(O)c(O)cc([16*])c2c1', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(... |
CCCN(CCOC)C(=O)c1cc(C)nc2cc(F)ccc12 | {
"ESOL (logS)": -7.973042600000001,
"LogP": 3.180920000000002,
"Molecular Weight": 304.365,
"QED": 0.8229090881678937
} | C17H21FN2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
O=C1CSC(N/N=C\CSc2ccc(Cl)cc2)=N1 | {
"ESOL (logS)": -5.924056600000001,
"LogP": 2.6369000000000007,
"Molecular Weight": 299.80800000000005,
"QED": 0.5274343677324067
} | C11H10ClN3OS2 | ['[4*]C/C=N\\NC1=NC(=O)CS1', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C/C=N\\NC1=NC(=O)CS1', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
COc1ccc2cccc(CC(=O)N(c3cnn(C)c3)C(C)C)c2c1 | {
"ESOL (logS)": -7.614602600000001,
"LogP": 3.5660000000000025,
"Molecular Weight": 337.42300000000006,
"QED": 0.7149948778969117
} | C20H23N3O2 | ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[16*]c1cnn(C)c1', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cccc([16*])c2c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2cccc([16*])c2c1', ['8', '16']]] |
CC(C)NC(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1 | {
"ESOL (logS)": -6.2011786,
"LogP": 2.6938000000000013,
"Molecular Weight": 317.43300000000005,
"QED": 0.8967034332160613
} | C18H27N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8',... |
C/C=C/c1cc(OC)c(OC)c(OC)c1.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -16.243056199999998,
"LogP": 10.134199999999995,
"Molecular Weight": 594.9210000000003,
"QED": 0.28904116679977043
} | C39H62O4 | ['[7*]=CC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['7', '7']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H... |
CC1CCC([NH2+][C@H](C(N)=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.188528400000001,
"LogP": 1.4942000000000004,
"Molecular Weight": 265.35200000000003,
"QED": 0.8511614926539184
} | C15H22FN2O+ | ['[15*]C1CCC(C)CC1', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C(N)=O', '[16*]c1ccc(F)cc1'] | [['[4*][C@@H]([8*])C(N)=O', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[4*][C@@H]([8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
c1[nH]nc(C2CCCCC2)c1-c1nc(C2CCOC2)no1 | {
"ESOL (logS)": -5.3488952,
"LogP": 3.011300000000001,
"Molecular Weight": 288.351,
"QED": 0.9390365904410021
} | C15H20N4O2 | ['[14*]c1n[nH]cc1[16*]', '[15*]C1CCCCC1', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[14*]c1n[nH]cc1[16*]', '[15*]C1CCCCC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1n[nH]cc1[16*]', ['14', '16']]] |
Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c1oc(=O)c1ccccc12 | {
"ESOL (logS)": -10.028831400000003,
"LogP": 4.098920000000003,
"Molecular Weight": 465.88900000000024,
"QED": 0.31423569359703024
} | C25H20ClNO6 | ['[16*]c1ccc2c(oc(=O)c3ccccc32)c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(oc(=O)c3ccccc32)c1C', ['3', '16']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COCCN1CCN(C(=O)NCCc2nc3ccccc3[nH]2)CC1=O | {
"ESOL (logS)": -6.4070266,
"LogP": 0.6056000000000004,
"Molecular Weight": 345.4030000000001,
"QED": 0.802361508653255
} | C17H23N5O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=c1c(Br)c(OCCc2ccccc2)cnn1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -9.106447800000002,
"LogP": 4.923300000000003,
"Molecular Weight": 440.12400000000014,
"QED": 0.5659901523770992
} | C18H13BrCl2N2O2 | ['[9*]n1ncc([16*])c(Br)c1=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc([16*])c(Br)c1=O', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ncc([16*])c(Br)c1=O', '[16*]c1c(Cl)cccc1Cl', ['9', '16']]] |
O=C([O-])CSc1ccc2nc3ccccc3c(O)c2c1.[Na+] | {
"ESOL (logS)": -2.901245199999999,
"LogP": -1.0604000000000005,
"Molecular Weight": 307.30600000000004,
"QED": 0.37927571859819276
} | C15H10NNaO3S | ['[4*]CC(=O)[O-]', '[11*]S[11*]', '[16*]c1ccc2nc3ccccc3c(O)c2c1', '[Na+]'] | [['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc2nc3ccccc3c(O)c2c1', ['11', '16']]] |
O=C(Cn1c(Cc2ccccc2)c(Cl)nc(NNC(=O)c2ccccc2)c1=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -14.867596400000004,
"LogP": 5.0206000000000035,
"Molecular Weight": 739.1320000000003,
"QED": 0.1371089060604777
} | C34H26ClF3N6O6S | ['[1*]C(=O)C[8*]', '[6*]C(=O)NNc1nc(Cl)c([14*])n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)NNc1nc(Cl)c([14*])n([9*])c1=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6',... |
COc1ccc(NC(=O)c2ccc(CNC(C)=O)cc2)c2cccnc12 | {
"ESOL (logS)": -7.283252000000001,
"LogP": 3.131800000000001,
"Molecular Weight": 349.39000000000004,
"QED": 0.741513566888064
} | C20H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
CCOc1ccc(O)c(-c2cc(-c3ccccc3)nc(N)n2)c1 | {
"ESOL (logS)": -6.4467616,
"LogP": 3.4971000000000014,
"Molecular Weight": 307.35300000000007,
"QED": 0.7707235648249705
} | C18H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1 | {
"ESOL (logS)": -6.7111496000000015,
"LogP": 3.559040000000002,
"Molecular Weight": 322.4120000000001,
"QED": 0.7987503864368153
} | C19H22N4O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(C)nc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])c(C)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1 | {
"ESOL (logS)": -8.940326600000002,
"LogP": 3.9826000000000024,
"Molecular Weight": 540.853,
"QED": 0.38290248156079687
} | C24H23BrClN7O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccccc1Cl', '[16*]c1ccc(Br)cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nc([14*])c([16*])c1[14*... |
O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCCC1 | {
"ESOL (logS)": -5.051811800000001,
"LogP": 3.302500000000001,
"Molecular Weight": 298.2640000000001,
"QED": 0.9242712573651265
} | C14H13F3N2O2 | ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', '[3*]OC(F)(F)F', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']]] |
CC(=O)O.CC(C)(C)OC(=O)N(C(=O)c1cccc(C2(C#N)CC2)c1Cl)c1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F | {
"ESOL (logS)": -13.565767000000005,
"LogP": 7.852580000000007,
"Molecular Weight": 708.1680000000001,
"QED": 0.19260888563447298
} | C34H31ClFN5O7S | ['CC(=O)O', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1Cl', '[15*]C1(C#N)CC1', '[16*]c1ccc(F)c([16*])c1', '[3*]O[3*]', '[14*]c1ccc2nc([14*])sc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2nc([14*])sc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)c([... |
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3ccc(Br)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | {
"ESOL (logS)": -10.570863800000001,
"LogP": 4.314300000000003,
"Molecular Weight": 714.6540000000001,
"QED": 0.24820068862073608
} | C35H44BrN3O8 | ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[3*]OC', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', ['3', '15']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', ['... |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4 | {
"ESOL (logS)": -3.620399000000001,
"LogP": 1.8839,
"Molecular Weight": 405.4100000000002,
"QED": 0.4662934165208209
} | C22H19N3O5 | ['CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4'] | [] |
CC(C)CCN(C)C(=O)c1ccc(-n2ccnc2)cc1 | {
"ESOL (logS)": -6.908408800000002,
"LogP": 2.990400000000002,
"Molecular Weight": 271.36400000000003,
"QED": 0.8381522646792693
} | C16H21N3O | ['[4*]CCC(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
NCCCCCCCCNC(=O)CCN | {
"ESOL (logS)": -8.652055200000001,
"LogP": 0.7507000000000008,
"Molecular Weight": 215.34099999999998,
"QED": 0.4703554714753928
} | C11H25N3O | ['[4*]CCCCCCCCN', '[5*]N[5*]', '[1*]C(=O)CCN'] | [['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCN', '[5*]N[5*]', ['4', '5']]] |
O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1 | {
"ESOL (logS)": -7.489368800000001,
"LogP": 3.8824000000000014,
"Molecular Weight": 306.364,
"QED": 0.8164911337226565
} | C14H10O4S2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[11*]SS[11*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SS[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]SS[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
NC(=O)c1c(NC(=O)c2ccc(CN3CCOCC3)cc2)sc2c1CCCC2 | {
"ESOL (logS)": -7.325488200000002,
"LogP": 2.8103000000000007,
"Molecular Weight": 399.5160000000002,
"QED": 0.8097000936154245
} | C21H25N3O3S | ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1ccc2c(O)cc(O)cc2o1 | {
"ESOL (logS)": -1.3071325999999999,
"LogP": 1.2042,
"Molecular Weight": 178.143,
"QED": 0.5944732341477991
} | C9H6O4 | ['O=c1ccc2c(O)cc(O)cc2o1'] | [] |
COCc1ncn2c1CN(C(=O)c1ccncc1)CC2 | {
"ESOL (logS)": -4.0990246,
"LogP": 1.0805000000000002,
"Molecular Weight": 272.3080000000001,
"QED": 0.8386034028599106
} | C14H16N4O2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCn2cnc([14*])c2C1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cnc([14*])c2C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCn2cnc([14*])c2C1', ['8', '14']]] |
CNC(=O)c1cccc(CNc2cc(F)cc(F)c2)c1 | {
"ESOL (logS)": -6.0989682,
"LogP": 2.9365000000000006,
"Molecular Weight": 276.28599999999994,
"QED": 0.9011285386317673
} | C15H14F2N2O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Fc1cncc(C2NCCc3cc4[nH]ccc4cc32)c1 | {
"ESOL (logS)": -3.8236764,
"LogP": 2.937100000000001,
"Molecular Weight": 267.30699999999996,
"QED": 0.7114162627155776
} | C16H14FN3 | ['Fc1cncc(C2NCCc3cc4[nH]ccc4cc32)c1'] | [] |
COc1ccc2c(c1)C(CN)=CCO2 | {
"ESOL (logS)": -3.1423369999999995,
"LogP": 1.4297,
"Molecular Weight": 191.22999999999996,
"QED": 0.7686789934753561
} | C11H13NO2 | ['[3*]OC', '[16*]c1ccc2c(c1)C(CN)=CCO2'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(CN)=CCO2', ['3', '16']]] |
C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N | {
"ESOL (logS)": -5.8789376,
"LogP": 3.0286800000000005,
"Molecular Weight": 263.36599999999993,
"QED": 0.6461460173600876
} | C13H17N3OS | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1N', '[6*]C(=O)C(C)(C)C'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1N', ['5', '14']], ['[6*]C(=O)C(C)(C)C', '[14*]c1sc([14*])c(C#N)c1N', ['6', '14']]] |
CCCCNc1cc(-c2c(-c3ccc(F)cc3)nn3cccc(F)c23)ccn1 | {
"ESOL (logS)": -9.794946200000002,
"LogP": 5.553500000000004,
"Molecular Weight": 378.42600000000004,
"QED": 0.44716330408075705
} | C22H20F2N4 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[14*]c1nn2cccc(F)c2c1[16*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[14*]c1nn2cccc(F)c2c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[14*]c1nn2cccc(F)c2c1[16*]', ['16', '16']]] |
CC(C)c1cccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 | {
"ESOL (logS)": -5.805576400000001,
"LogP": 3.1739000000000015,
"Molecular Weight": 345.4870000000001,
"QED": 0.7370480626492484
} | C20H31N3O2 | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC(C)(C)NC(C)(C)C1', ['5', '15']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)NC(=O)CSc1nnc(-c2ccc3c(c2)CCCC3)n1C | {
"ESOL (logS)": -7.155688800000003,
"LogP": 2.9776000000000016,
"Molecular Weight": 344.4840000000002,
"QED": 0.8473125334407231
} | C18H24N4OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc2c(c1)CCCC2', ['14', '16']]] |
CCC(=O)NCC1CCCN(C(=O)NCc2cccc(OC)c2)C1 | {
"ESOL (logS)": -7.367368399999999,
"LogP": 2.143,
"Molecular Weight": 333.4320000000001,
"QED": 0.8378017903977677
} | C18H27N3O3 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']],... |
COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1 | {
"ESOL (logS)": -6.300936799999999,
"LogP": 1.1995999999999998,
"Molecular Weight": 289.224,
"QED": 0.35506440343848766
} | C11H16NO6P | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C(CCC(=O)NO)P(=O)(O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(CCC(=O)NO)P(=O)(O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCCCN(CCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -18.752789800000006,
"LogP": 6.7731000000000074,
"Molecular Weight": 635.7640000000002,
"QED": 0.0779330741396476
} | C41H37N3O4 | ['[4*]CCCC#C', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']... |
O=C(C1CCOC1)N1CCN(C(c2ccccc2)C(F)(F)F)CC1 | {
"ESOL (logS)": -5.5411792,
"LogP": 2.470700000000001,
"Molecular Weight": 342.3610000000001,
"QED": 0.8460245882975006
} | C17H21F3N2O2 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(C(=O)NCCO)c3)cc21 | {
"ESOL (logS)": -9.284537800000003,
"LogP": 0.8599000000000001,
"Molecular Weight": 489.4840000000002,
"QED": 0.3441837112088821
} | C26H23N3O7 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', '[4*]CC#C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*... |
COc1c(Cl)c(/C=C/C(=O)N2CCC=CC2=O)c(Cl)c(OC)c1OC | {
"ESOL (logS)": -7.713557200000002,
"LogP": 3.347500000000002,
"Molecular Weight": 386.2310000000001,
"QED": 0.7266523197009472
} | C17H17Cl2NO5 | ['[3*]OC', '[7*]=Cc1c(Cl)c([16*])c([16*])c([16*])c1Cl', '[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', ['1', '10']], ['[3*]OC', '[7*]=Cc1c(Cl)c([16*])c([16*])c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[7*]=Cc1c(Cl)c([16*])c([16*])c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[7*]=Cc1c(Cl)c([16*])c([16*])c([16*])c1Cl', ['3', '16']], ['[7*]=Cc1c(Cl)c([16*])c([16*])c([16*])c1Cl', '[1*]C(=O... |
O=C(c1cccs1)C(O)O | {
"ESOL (logS)": -2.0568486,
"LogP": 0.24149999999999988,
"Molecular Weight": 158.178,
"QED": 0.4785779782078053
} | C6H6O3S | ['[6*]C(=O)C(O)O', '[14*]c1cccs1'] | [['[6*]C(=O)C(O)O', '[14*]c1cccs1', ['6', '14']]] |
CCOc1ccc(C(=O)Nc2ccc(CC(=O)NC)cc2)cc1 | {
"ESOL (logS)": -7.5411308,
"LogP": 2.626100000000001,
"Molecular Weight": 312.369,
"QED": 0.861402313768187
} | C18H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*]... |
O=c1c2c(Cl)cccc2[se]n1-c1ccc2cccc(O)c2n1 | {
"ESOL (logS)": -4.440759600000001,
"LogP": 2.9549000000000007,
"Molecular Weight": 375.67300000000006,
"QED": 0.5204493197901773
} | C16H9ClN2O2Se | ['O=c1c2c(Cl)cccc2[se]n1-c1ccc2cccc(O)c2n1'] | [] |
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1 | {
"ESOL (logS)": -2.2595623999999996,
"LogP": 1.5448999999999997,
"Molecular Weight": 350.3670000000001,
"QED": 0.31820485158631934
} | C18H22O7 | ['C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1'] | [] |
O=C1NCCN(S(=O)(=O)Cc2ccccc2)C1c1ccccc1 | {
"ESOL (logS)": -5.648920800000001,
"LogP": 1.6894999999999998,
"Molecular Weight": 330.40900000000005,
"QED": 0.9275670499866532
} | C17H18N2O3S | ['[5*]N1CCNC(=O)C1[13*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N1CCNC(=O)C1[13*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCNC(=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc2nc3cc(Cl)ccc3c(N(CCCN(C)C)/C(C)=N/CCCN(C)C)c2n1 | {
"ESOL (logS)": -12.645619800000006,
"LogP": 4.573200000000004,
"Molecular Weight": 471.0490000000004,
"QED": 0.18705215274552064
} | C25H35ClN6O | ['[3*]OC', '[14*]c1ccc2nc3cc(Cl)ccc3c([16*])c2n1', '[4*]CCC/N=C(\\C)N([5*])[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[5*]N(C)C'] | [['[3*]OC', '[14*]c1ccc2nc3cc(Cl)ccc3c([16*])c2n1', ['3', '14']], ['[4*]CCC[4*]', '[4*]CCC/N=C(\\C)N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC/N=C(\\C)N([5*])[5*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC/N=C(\\C)N([5*])[5*]', '[14*]c1ccc2nc3cc(Cl)ccc3c([16*])c2n1', ['5', '16']]] |
Cc1ccc(N)c(Nc2ccccc2C)c1 | {
"ESOL (logS)": -4.6586564,
"LogP": 3.629240000000001,
"Molecular Weight": 212.29600000000005,
"QED": 0.745890141810382
} | C14H16N2 | ['[16*]c1cc(C)ccc1N', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[5*]N[5*]', '[16*]c1cc(C)ccc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2 | {
"ESOL (logS)": -5.3548312000000005,
"LogP": 2.4919000000000002,
"Molecular Weight": 331.44100000000014,
"QED": 0.8645006262459216
} | C17H21N3O2S | ['[5*]N(C)C', '[14*]c1nc([14*])c2c(n1)CCCC2', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[5*]N(C)C', '[14*]c1nc([14*])c2c(n1)CCCC2', ['5', '14']], ['[14*]c1nc([14*])c2c(n1)CCCC2', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
Clc1ccccc1-c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)co1 | {
"ESOL (logS)": -8.243856800000003,
"LogP": 4.041500000000003,
"Molecular Weight": 411.8890000000002,
"QED": 0.6311604330829418
} | C22H22ClN3O3 | ['[16*]c1ccccc1Cl', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CNC(=O)CSCc1c(F)cccc1Cl | {
"ESOL (logS)": -5.6866054,
"LogP": 2.4583000000000004,
"Molecular Weight": 247.722,
"QED": 0.8857135609061894
} | C10H11ClFNOS | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CCCC[C@H]([NH3+])C(=O)NC[C@@H]1CN(C)CCO1 | {
"ESOL (logS)": -4.982382800000001,
"LogP": -0.7660999999999969,
"Molecular Weight": 244.35899999999995,
"QED": 0.6447537475286835
} | C12H26N3O2+ | ['[1*]C(=O)[C@@H]([NH3+])CCCC', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CN(C)CCO1'] | [['[1*]C(=O)[C@@H]([NH3+])CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CN(C)CCO1', ['8', '13']]] |
COc1ccc(CNC(=O)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -5.5335958,
"LogP": 2.3308,
"Molecular Weight": 257.289,
"QED": 0.8834067407646293
} | C15H15NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=CCOc1c(Cl)cc(N)cc1NC(=O)OC | {
"ESOL (logS)": -5.6746108,
"LogP": 2.6653000000000002,
"Molecular Weight": 256.68899999999996,
"QED": 0.6416010116989422
} | C11H13ClN2O3 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc(N)cc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)cc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(N)cc(Cl)c1[16*]', ['5', '16']]] |
C1CCC(n2nnnc2SCc2nc(C3CC3)no2)C1 | {
"ESOL (logS)": -6.299448600000002,
"LogP": 2.3409000000000004,
"Molecular Weight": 292.36800000000005,
"QED": 0.7819992297817658
} | C12H16N6OS | ['[15*]C1CCCC1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
FC(F)Oc1ccc(-c2nnc3n2C(CCCc2ccccc2)CNC3)cc1 | {
"ESOL (logS)": -9.662097000000003,
"LogP": 4.213700000000003,
"Molecular Weight": 384.43000000000006,
"QED": 0.6629158323505341
} | C21H22F2N4O | ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', '[8*]CCCC1CNCc2nnc([14*])n21', '[16*]c1ccccc1'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCC1CNCc2nnc([14*])n21', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCCC1CNCc2nnc([14*])n21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
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