smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)CN(C)C(=O)CSc1cccs1 | {
"ESOL (logS)": -5.7450904000000005,
"LogP": 1.4716000000000002,
"Molecular Weight": 259.35200000000003,
"QED": 0.593258890559034
} | C10H13NO3S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cccs1', ['11', '14']]] |
O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1 | {
"ESOL (logS)": -9.435622200000003,
"LogP": 3.1921000000000017,
"Molecular Weight": 547.5160000000003,
"QED": 0.18911880901212147
} | C29H25NO10 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1C2CCC(C2)[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', '[6*]C([6*])=O', '[16*]c1cccc(O)c1[16*]', '[6*]C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C2CCC(C2)[C@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1C2CCC(C2)[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', ['6... |
CC1CCCCN1C(=O)CNc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -6.195870600000001,
"LogP": 2.733600000000001,
"Molecular Weight": 333.82300000000004,
"QED": 0.9340971753655027
} | C16H20ClN5O | ['[5*]N1CCCCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CCN1CC(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O | {
"ESOL (logS)": -4.6962774000000005,
"LogP": 1.2143799999999996,
"Molecular Weight": 344.39000000000016,
"QED": 0.8266907734912006
} | C18H21FN4O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CC(C)OCCC(=O)N(C)C(C)c1cc(F)ccc1F | {
"ESOL (logS)": -7.9956298000000015,
"LogP": 3.2993000000000023,
"Molecular Weight": 285.334,
"QED": 0.8023190676246296
} | C15H21F2NO2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
C=C1CNCCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | {
"ESOL (logS)": -7.280544400000003,
"LogP": 3.427520000000003,
"Molecular Weight": 427.6140000000002,
"QED": 0.7598945942262556
} | C24H33N3O2S | ['[5*]N1CCCNCC(=C)CN([5*])CCC1', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[4*]C[8*]', '[5*]N1CCCNCC(=C)CN([5*])CCC1', ['4', '5']], ['[5*]N1CCCNCC(=C)CN([5*])CCC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1[C@H]1CC[C@@H](C(=O)N2CCN(C)CC2)CC1 | {
"ESOL (logS)": -10.945353000000004,
"LogP": 5.768720000000005,
"Molecular Weight": 584.687,
"QED": 0.3553709514051174
} | C31H39F3N6O2 | ['[3*]OC', '[14*]c1nc(C)nc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc(N)c1', '[8*]C(F)(F)F', '[15*][C@H]1CC[C@@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)nc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2cc([16*])c([16*])cc12', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@@H]([15*])CC1', ['6', '15']], ['[4*][C@@H]([8*])C', '... |
O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -9.349623000000005,
"LogP": 4.198700000000003,
"Molecular Weight": 454.9100000000004,
"QED": 0.5559470804293984
} | C24H23ClN2O5 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc... |
CC(C)N(C)c1ccc(NCc2nccn2Cc2ccccc2)cc1F | {
"ESOL (logS)": -9.7273694,
"LogP": 4.527200000000003,
"Molecular Weight": 352.457,
"QED": 0.6782206586056944
} | C21H25FN4 | ['[4*]C(C)C', '[5*]N([5*])C', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1... |
O=C(CO)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 | {
"ESOL (logS)": -7.554511600000003,
"LogP": 2.8741000000000003,
"Molecular Weight": 472.5530000000004,
"QED": 0.45604912468066106
} | C25H28N8O2 | ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c2cnccc2c2cnc([14*])nc21', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[9*]n1c2cnccc2c2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
CC(CCn1cccn1)NC(=O)Cc1ccsc1 | {
"ESOL (logS)": -6.894592199999999,
"LogP": 2.0820999999999996,
"Molecular Weight": 263.366,
"QED": 0.867097662531647
} | C13H17N3OS | ['[4*]C(C)CC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc2cc[nH]c2c1 | {
"ESOL (logS)": -6.7404068000000015,
"LogP": 3.665000000000002,
"Molecular Weight": 316.36400000000003,
"QED": 0.6032746768475625
} | C19H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)Cc1ccc(C(O)CNC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.9795474,
"LogP": 3.410000000000002,
"Molecular Weight": 303.42699999999996,
"QED": 0.8589224807971845
} | C17H21NO2S | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccccc1C(=O)Nc1ccsc1-c1nnc(C2CC2)o1 | {
"ESOL (logS)": -7.674562400000002,
"LogP": 3.9364000000000026,
"Molecular Weight": 341.3920000000001,
"QED": 0.760478665213889
} | C17H15N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1sccc1[16*]', '[14*]c1nnc([14*])o1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(NC(=O)c2cccnc2)n(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -5.862406600000001,
"LogP": 3.4814200000000017,
"Molecular Weight": 312.76000000000005,
"QED": 0.8051360409013354
} | C16H13ClN4O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCC(=O)N1CCN(c2nc3c(C)cccc3s2)CC1 | {
"ESOL (logS)": -4.528196400000001,
"LogP": 2.6633200000000006,
"Molecular Weight": 289.40400000000005,
"QED": 0.8525860800560866
} | C15H19N3OS | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc2c(C)cccc2s1'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(C)cccc2s1', ['5', '14']]] |
O=C(Nc1cccc(COCC(F)(F)F)c1)NC1CC=CC1 | {
"ESOL (logS)": -7.496231400000001,
"LogP": 3.6056000000000017,
"Molecular Weight": 314.307,
"QED": 0.8158621335603174
} | C15H17F3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[15*]C1CC=CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC=CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]... |
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Cl)cc(Cl)cc2c1=O | {
"ESOL (logS)": -6.490594000000001,
"LogP": 3.5507800000000014,
"Molecular Weight": 428.3230000000001,
"QED": 0.6895505273291556
} | C21H19Cl2N5O | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[9*]n1c([14*])nc2c(Cl)cc(Cl)cc2c1=O', '[5*]N1CCC[C@@H](N)C1'] | [['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])nc2c(Cl)cc(Cl)cc2c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(Cl)cc(Cl)cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
Cc1cc(-c2c(-c3ccccc3)c3ccccc3[nH]c2=O)on1 | {
"ESOL (logS)": -5.5503322000000015,
"LogP": 4.158520000000003,
"Molecular Weight": 302.3330000000001,
"QED": 0.6046259453373607
} | C19H14N2O2 | ['[14*]c1cc(C)no1', '[16*]c1c([16*])c2ccccc2[nH]c1=O', '[16*]c1ccccc1'] | [['[14*]c1cc(C)no1', '[16*]c1c([16*])c2ccccc2[nH]c1=O', ['14', '16']], ['[16*]c1c([16*])c2ccccc2[nH]c1=O', '[16*]c1ccccc1', ['16', '16']]] |
CCOc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 | {
"ESOL (logS)": -9.0070832,
"LogP": 4.564900000000002,
"Molecular Weight": 362.451,
"QED": 0.6530208151236911
} | C17H15FN2O2S2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2s1', ['11', '14']]] |
CC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CF | {
"ESOL (logS)": -7.021627000000003,
"LogP": 4.6951000000000045,
"Molecular Weight": 344.47,
"QED": 0.7438210013477772
} | C22H29FO2 | ['[8*]CC', '[15*][C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1[15*]', '[6*]C(=O)CF'] | [['[6*]C(=O)CF', '[15*][C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1[15*]', ['6', '15']], ['[8*]CC', '[15*][C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1[15*]', ['8', '15']]] |
CC1(c2ccccc2)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21 | {
"ESOL (logS)": -7.307827000000003,
"LogP": 6.218000000000005,
"Molecular Weight": 365.88500000000005,
"QED": 0.534822212897672
} | C21H16ClNOS | ['[16*]c1ccc2c(c1)C(C)(c1ccccc1)OC(S)=N2', '[16*]c1cccc(Cl)c1'] | [['[16*]c1ccc2c(c1)C(C)(c1ccccc1)OC(S)=N2', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
C=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1C | {
"ESOL (logS)": -7.0532341999999995,
"LogP": 2.0155,
"Molecular Weight": 306.366,
"QED": 0.655019937485796
} | C14H15FN4OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=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*]c1ccc(F)cc1', ['14', '16']]] |
NS(=O)(=O)N(Cc1ccccc1C(F)(F)F)C1CC1 | {
"ESOL (logS)": -5.606826600000001,
"LogP": 1.8733000000000004,
"Molecular Weight": 294.29800000000006,
"QED": 0.9211379371039256
} | C11H13F3N2O2S | ['[5*]N([5*])S(N)(=O)=O', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])S(N)(=O)=O', ['4', '5']], ['[5*]N([5*])S(N)(=O)=O', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl | {
"ESOL (logS)": -23.8201378,
"LogP": 6.312500000000007,
"Molecular Weight": 911.4939999999998,
"QED": 0.03523315640087024
} | C46H63ClN6O11 | ['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', '[4*][C@@H](C(=O)O)C1NC(=O)[C@H]([13*])NC(=O)[C@H]([15*])Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2[16*]', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)CC(C)C', '[3*]OC', 'Cl'] | [['[1*]C(=O)CCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*][C@@H](C(=O)O)C1NC(=O)[C@H]([13*])NC(=O)[C@H]([15*])Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2[16*]', ['3', '16']], ['[4*][C@@H](C(=O)O)C1NC(=O)[C@H]([13*])NC(=O)[C@H]([15*])Cc2ccc(c([N+](=O)[O-])c2)Oc2... |
COc1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1OC | {
"ESOL (logS)": -5.981749800000001,
"LogP": 3.435900000000002,
"Molecular Weight": 315.34400000000005,
"QED": 0.870778823179914
} | C18H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCc2cc(F)ccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc(F)ccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(C)c1ccc(/C=C/C(=O)OCCc2ccccc2)cc1 | {
"ESOL (logS)": -8.876975800000002,
"LogP": 4.609100000000004,
"Molecular Weight": 294.39399999999995,
"QED": 0.5742549804164073
} | C20H22O2 | ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl | {
"ESOL (logS)": -9.750006400000004,
"LogP": 5.936240000000005,
"Molecular Weight": 440.9960000000001,
"QED": 0.4929087771271492
} | C24H25ClN2O2S | ['[3*]OC', '[16*]c1cccc([16*])c1Cl', '[8*]C[8*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1Cl', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)sc1[14*]', ['6', '14']], ['[8*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1Cl', ['8', '16']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1cccc(C)c1', ['14',... |
COCCOC(=O)C(C)N1CCCOc2ccc(N)cc21 | {
"ESOL (logS)": -5.8075301999999995,
"LogP": 1.4357999999999993,
"Molecular Weight": 294.351,
"QED": 0.5030024744403799
} | C15H22N2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCOc2ccc(N)cc21'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCOc2ccc(N)cc21', ['4', '5']]] |
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cnc2ccccc2n1 | {
"ESOL (logS)": -5.183453,
"LogP": 1.7971,
"Molecular Weight": 374.4000000000001,
"QED": 0.5156119833781178
} | C21H18N4O3 | ['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C1CCCCC1 | {
"ESOL (logS)": -3.1226595999999995,
"LogP": 0.9701999999999991,
"Molecular Weight": 277.32800000000003,
"QED": 0.856303931454055
} | C13H19N5O2 | ['[5*]NC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', '[15*]C1CCCCC1'] | [['[5*]NC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', ['5', '14']], ['[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', '[15*]C1CCCCC1', ['9', '15']]] |
CCCN(C)C(=O)c1cc(S(N)(=O)=O)ccc1Cl | {
"ESOL (logS)": -5.2645084,
"LogP": 1.4694000000000003,
"Molecular Weight": 290.77199999999993,
"QED": 0.9115859796071035
} | C11H15ClN2O3S | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl', ['6', '16']]] |
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2C | {
"ESOL (logS)": -5.337710200000002,
"LogP": 3.8826000000000027,
"Molecular Weight": 285.43100000000004,
"QED": 0.8335259245753123
} | C19H27NO | ['[7*]=C(C)C', '[4*]CC=[7*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2C'] | [['[4*]CC=[7*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2C', ['4', '5']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
CC(C)c1ccc(C2(C(=O)NCC(N)=O)CCCC2)cc1 | {
"ESOL (logS)": -6.464703199999999,
"LogP": 2.223299999999999,
"Molecular Weight": 288.39099999999996,
"QED": 0.8717135401336081
} | C17H24N2O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2Cc2ccccc2)cc1 | {
"ESOL (logS)": -9.035534400000001,
"LogP": 3.599400000000002,
"Molecular Weight": 454.5020000000002,
"QED": 0.532059187453453
} | C28H24NO5- | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccc2c(c1)C[C@@H](C)O2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[16*]c1ccc2c(c1)C[C@@H](C)O2', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[6*]C(=O)C1=C([O-])C(=O)N([10*])[C@@H]1[13*]', '[16*... |
COc1ccc(-n2cnnc2SCC(=O)NC2(C)Cc3ccccc3C2)cc1 | {
"ESOL (logS)": -8.180171000000001,
"LogP": 3.0417000000000014,
"Molecular Weight": 394.50000000000017,
"QED": 0.6510431091781059
} | C21H22N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C)Cc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCc1ccc(S(=O)(=O)NCCCO)cc1N | {
"ESOL (logS)": -5.729623599999999,
"LogP": 0.49189999999999995,
"Molecular Weight": 258.34299999999996,
"QED": 0.5112854637706163
} | C11H18N2O3S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['8', '16']]] |
N=C(N)c1ccc(-c2cc(-c3cncc(C(=N)N)c3)no2)cc1 | {
"ESOL (logS)": -5.347436,
"LogP": 1.9717400000000003,
"Molecular Weight": 306.329,
"QED": 0.4308524309208664
} | C16H14N6O | ['[16*]c1ccc(C(=N)N)cc1', '[14*]c1cc([14*])on1', '[16*]c1cncc(C(=N)N)c1'] | [['[14*]c1cc([14*])on1', '[16*]c1ccc(C(=N)N)cc1', ['14', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cncc(C(=N)N)c1', ['14', '16']]] |
CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C3c4cc5c(c(O)c4C(=O)N[C@H]3[C@@H]2O1)OCO5 | {
"ESOL (logS)": -5.818291400000003,
"LogP": 3.5404000000000018,
"Molecular Weight": 461.5870000000002,
"QED": 0.6505910859611366
} | C23H31NO7Si | ['[15*][C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@@H]2OC(C)(C)O[C@@H]21)OCO4', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[15*][C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@@H]2OC(C)(C)O[C@@H]21)OCO4', ['3', '15']]] |
COc1ccc(CCNC(C)C(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.Cl | {
"ESOL (logS)": -10.054343800000002,
"LogP": 2.448300000000001,
"Molecular Weight": 430.9540000000001,
"QED": 0.4549771651044648
} | C19H27ClN2O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C(C)C([8*])O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C(C)C([8*])O', '[16*]... |
CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC | {
"ESOL (logS)": -7.566321,
"LogP": 2.931400000000001,
"Molecular Weight": 317.34500000000014,
"QED": 0.562532557986272
} | C16H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', ['6', '16']], ['[1*]C(=O)NNc1[nH]c([14*])cc1[16*]', '[16*]c1ccccc1', ['14', '16']]... |
O=S(=O)(Cc1ccccc1)c1ncc(CO)n1Cc1ccccc1 | {
"ESOL (logS)": -7.517492000000001,
"LogP": 2.3976000000000006,
"Molecular Weight": 342.4200000000001,
"QED": 0.7465230783785515
} | C18H18N2O3S | ['[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', '[16*]c1ccccc1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', ['8', '9']], ['[8*]CO', '[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', ['8', '14']], ['[8*]CS(=O)(=O)c1ncc([14*])n1[9*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2cc(C(=O)Nc3ccc4c(c3)COC4)c(C)nc2c1 | {
"ESOL (logS)": -6.218746600000002,
"LogP": 3.8343200000000026,
"Molecular Weight": 334.3750000000001,
"QED": 0.7905541137767986
} | C20H18N2O3 | ['[3*]OC', '[16*]c1ccc2cc([16*])c(C)nc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc([16*])c(C)nc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(C)nc2c1', ['6', '16']]] |
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(CCN(C)C)C1=O | {
"ESOL (logS)": -6.669262800000003,
"LogP": 2.493400000000001,
"Molecular Weight": 434.5840000000003,
"QED": 0.7394686056518586
} | C26H34N4O2 | ['[3*]OC', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC([15*])CC1', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC([15*])CC1', ['3', '15']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC([15*])CC1', ['8', '10']]] |
CC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)cc1 | {
"ESOL (logS)": -10.790260400000005,
"LogP": 5.8062800000000045,
"Molecular Weight": 523.9200000000002,
"QED": 0.43955384257923835
} | C23H17ClF3N3O4S | ['[1*]C(C)=O', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', '[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N... |
O=C(NC(=O)c1ccccc1Cl)OCc1ccc(-c2ccc(Br)cc2)o1 | {
"ESOL (logS)": -8.585305600000002,
"LogP": 5.429100000000004,
"Molecular Weight": 434.67300000000006,
"QED": 0.5943989083068505
} | C19H13BrClNO4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1', ... |
c1ccc2c(c1)SCc1nnc(Cn3cnc4ccccc43)n1-2 | {
"ESOL (logS)": -4.964966600000002,
"LogP": 3.2710000000000017,
"Molecular Weight": 319.39300000000003,
"QED": 0.5688173299716605
} | C17H13N5S | ['[14*]c1nnc2n1-c1ccccc1SC2', '[8*]C[8*]', '[9*]n1cnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc2n1-c1ccccc1SC2', ['8', '14']]] |
CN(CCCNC(=O)c1ccco1)c1nc(N2CCCC2)c2ccccc2n1 | {
"ESOL (logS)": -8.850635800000003,
"LogP": 3.0793000000000017,
"Molecular Weight": 379.46400000000017,
"QED": 0.6361133111397197
} | C21H25N5O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CC3C=CC2C3)c1 | {
"ESOL (logS)": -6.466384600000001,
"LogP": 2.9141000000000012,
"Molecular Weight": 348.46800000000013,
"QED": 0.8216617961723804
} | C18H24N2O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']]] |
O=C(NCc1ccc(C(=O)N2CCC2)cc1)OCc1ccccc1 | {
"ESOL (logS)": -7.151263000000002,
"LogP": 2.9589000000000016,
"Molecular Weight": 324.38,
"QED": 0.9197211762778954
} | C19H20N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
Cc1cc(C(=O)CN2CCC(C(=O)N3CCOCC3)CC2)c(C)[nH]1 | {
"ESOL (logS)": -5.409853600000001,
"LogP": 1.3850399999999996,
"Molecular Weight": 333.43200000000013,
"QED": 0.8457565537258002
} | C18H27N3O3 | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']]] |
Cc1ccccc1CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.3819474000000005,
"LogP": 2.541340000000001,
"Molecular Weight": 341.4360000000001,
"QED": 0.6871281158913434
} | C18H19N3O2S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1c(C)cnc2c1c(=O)n(C)c(=O)n2C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[11*]S[11*]', '[16*]c1c(C)cnc2c1c(=O)n(C)c(=O)n2C', ['11', '16']]] |
CC(c1ccccc1)N(C)C(=O)CN1CCCc2cccc(F)c21 | {
"ESOL (logS)": -7.084450000000001,
"LogP": 3.797900000000003,
"Molecular Weight": 326.41499999999996,
"QED": 0.8531168006083653
} | C20H23FN2O | ['[4*]C([8*])C', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCc2cccc(F)c21'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2cccc(F)c21', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)OC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 | {
"ESOL (logS)": -3.343212,
"LogP": 1.1567,
"Molecular Weight": 283.305,
"QED": 0.794376550687664
} | C12H13NO5S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1'] | [['[1*]C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']]] |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -7.288029200000003,
"LogP": 4.241500000000003,
"Molecular Weight": 518.6910000000003,
"QED": 0.3526730066748808
} | C30H46O7 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)C[C@H](O)[C@H](O)[C@]([15*])(C)C4CC[C@@]3(C)[C@]1([15*])CC2', '[6*]C(=O)O', '[8*]CO', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)C[C@H](O)[C@H](O)[C@]([15*])(C)C4CC[C@@]3(C)[C@]1([15*])CC2', ['6', '15']], ['[6*]C(=O)O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)C[C@H](O)[C@H](O)[C@]([15*])(C)C4CC[C@@]3(C)[C@]1([15*])CC2', ['6', '15']], ['[8*]CO', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@... |
CC[P+](C)(Cc1ccccc1)c1ccccc1.O=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1 | {
"ESOL (logS)": -13.980189800000005,
"LogP": 4.451500000000003,
"Molecular Weight": 600.6040000000004,
"QED": 0.1974898296506781
} | C34H33O8P | ['[8*]C[P+](C)(CC)c1ccccc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C(=O)[O-])C([4*])C(=O)O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C(=O)[O-])C([4*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C(=O)[O-])C([4*])C(=O)O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[P+](C... |
Cn1cnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.124021600000001,
"LogP": 2.710300000000001,
"Molecular Weight": 398.47300000000007,
"QED": 0.5512157386535012
} | C17H14N6O2S2 | ['[14*]c1nncn1C', '[11*]S[11*]', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1[14*]', ['11', '14']]] |
Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 | {
"ESOL (logS)": -5.814391800000001,
"LogP": 2.696720000000001,
"Molecular Weight": 363.4610000000002,
"QED": 0.8421912915621436
} | C22H25N3O2 | ['[16*]c1ccc(C)cc1', '[10*]N1C[C@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@H]([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1ccc([C@H](NC(=O)[C@H](C)O[C@@H]2CCC[C@@H](C)C2)C2CCOCC2)cc1 | {
"ESOL (logS)": -9.790750200000003,
"LogP": 4.262900000000004,
"Molecular Weight": 389.53600000000023,
"QED": 0.7568654754071605
} | C23H35NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[15*][C@@H]1CCC[C@@H](C)C1', '[15*]C1CCOCC1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@@H](C)C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C([... |
Cc1cccc(CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3nnc(C)n3c2)c1 | {
"ESOL (logS)": -8.199805000000001,
"LogP": 3.880740000000002,
"Molecular Weight": 410.47400000000016,
"QED": 0.5007667362646592
} | C21H19FN4O2S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1ccc2nnc(C)n2c1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2nnc(C)n2c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1 | {
"ESOL (logS)": -7.190460000000002,
"LogP": 3.270100000000001,
"Molecular Weight": 288.43500000000006,
"QED": 0.90162078359965
} | C18H28N2O | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(C)C', '[15*][C@H]1CCNC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)C(=O)NCCNC(=O)N1CCN(C)CC1c1ccccc1 | {
"ESOL (logS)": -6.1890246,
"LogP": 1.4569000000000007,
"Molecular Weight": 332.448,
"QED": 0.8024837179835262
} | C18H28N4O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN(C)CC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN(C)CC1[13*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN(C)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@](O)(C(O)(c3ccccc3)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -10.827803400000004,
"LogP": 4.499500000000004,
"Molecular Weight": 596.6320000000002,
"QED": 0.29796295656965766
} | C35H32O9 | ['[3*]OC', '[8*]C([8*])(O)[C@]1(O)c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[8*]C([8*])(O)[C@]1(O)c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[8*]C([8*])(O)[C@]1(O)c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[8*]C([8*])(O)[C@]1(O)c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c... |
O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(C(F)(F)F)c3)cc21 | {
"ESOL (logS)": -10.884234000000005,
"LogP": 6.537700000000005,
"Molecular Weight": 443.4650000000002,
"QED": 0.45485209632159873
} | C25H24F3NO3 | ['[16*]c1ccc2[nH]c3c(c2c1)CCC3CC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1CCC1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c3c(c2c1)CCC3CC(=O)O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[15*]C1CCC1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
CCCCNC(=O)Nc1ccc(C(=O)NCC)cc1C | {
"ESOL (logS)": -7.3494632,
"LogP": 2.6663200000000007,
"Molecular Weight": 277.368,
"QED": 0.6995779373510963
} | C15H23N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']... |
COc1cccc2c1C(c1ccccc1F)NCC2 | {
"ESOL (logS)": -4.6510316000000005,
"LogP": 3.069400000000001,
"Molecular Weight": 257.308,
"QED": 0.892399138167666
} | C16H16FNO | ['[3*]OC', '[16*]c1cccc2c1C(c1ccccc1F)NCC2'] | [['[3*]OC', '[16*]c1cccc2c1C(c1ccccc1F)NCC2', ['3', '16']]] |
O=C(Nc1ccc(S(=O)(=O)NCC2CC2)cc1)C1CC1 | {
"ESOL (logS)": -6.8608731999999994,
"LogP": 1.7233999999999998,
"Molecular Weight": 294.37600000000003,
"QED": 0.8386116012225903
} | C14H18N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(CCc1ccccc1)NC(=O)Nc1cnn(CC(N)=O)c1 | {
"ESOL (logS)": -7.465393400000001,
"LogP": 1.5111999999999999,
"Molecular Weight": 315.3770000000001,
"QED": 0.7214004280807836
} | C16H21N5O2 | ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(=O)NCC2CC2)sc2ccc(F)cc12 | {
"ESOL (logS)": -5.69252,
"LogP": 3.488620000000002,
"Molecular Weight": 263.337,
"QED": 0.9020276643942843
} | C14H14FNOS | ['[14*]c1sc2ccc(F)cc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2ccc(F)cc2c1C', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1cc(C)cc(C(C(=O)O)N(C)Cc2ccncc2C)c1OC | {
"ESOL (logS)": -8.632552400000002,
"LogP": 2.973340000000001,
"Molecular Weight": 344.4110000000001,
"QED": 0.8324661004803942
} | C19H24N2O4 | ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', '[4*]C([8*])C(=O)O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(C)cc([16*])c1[16*]', ['3', '16']], ['[4*]C([8*])C(=O)O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(=O)O', '[16*]c1cc(C)cc([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1C', ['8', '16']... |
CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1 | {
"ESOL (logS)": -7.6653074000000005,
"LogP": 2.871920000000001,
"Molecular Weight": 307.41900000000004,
"QED": 0.8922190861231694
} | C15H21N3O2S | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)nc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-c2nc(N)nc(C)c2C(=O)N(C)C)cc1 | {
"ESOL (logS)": -3.9540804,
"LogP": 2.04444,
"Molecular Weight": 270.336,
"QED": 0.9060860773307764
} | C15H18N4O | ['[16*]c1ccc(C)cc1', '[14*]c1nc(N)nc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -6.295331600000003,
"LogP": 1.8703,
"Molecular Weight": 469.5230000000004,
"QED": 0.616108734607175
} | C22H23N5O5S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']]] |
CCc1ccccc1NC(=O)c1ncoc1-c1ccco1 | {
"ESOL (logS)": -6.582312800000001,
"LogP": 3.7493000000000025,
"Molecular Weight": 282.299,
"QED": 0.7908977065557297
} | C16H14N2O3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncoc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CNC(=O)C(CC(C)C)NC(=O)c1ccc(-c2cscn2)cc1 | {
"ESOL (logS)": -7.640312199999999,
"LogP": 2.7006000000000006,
"Molecular Weight": 331.441,
"QED": 0.8547691600222301
} | C17H21N3O2S | ['[5*]NC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=CCOC1CN(C(=O)c2ccc(F)cc2)C2CCCOC12 | {
"ESOL (logS)": -6.007352800000001,
"LogP": 2.4003000000000005,
"Molecular Weight": 305.3490000000001,
"QED": 0.8019073219551637
} | C17H20FNO3 | ['[4*]CC=C', '[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C2OCCCC21', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C2OCCCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](N4C=NC5C(=O)NC(N)=NC54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)O[C@H]3C[C@H](n4cc(... | {
"ESOL (logS)": -127.01771919999982,
"LogP": -13.48232000000015,
"Molecular Weight": 7706.383999999986,
"QED": 0.01574252270109416
} | C236H311N70O133P23S23 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[3*]OP(O)(=S)O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O', '[4*]C[8*]', '[3*]OP(O)(=S)O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[5*]N1C=NC2C(=O)NC(N)=NC21', '[4*]C[8*]', '[3*]OP(O)(=S)O[3*]', '[1... | [['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[... |
O=[N+]([O-])c1ccc(Nc2ccccc2)cc1 | {
"ESOL (logS)": -5.227380800000001,
"LogP": 3.338400000000001,
"Molecular Weight": 214.22400000000002,
"QED": 0.6293026950858532
} | C12H10N2O2 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | {
"ESOL (logS)": -15.350563600000005,
"LogP": 6.815680000000005,
"Molecular Weight": 592.046,
"QED": 0.18471875286036749
} | C31H28ClF2N5O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2ncc(C... |
C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -9.304877400000002,
"LogP": 3.5854000000000026,
"Molecular Weight": 369.3670000000001,
"QED": 0.4716039899070031
} | C21H17F2NO3 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CCc1c(C(=O)N(C)CCCOC)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -7.878152200000001,
"LogP": 2.1966200000000002,
"Molecular Weight": 280.368,
"QED": 0.614946187552363
} | C15H24N2O3 | ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC[4*]', '[3*]OC', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
CC(NC(=O)C1CC(=O)N(C(C)(C)C)C1)c1ccccc1 | {
"ESOL (logS)": -5.231828200000001,
"LogP": 2.5108000000000006,
"Molecular Weight": 288.39099999999996,
"QED": 0.9287976183247213
} | C17H24N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(COc1cc(Cl)ccc1Cl)NCc1cscn1 | {
"ESOL (logS)": -7.158034400000001,
"LogP": 3.145100000000001,
"Molecular Weight": 317.197,
"QED": 0.9215241807107571
} | C12H10Cl2N2O2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C | {
"ESOL (logS)": -7.981253800000001,
"LogP": 3.876700000000003,
"Molecular Weight": 224.34399999999997,
"QED": 0.5053503733536839
} | C14H24O2 | ['[4*]C(C)(C=C)CCC=[7*]', '[7*]=C(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C=C)CCC=[7*]', ['3', '4']], ['[4*]C(C)(C=C)CCC=[7*]', '[7*]=C(C)C', ['7', '7']]] |
Cc1ccc(F)cc1NC(=O)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -4.7810434,
"LogP": 3.2627200000000007,
"Molecular Weight": 269.27900000000005,
"QED": 0.7498173761497341
} | C15H12FN3O | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
COc1cccc(CNC(=O)c2cn[nH]c2-c2ccc(C)cc2)c1 | {
"ESOL (logS)": -7.2964996000000015,
"LogP": 3.3237200000000016,
"Molecular Weight": 321.38000000000005,
"QED": 0.7573121929831744
} | C19H19N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCCC(=O)NN1NC(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3 | {
"ESOL (logS)": -6.7884594000000025,
"LogP": 2.1975999999999996,
"Molecular Weight": 396.4470000000003,
"QED": 0.6693165438549985
} | C21H24N4O4 | ['CCCCC(=O)NN1NC(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3'] | [] |
CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 | {
"ESOL (logS)": -11.164066400000003,
"LogP": 3.3942400000000026,
"Molecular Weight": 460.5960000000002,
"QED": 0.5363592241106995
} | C24H32N2O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']]] |
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -3.209196800000001,
"LogP": 0.3106,
"Molecular Weight": 326.3740000000002,
"QED": 0.7817486001965911
} | C14H18N2O5S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']]] |
COC(=O)C1(Cc2ccccc2-c2cccnc2)CCOCC1 | {
"ESOL (logS)": -6.520929200000002,
"LogP": 3.260900000000002,
"Molecular Weight": 311.38100000000014,
"QED": 0.8132473089828754
} | C19H21NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[8*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cccnc1', ['16', '16']]] |
COc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2 | {
"ESOL (logS)": -6.307493000000001,
"LogP": 2.6418,
"Molecular Weight": 382.4450000000001,
"QED": 0.7182537095444238
} | C19H18N4O3S | ['[3*]OC', '[14*]c1ncc2c(n1)-c1ccc([16*])cc1CC2', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]OC', '[14*]c1ncc2c(n1)-c1ccc([16*])cc1CC2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1ccc([16*])cc1CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
COc1ccccc1CNC(=O)c1cnc2ccccc2n1 | {
"ESOL (logS)": -5.9067132,
"LogP": 2.5684000000000005,
"Molecular Weight": 293.326,
"QED": 0.8026913245193723
} | C17H15N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNc1snc(C)c1C(=O)NCC1CCCO1 | {
"ESOL (logS)": -4.804399199999999,
"LogP": 1.40202,
"Molecular Weight": 255.34299999999996,
"QED": 0.8534292304378575
} | C11H17N3O2S | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)CC(C)N(C)S(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -5.813501,
"LogP": 1.4751999999999998,
"Molecular Weight": 259.375,
"QED": 0.8044490579797668
} | C11H21N3O2S | ['[4*]C(C)CC(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[4*]C(C)CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']]] |
O=C(O)/C(O)=C/C(=O)c1cccc(F)c1 | {
"ESOL (logS)": -3.9999789999999997,
"LogP": 1.5349000000000002,
"Molecular Weight": 210.16,
"QED": 0.4504201291291567
} | C10H7FO4 | ['[7*]=C(O)C(=O)O', '[6*]C(=O)C=[7*]', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)C=[7*]', '[16*]c1cccc(F)c1', ['6', '16']], ['[7*]=C(O)C(=O)O', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cc1noc(C)c1CN1CCO[C@H]2CN(C3CCOCC3)C[C@H]21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.484652800000001,
"LogP": 1.9887399999999997,
"Molecular Weight": 435.44300000000015,
"QED": 0.7714530006580677
} | C19H28F3N3O5 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[15*]C1CCOCC1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['4', '5']], ['[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccccc1OC(Cn1ccnc1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.632135600000002,
"LogP": 5.165020000000004,
"Molecular Weight": 328.415,
"QED": 0.5054907829141166
} | C22H20N2O | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]C([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]C([8*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
N#Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 | {
"ESOL (logS)": -5.796547400000001,
"LogP": 3.820380000000001,
"Molecular Weight": 278.34,
"QED": 0.7907609085491455
} | C15H10N4S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc(NCC(O)c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -7.133339200000001,
"LogP": 3.4941000000000013,
"Molecular Weight": 277.75100000000003,
"QED": 0.8789245336912637
} | C15H16ClNO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCCc1ccc(CC(=O)N(C)CC(N)=O)cc1 | {
"ESOL (logS)": -7.403290599999999,
"LogP": 1.5153999999999999,
"Molecular Weight": 262.35299999999995,
"QED": 0.8093472021713183
} | C15H22N2O2 | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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