smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)c1ccc(S(N)(=O)=O)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -8.4693342,
"LogP": 3.2482000000000015,
"Molecular Weight": 409.5110000000001,
"QED": 0.6536298283510252
} | C22H23N3O3S | ['[5*]N(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -12.032604000000003,
"LogP": 2.249299999999999,
"Molecular Weight": 563.4750000000004,
"QED": 0.23341907083880514
} | C25H27FN3O9P | ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1cc(F)c(=O)[nH]c1=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[4*]C[8... |
COC(=O)c1ccc(C)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 | {
"ESOL (logS)": -6.444201400000002,
"LogP": 3.1814600000000013,
"Molecular Weight": 328.3680000000001,
"QED": 0.6662544547231787
} | C18H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
Cc1ccc(-c2ccc(=O)n(CC(=O)NC(C)C)n2)cc1C | {
"ESOL (logS)": -5.618715,
"LogP": 2.0517399999999997,
"Molecular Weight": 299.374,
"QED": 0.9395000747658853
} | C17H21N3O2 | ['[16*]c1ccc(C)c(C)c1', '[9*]n1nc([14*])ccc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
Cc1nc(CN2CCN(C(=O)Cc3ccc(F)cc3F)CC2)no1 | {
"ESOL (logS)": -5.527486,
"LogP": 1.5431199999999996,
"Molecular Weight": 336.3420000000001,
"QED": 0.8475450353860573
} | C16H18F2N4O2 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 | {
"ESOL (logS)": -8.480260600000001,
"LogP": 4.305100000000003,
"Molecular Weight": 391.2980000000002,
"QED": 0.7138034637765057
} | C20H20Cl2N2O2 | ['[1*]C(=O)CCC([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(=O)SCCCCCNCCCN.Cl.Cl | {
"ESOL (logS)": -9.3075776,
"LogP": 2.2184,
"Molecular Weight": 291.28799999999995,
"QED": 0.6395950487009776
} | C10H24Cl2N2OS | ['[11*]SC(C)=O', '[4*]CCCCC[4*]', '[5*]N[5*]', '[4*]CCCN', 'Cl', 'Cl'] | [['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[11*]SC(C)=O', ['4', '11']]] |
CC(=O)N1CCc2ccc(NC(=O)c3cccc(N(C)C)c3)cc21 | {
"ESOL (logS)": -5.636812200000001,
"LogP": 2.9139000000000017,
"Molecular Weight": 323.3960000000001,
"QED": 0.9447507101379927
} | C19H21N3O2 | ['[1*]C(C)=O', '[5*]N1CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C(C)=O', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCOCc3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -9.820711600000006,
"LogP": 5.862600000000007,
"Molecular Weight": 470.5280000000002,
"QED": 0.3983507007223226
} | C25H33F3O5 | ['[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[4*]CC[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-n2c(CCCN3CCOCC3)n[nH]c2=O)cc1 | {
"ESOL (logS)": -6.317357399999999,
"LogP": 0.8339999999999996,
"Molecular Weight": 318.37699999999995,
"QED": 0.8541378110240619
} | C16H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])n[nH]c1=O', '[4*]CCC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '14']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCC(Oc1ccc(C)c(C)c1)C(=O)Nc1ccon1 | {
"ESOL (logS)": -6.855934200000001,
"LogP": 3.0875400000000015,
"Molecular Weight": 274.32,
"QED": 0.9095732266919815
} | C15H18N2O3 | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']]] |
Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(CF)c3)c(F)c2)c1 | {
"ESOL (logS)": -11.480655600000002,
"LogP": 4.969820000000003,
"Molecular Weight": 513.4950000000002,
"QED": 0.28866408832644336
} | C26H23F4N5O2 | ['[9*]n1cc([16*])c(C)n1', '[8*]C(F)F', '[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CO', '[16*]c1cccc([16*])c1', '[8*]CF'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]C(F)F', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[4*][C@@H]([8*])CO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CF', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*... |
CCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCCCC | {
"ESOL (logS)": -30.824534799999988,
"LogP": 11.787399999999986,
"Molecular Weight": 641.0439999999996,
"QED": 0.07532767660979825
} | C38H60N2O2S2 | ['[4*]CCCCCCCCCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCCCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]SS[11*]', '[16*]c1cccc... |
CCCN1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1 | {
"ESOL (logS)": -5.870452,
"LogP": 2.1792,
"Molecular Weight": 316.3800000000001,
"QED": 0.8680174799923256
} | C17H21FN4O | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
O=C(c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1 | {
"ESOL (logS)": -13.368954800000004,
"LogP": 5.027000000000005,
"Molecular Weight": 541.6040000000002,
"QED": 0.20236806942140576
} | C31H31N3O6 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([N+](=O)[O-])c1', '[10*]N1C(=O)CCC1=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC([8*])CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])CC[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]CC([8*])CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
NC(=O)c1cc(C2CCCN(CCOCC(F)(F)F)C2)n[nH]1 | {
"ESOL (logS)": -6.668099999999999,
"LogP": 1.2668999999999995,
"Molecular Weight": 320.31499999999994,
"QED": 0.773157165921649
} | C13H19F3N4O2 | ['[6*]C(N)=O', '[14*]c1cc([14*])[nH]n1', '[5*]N1CCCC([15*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1noc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 | {
"ESOL (logS)": -3.6601517999999995,
"LogP": 0.36382000000000003,
"Molecular Weight": 274.346,
"QED": 0.7949988325517869
} | C10H18N4O3S | ['[14*]c1nc(C)no1', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1'] | [['[14*]c1nc(C)no1', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['14', '15']]] |
Nc1cc(C(=O)CNc2ccccc2)ccc1Cl | {
"ESOL (logS)": -6.113198800000001,
"LogP": 3.2170000000000014,
"Molecular Weight": 260.72400000000005,
"QED": 0.6555649405771028
} | C14H13ClN2O | ['[16*]c1ccc(Cl)c(N)c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
CC(C)(C)c1cc(C(=O)Nc2cccc(Cl)c2Cl)ccn1 | {
"ESOL (logS)": -6.237048600000003,
"LogP": 4.938200000000004,
"Molecular Weight": 323.223,
"QED": 0.8504933606869942
} | C16H16Cl2N2O | ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', ['8', '14']]] |
CCN(CC(C)C)S(=O)(=O)c1ccc(C)c2c1CCCN2 | {
"ESOL (logS)": -7.103294200000002,
"LogP": 3.0197200000000013,
"Molecular Weight": 310.4630000000001,
"QED": 0.9092405943052417
} | C16H26N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[12*]S(=O)(=O)c1ccc(C)c2c1CCCN2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)c2c1CCCN2', ['5', '12']]] |
CCC(=O)c1ccc2c(c1)N(CCN1CCOCC1)C(=O)C(C)(C)O2 | {
"ESOL (logS)": -6.690612400000001,
"LogP": 2.1155,
"Molecular Weight": 346.4270000000001,
"QED": 0.7645147773814661
} | C19H26N2O4 | ['[6*]C(=O)CC', '[4*]CCN1C(=O)C(C)(C)Oc2ccc([16*])cc21', '[5*]N1CCOCC1'] | [['[4*]CCN1C(=O)C(C)(C)Oc2ccc([16*])cc21', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)CC', '[4*]CCN1C(=O)C(C)(C)Oc2ccc([16*])cc21', ['6', '16']]] |
C[C@H](NC(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1)C(=O)N1CCCC1 | {
"ESOL (logS)": -6.983581800000002,
"LogP": 1.6543,
"Molecular Weight": 440.5440000000003,
"QED": 0.7540372295714537
} | C24H32N4O4 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6... |
CC1CCN(C(=O)c2ccc(-c3ccccn3)nc2N)CC1 | {
"ESOL (logS)": -4.464195800000001,
"LogP": 2.5979,
"Molecular Weight": 296.3740000000001,
"QED": 0.9242581295758526
} | C17H20N4O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[14*]c1ccc([16*])c(N)n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)CCc3ccccc3)C2=O)cc1 | {
"ESOL (logS)": -8.956317000000002,
"LogP": 2.8995200000000017,
"Molecular Weight": 393.48700000000014,
"QED": 0.7102247743700247
} | C23H27N3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@@H](C)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@@]([13*])(C)C1=O', ['8', '10']], ['[4*][C@@H](C)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)N[C@@]([13*])(C)C1=O', '[16*]c1ccc(C)cc1', ['13', '16']]] |
COc1ccccc1C(C)N(C)S(=O)(=O)c1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -8.2361882,
"LogP": 3.2795000000000023,
"Molecular Weight": 347.4360000000001,
"QED": 0.7524180118748566
} | C18H21NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CS(=O)(=O)c1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1 | {
"ESOL (logS)": -7.819717200000003,
"LogP": 3.1107000000000022,
"Molecular Weight": 459.3510000000001,
"QED": 0.6657825068145907
} | C19H20Cl2N2O5S | ['[14*]c1ccc(S(C)(=O)=O)cn1', '[1*]C(=O)CCC[8*]', '[5*]N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccc(S(C)(=O)=O)cn1', ['8', '14']]] |
N=C(N)Sc1nc(N2CCCCC2)nc(N2CCCCC2)n1 | {
"ESOL (logS)": -4.6168099,
"LogP": 1.8377700000000001,
"Molecular Weight": 321.4540000000001,
"QED": 0.49802428802245113
} | C14H23N7S | ['[11*]SC(=N)N', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCCCC1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[11*]SC(=N)N', '[14*]c1nc([14*])nc([14*])n1', ['11', '14']]] |
O=C(NC1CCCC1)c1cc2cc(Cl)ccc2oc1=O | {
"ESOL (logS)": -4.8295948000000015,
"LogP": 3.118800000000001,
"Molecular Weight": 291.7340000000001,
"QED": 0.8649389028847503
} | C15H14ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1cc2cc(Cl)ccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2cc(Cl)ccc2oc1=O', ['6', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)O | {
"ESOL (logS)": -23.859977299999997,
"LogP": 1.3263700000000025,
"Molecular Weight": 849.0909999999997,
"QED": 0.036472427392703476
} | C44H68N10O7 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[... |
COc1ccccc1-n1c(C)c2c(C)nnc(C)c2c1C | {
"ESOL (logS)": -5.1079772000000006,
"LogP": 3.6627800000000024,
"Molecular Weight": 281.359,
"QED": 0.7193451205734136
} | C17H19N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c(C)c2c(C)nnc(C)c2c1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1c(C)c2c(C)nnc(C)c2c1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
N#CNc1cccc(C(=O)O)c1 | {
"ESOL (logS)": -2.8003189999999996,
"LogP": 1.27778,
"Molecular Weight": 162.14799999999997,
"QED": 0.5070617954025549
} | C8H6N2O2 | ['[5*]NC#N', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[5*]NC#N', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CS(=O)(=O)c1ccccc1NC(=O)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.604968800000001,
"LogP": 2.8991000000000016,
"Molecular Weight": 330.40900000000005,
"QED": 0.9084293441445606
} | C17H18N2O3S | ['[16*]c1ccccc1S(C)(=O)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']]] |
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)N(C)C1CCCCC1 | {
"ESOL (logS)": -6.139217000000002,
"LogP": 2.4739200000000006,
"Molecular Weight": 340.4270000000002,
"QED": 0.927194015320422
} | C19H24N4O2 | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC[C@@H](C)CCC=C(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C | {
"ESOL (logS)": -34.798567599999984,
"LogP": 14.713899999999972,
"Molecular Weight": 929.1629999999999,
"QED": 0.02414772434527381
} | C49H86O12P2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[3*]OCOP(=O)(O[3*])C(CC=[7*])(CC=[7*])P(=O)(OCO[3*])OCO[3*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C', '[4*]CC[C@@H](C)CCC=[7*]', '[7*]=C(C)C', '[1*]C(=O)C(C)(C)C', '[1*]C(=O)C(C)(C)C', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(O[3*])C(CC=[7*])(CC=[7*])P(=O)(OCO[3*])OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(O[3*])C(CC=[7*])(CC=[7*])P(=O)(OCO[3*])OCO[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(O[3*])C(CC=[7*])(CC=[7*])P(=O)(OCO[3*])OCO[3*]', ['1', '3']], ['[3*]OCOP(=O)(O[3*])C(CC... |
Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1 | {
"ESOL (logS)": -5.442787600000001,
"LogP": 4.187620000000003,
"Molecular Weight": 271.38499999999993,
"QED": 0.8715930062198781
} | C16H17NOS | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']]] |
Cc1cncc(C2CCCN(Cc3c(C)nc4sccn34)C2)n1 | {
"ESOL (logS)": -5.699044600000001,
"LogP": 3.182240000000001,
"Molecular Weight": 327.457,
"QED": 0.7410822313858979
} | C17H21N5S | ['[14*]c1cncc(C)n1', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1c(C)nc2sccn12'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sccn12', ['8', '14']], ['[14*]c1cncc(C)n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1 | {
"ESOL (logS)": -5.9337420000000005,
"LogP": 3.7658200000000015,
"Molecular Weight": 295.367,
"QED": 0.7999984929197768
} | C16H13N3OS | ['[16*]c1ccc(C)cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1c(C(=O)OCCO)[n+]([O-])c2ccccc2[n+]1[O-] | {
"ESOL (logS)": -3.027665,
"LogP": -0.4358799999999998,
"Molecular Weight": 264.237,
"QED": 0.46007121750699453
} | C12H12N2O5 | ['[14*]c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]', ['6', '14']]] |
CCC(C)OC(=O)CN1C(=O)CNc2cc(F)ccc21 | {
"ESOL (logS)": -5.4211708,
"LogP": 1.9258999999999997,
"Molecular Weight": 280.299,
"QED": 0.856122826787958
} | C14H17FN2O3 | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21'] | [['[1*]C(=O)CN1C(=O)CNc2cc(F)ccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']]] |
O=C(NCC(O)c1c(F)cccc1F)c1cc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -5.9686764000000005,
"LogP": 2.2697,
"Molecular Weight": 344.31700000000006,
"QED": 0.6789959966078889
} | C18H14F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1c(F)cccc1F', '[14*]c1cc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)[nH]1', ['6', '14']], ['[4*]CC([8*])O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
O=C(O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)O | {
"ESOL (logS)": -12.110978800000002,
"LogP": 0.49620000000000103,
"Molecular Weight": 515.5440000000002,
"QED": 0.1647965696862199
} | C24H25N3O8S | ['[4*]CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C... |
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 | {
"ESOL (logS)": -10.5888934,
"LogP": 4.137200000000003,
"Molecular Weight": 432.9770000000001,
"QED": 0.43161037007728065
} | C21H25ClN4O2S | ['[5*]N(C)C', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(C)c1ccc(S(=O)(=O)NC(c2ccc(C(F)(F)F)cc2)c2cnccn2)cc1 | {
"ESOL (logS)": -9.602541200000001,
"LogP": 4.686700000000004,
"Molecular Weight": 435.47100000000006,
"QED": 0.6099794306944369
} | C21H20F3N3O2S | ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1cnccn1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C([8*])[8*]', '[14*]c1cnccn1', ['8', '14']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', [... |
CCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12 | {
"ESOL (logS)": -9.462569000000002,
"LogP": 4.0237000000000025,
"Molecular Weight": 403.4900000000001,
"QED": 0.49895706039130483
} | C22H25N7O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1ncc2ccnc([14*])c2n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16'... |
CC(=O)N1CCCCC12CCN(c1ncnc3[nH]ccc13)C2 | {
"ESOL (logS)": -3.327839600000001,
"LogP": 1.9392000000000003,
"Molecular Weight": 299.3780000000001,
"QED": 0.8737317873432122
} | C16H21N5O | ['[1*]C(C)=O', '[5*]N1CCC2(CCCCN2[5*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C(C)=O', '[5*]N1CCC2(CCCCN2[5*])C1', ['1', '5']], ['[5*]N1CCC2(CCCCN2[5*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']]] |
CC(C)CNC(=O)CS(=O)(=O)Cc1nc2ccccc2s1 | {
"ESOL (logS)": -7.1574256,
"LogP": 1.9832999999999996,
"Molecular Weight": 326.443,
"QED": 0.8805059510667279
} | C14H18N2O3S2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CS(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CS(=O)(=O)C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](OCCC(=O)c4ccccc4)O3)c(Cl)c2c1 | {
"ESOL (logS)": -10.745350800000004,
"LogP": 5.255620000000005,
"Molecular Weight": 463.9210000000002,
"QED": 0.2748426663827616
} | C25H22ClN3O4 | ['[3*]OC', '[9*]n1nc(C)c2c(Cl)c3cc([16*])ccc3nc21', '[13*][C@@H]1C=C[C@H]([13*])O1', '[3*]O[3*]', '[4*]CCC([6*])=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['3', '13']], ['[3*]OC', '[9*]n1nc(C)c2c(Cl)c3cc([16*])ccc3nc21', ['3', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1nc(C)c2c(Cl)c3cc([16*])ccc3nc21', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '13']]] |
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -6.3783318,
"LogP": 4.180520000000001,
"Molecular Weight": 314.291,
"QED": 0.7887489931386417
} | C17H12F2N2O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC1(C)CCS(=O)(=O)c2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21 | {
"ESOL (logS)": -7.842982200000003,
"LogP": 3.8312000000000026,
"Molecular Weight": 498.6010000000003,
"QED": 0.6831357536706363
} | C26H30N2O6S | ['[16*]c1ccc2c(c1)C(C)(C)CCS2(=O)=O', '[4*]C[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)C(C)(C)CCS2(=O)=O', ['8', '16']], ['[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)c1cc(Cl)c(F)cc1NCC(=O)Nc1ccccc1C(=O)O | {
"ESOL (logS)": -8.240727,
"LogP": 3.4305000000000003,
"Molecular Weight": 364.76000000000005,
"QED": 0.6823849394341206
} | C17H14ClFN2O4 | ['[6*]C(C)=O', '[16*]c1cc(F)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc(F)c(Cl)cc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1cc(-c2ccc(C)c(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21 | {
"ESOL (logS)": -10.316887400000002,
"LogP": 4.982820000000004,
"Molecular Weight": 552.5340000000001,
"QED": 0.3187461461310329
} | C27H19F3N4O4S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1ccc(C)c(F)c1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ncc(F)cn1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(F)cn1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1cc([16*])c(F)cc1[16*]', ['9', '16']], ['[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1ccc(C)c(F)c1',... |
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3CC=C(C)C)cc1 | {
"ESOL (logS)": -12.274065200000006,
"LogP": 6.268300000000007,
"Molecular Weight": 445.65100000000035,
"QED": 0.44822343806394954
} | C29H39N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1[C@@H]2CC[C@H]1C[C@@H]([15*])C2', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5... |
CC(C)NC(=O)CN(C)c1ccc(Cl)cc1N | {
"ESOL (logS)": -5.2419338,
"LogP": 1.8829999999999996,
"Molecular Weight": 255.749,
"QED": 0.8080871959954289
} | C12H18ClN3O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1N', ['5', '16']]] |
Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OC(C)C(=O)N3CCCc4ccccc43)c12 | {
"ESOL (logS)": -10.087041600000006,
"LogP": 5.982120000000005,
"Molecular Weight": 522.6300000000003,
"QED": 0.26540713281081774
} | C30H26N4O3S | ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[16*]c1ccccc1', '[14*]c1cccs1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['6', '16']], ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc(C)c2c([16*])cc([14*... |
CC(=O)N1CCC(Nc2cnn(-c3ccccc3)c(=O)c2Cl)CC1 | {
"ESOL (logS)": -5.268752600000002,
"LogP": 2.308700000000001,
"Molecular Weight": 346.8180000000002,
"QED": 0.9256981942893939
} | C17H19ClN4O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cc(C)cc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)c1 | {
"ESOL (logS)": -3.9208582000000014,
"LogP": 2.8450200000000017,
"Molecular Weight": 292.338,
"QED": 0.8115658106655255
} | C18H16N2O2 | ['[16*]c1cc(C)cc(C)c1', '[9*]n1c2c(cc(C#N)c1=O)C(=O)CCC2'] | [['[9*]n1c2c(cc(C#N)c1=O)C(=O)CCC2', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
N#CCCN(CCC(F)(F)F)C(=O)Nc1cccc2c1OCCO2 | {
"ESOL (logS)": -7.327892400000002,
"LogP": 3.1577800000000007,
"Molecular Weight": 343.3050000000002,
"QED": 0.8910988433766462
} | C15H16F3N3O3 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1OCCO2', ['5', '16']]] |
CCn1c(C)cc(C(=O)N[C@H](C)c2cccc3ccccc23)c1C | {
"ESOL (logS)": -7.593198400000004,
"LogP": 4.769040000000004,
"Molecular Weight": 320.4360000000001,
"QED": 0.7380062695065123
} | C21H24N2O | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*][C@@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
C[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1 | {
"ESOL (logS)": -4.808155000000001,
"LogP": 0.5132999999999996,
"Molecular Weight": 399.4800000000002,
"QED": 0.5851111206574252
} | C18H21N7O2S | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[5*]N1CCNCC1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCNCC1', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc(=O)n2nc([14*])sc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COC(=O)C1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1 | {
"ESOL (logS)": -4.708486000000001,
"LogP": 1.6009199999999995,
"Molecular Weight": 328.3720000000002,
"QED": 0.7999366998948809
} | C17H20N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(F)c(F)c4)c3)c12 | {
"ESOL (logS)": -8.878919200000002,
"LogP": 5.103200000000004,
"Molecular Weight": 406.4360000000001,
"QED": 0.5006034034677936
} | C23H20F2N4O | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(C)=O)cc1 | {
"ESOL (logS)": -5.6082568,
"LogP": 3.0729000000000006,
"Molecular Weight": 313.27900000000005,
"QED": 0.9472159191931443
} | C14H14F3N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nn(C)c([14*])c1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nn(C)c([14*])c1[16*]', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1nn(C)c([14*])c1[16*]', ['16', '16']]] |
CC(NC(=O)N1CCC(C(N)=O)CC1)c1ccccc1Cl | {
"ESOL (logS)": -5.1707184,
"LogP": 2.3079,
"Molecular Weight": 309.797,
"QED": 0.8986925634200221
} | C15H20ClN3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
N#CC(NCC(F)(F)F)c1cc(Cl)c2c(c1)OCO2 | {
"ESOL (logS)": -5.299119200000001,
"LogP": 2.785280000000001,
"Molecular Weight": 292.64400000000006,
"QED": 0.9305604754062754
} | C11H8ClF3N2O2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[4*]CC(F)(F)F', '[16*]c1cc(Cl)c2c(c1)OCO2'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cc(Cl)c2c(c1)OCO2', ['8', '16']]] |
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)n[nH]c4c3)NC(=O)NC1=O)C2 | {
"ESOL (logS)": -5.1178438,
"LogP": 1.4656199999999997,
"Molecular Weight": 429.43600000000015,
"QED": 0.4306791371368803
} | C23H19N5O4 | ['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', '[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc3c(C)n[nH]c3c2)NC(=O)NC1=O'] | [['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', ['3', '16']], ['[8*]C[8*]', '[10*]N1Cc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc3c(C)n[nH]c3c2)NC(=O)NC1=O', ['8', '13']]] |
O=C(CNc1cccc(Cl)c1N1CCOCC1)NCc1ccco1 | {
"ESOL (logS)": -7.560548599999999,
"LogP": 2.4979000000000005,
"Molecular Weight": 349.818,
"QED": 0.8384043487129665
} | C17H20ClN3O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
NC(Cc1ccccc1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -3.5102297999999994,
"LogP": 0.4152,
"Molecular Weight": 234.2989999999999,
"QED": 0.8241137563480975
} | C13H18N2O2 | ['[1*]C(=O)C(N)C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C(N)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C(N)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Cn1cccn1)NC(=O)c1ccc2c3c(cccc13)CC2 | {
"ESOL (logS)": -6.290004200000002,
"LogP": 2.953400000000001,
"Molecular Weight": 305.3810000000001,
"QED": 0.8053346977984244
} | C19H19N3O | ['[4*]C(C)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c3c(cccc13)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c3c(cccc13)CC2', ['6', '16']], ['[4*]C(C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
O=C(NCC(=O)c1ccc2c(c1)OCCO2)NC1CCCC1 | {
"ESOL (logS)": -5.4767942000000005,
"LogP": 1.8822999999999996,
"Molecular Weight": 304.3460000000001,
"QED": 0.8327825958496341
} | C16H20N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
Cc1cc(OCCN2CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 | {
"ESOL (logS)": -10.963771800000004,
"LogP": 5.853120000000006,
"Molecular Weight": 406.50100000000003,
"QED": 0.4926949544908102
} | C25H27FN2O2 | ['[14*]c1cc([16*])cc(C)n1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])cc(C)n1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[14*]c1cc([16*])cc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -13.779887400000003,
"LogP": 1.8638000000000041,
"Molecular Weight": 645.7570000000003,
"QED": 0.16229624067037177
} | C35H43N5O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ... |
CC(C)n1ccc(-c2cc(C(=O)NC3CC3)c3ccccn23)n1 | {
"ESOL (logS)": -6.445804000000001,
"LogP": 3.275900000000002,
"Molecular Weight": 308.385,
"QED": 0.8039299759339454
} | C18H20N4O | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[14*]c1cc([16*])c2ccccn12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccn12', ['6', '16']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[14*]c1cc([16*])c2ccccn12', ['14', '14']]] |
CC(O)CNC(=O)c1ccc(OCC(N)=O)cc1 | {
"ESOL (logS)": -5.168692999999999,
"LogP": -0.33869999999999956,
"Molecular Weight": 252.26999999999995,
"QED": 0.6443063620326036
} | C12H16N2O4 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(C)c(C#N)c(-c2cnc3ccccc3c2)n1 | {
"ESOL (logS)": -4.374486000000001,
"LogP": 3.7853200000000022,
"Molecular Weight": 259.312,
"QED": 0.6677582585147123
} | C17H13N3 | ['[14*]c1nc(C)cc(C)c1C#N', '[16*]c1cnc2ccccc2c1'] | [['[14*]c1nc(C)cc(C)c1C#N', '[16*]c1cnc2ccccc2c1', ['14', '16']]] |
Cn1ncc2c(NCCc3nc4ccc(F)cc4n3C)ncnc21 | {
"ESOL (logS)": -5.5767071999999995,
"LogP": 2.0437,
"Molecular Weight": 325.35100000000006,
"QED": 0.6214738744782919
} | C16H16FN7 | ['[14*]c1ncnc2c1cnn2C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2n1C'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[4*]CC[8*]', '[14*]c1nc2ccc(F)cc2n1C', ['8', '14']]] |
NC(=O)c1cccc(CCNC(=O)C2CCC3CCCCC3C2)c1 | {
"ESOL (logS)": -7.234368200000001,
"LogP": 3.050700000000001,
"Molecular Weight": 328.45600000000013,
"QED": 0.8717418800584255
} | C20H28N2O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC2CCCCC2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC2CCCCC2C1', ['6', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cnc2cc3c(cc2c1N1CCN(C)CC1)NCC3 | {
"ESOL (logS)": -3.4265268000000004,
"LogP": 2.26302,
"Molecular Weight": 282.391,
"QED": 0.8691941674607198
} | C17H22N4 | ['[16*]c1c(C)cnc2cc3c(cc12)NCC3', '[5*]N1CCN(C)CC1'] | [['[5*]N1CCN(C)CC1', '[16*]c1c(C)cnc2cc3c(cc12)NCC3', ['5', '16']]] |
CCc1ccccc1OCCN(C)C(=O)CN1CCOC1=O | {
"ESOL (logS)": -7.6246364,
"LogP": 1.5384,
"Molecular Weight": 306.362,
"QED": 0.766505524757601
} | C16H22N2O4 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCNC(=O)C(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -5.890658999999999,
"LogP": 2.6435000000000004,
"Molecular Weight": 251.1699999999999,
"QED": 0.6036282817183599
} | C8H11F6NO | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C(C(F)(F)F)C(F)(F)F'] | [['[1*]C(=O)C(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
O=C(c1ccccn1)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -3.561032,
"LogP": 2.419200000000001,
"Molecular Weight": 256.28,
"QED": 0.7847183624844717
} | C15H13FN2O | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
O=C(c1cc(C2CC2)[nH]n1)N1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.202121200000001,
"LogP": 0.9814999999999998,
"Molecular Weight": 288.35100000000006,
"QED": 0.9011853739291574
} | C15H20N4O2 | ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
COc1cccc(C(=O)N2CCCC(NC(=O)C(C)C)C2)c1F | {
"ESOL (logS)": -5.927749,
"LogP": 2.2111,
"Molecular Weight": 322.38000000000005,
"QED": 0.9244724942384187
} | C17H23FN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+] | {
"ESOL (logS)": -5.905096800000004,
"LogP": -0.6695999999999971,
"Molecular Weight": 566.6040000000004,
"QED": 0.2679078081440656
} | C28H31NaO9S | ['[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)[O-])c1', '[Na+]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)[O-])c1', ['6', '16']]] |
O=C(CN1CCNc2ccccc21)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.604495800000001,
"LogP": 3.282700000000002,
"Molecular Weight": 291.35400000000004,
"QED": 0.7280385044107867
} | C18H17N3O | ['[4*]CC([6*])=O', '[5*]N1CCNc2ccccc21', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([6*])=O', '[5*]N1CCNc2ccccc21', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 | {
"ESOL (logS)": -11.203125400000003,
"LogP": 2.3425000000000002,
"Molecular Weight": 496.9920000000003,
"QED": 0.29030040362909354
} | C23H33ClN4O6 | ['[1*]C(=O)[C@H](CCCC)CN(O)C=O', '[5*]N1CO[C@H](C)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@H](CCCC)CN(O)C=O', '[5*]N1CO[C@H](C)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CO[C@H](C)[C@H]1[13*]', ['6', '13']]] |
CCOC(=O)/C=C(/C=C\COC1CCCCO1)c1ccccc1 | {
"ESOL (logS)": -9.069136400000001,
"LogP": 3.7325000000000026,
"Molecular Weight": 316.39699999999993,
"QED": 0.43664898721705975
} | C19H24O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=CC(=[7*])c1ccccc1', '[4*]CC=[7*]', '[3*]O[3*]', '[13*]C1CCCCO1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1CCCCO1', ['3', '13']], ['[1*]C(=O)C=[7*]', '[7*]=CC(=[7*])c1ccccc1', ['7', '7']], ['[7*]=CC(=[7*])c1ccccc1', '[4*]CC=[7*]', ['7', '7']]] |
CC(CNC(=O)C1CC(=O)N(C2CC2)C1)N(C)c1ccccc1 | {
"ESOL (logS)": -7.003777399999999,
"LogP": 1.6384,
"Molecular Weight": 315.417,
"QED": 0.8681064374868125
} | C18H25N3O2 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
COc1c(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)c(C)nn1C | {
"ESOL (logS)": -6.2316026,
"LogP": 1.76064,
"Molecular Weight": 340.3870000000001,
"QED": 0.7374206890028727
} | C17H20N6O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1n[nH]c(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])c(C)nn1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN1CCC(C)(C)C[N+]1(C)C | {
"ESOL (logS)": -1.5930271999999999,
"LogP": 1.3395,
"Molecular Weight": 157.281,
"QED": 0.4796243113338403
} | C9H21N2+ | ['CN1CCC(C)(C)C[N+]1(C)C'] | [] |
COc1ccc2c(c1)c(CCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cl | {
"ESOL (logS)": -7.482208000000002,
"LogP": 4.223220000000003,
"Molecular Weight": 379.287,
"QED": 0.7384476838844201
} | C19H20Cl2N2O2 | ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CCN', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CCN', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']]] |
Cc1ccccc1-c1ccc(Cn2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Oc4ccc5c(c4)CCC5)nc32)cc1 | {
"ESOL (logS)": -14.754971600000006,
"LogP": 7.146520000000007,
"Molecular Weight": 581.7200000000001,
"QED": 0.17880666831298836
} | C37H35N5O2 | ['[16*]c1ccccc1C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*][C@@H](C[8*])CO', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]O[3*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*][C@@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16... |
CC1CCN(S(=O)(=O)c2ccccc2O)CC1 | {
"ESOL (logS)": -3.7811658,
"LogP": 1.8128000000000002,
"Molecular Weight": 255.33899999999997,
"QED": 0.876530070619421
} | C12H17NO3S | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccccc1O'] | [['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccccc1O', ['5', '12']]] |
COc1ccc(-c2cc(=O)oc3cccc(OC)c23)cc1OC | {
"ESOL (logS)": -6.602444200000001,
"LogP": 3.485800000000002,
"Molecular Weight": 312.3210000000001,
"QED": 0.6902600867697867
} | C18H16O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc2oc(=O)cc([16*])c12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc2oc(=O)cc([16*])c12', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc2oc(=O)cc([16*])c12', ['16', '16']]] |
CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(I)c1OCC | {
"ESOL (logS)": -8.711765000000002,
"LogP": 3.166100000000002,
"Molecular Weight": 446.3100000000001,
"QED": 0.4135738551483673
} | C16H19IN2O3S | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c(I)c1', '[7*]=C1NC(=S)N([10*])C1=O', '[8*]CC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c(I)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c(I)c1', '[7*]=C1NC(=S)N([10*])C1=O', ['7', '7']], ['[8*]CC', '[7*]=C1NC(=S)N([10*])C1=O', [... |
CC(CC(=O)Nc1ccc(Cl)cc1)NCC(C)(C)N1CCOCC1 | {
"ESOL (logS)": -8.555367800000003,
"LogP": 2.757500000000001,
"Molecular Weight": 353.8940000000002,
"QED": 0.7910679954668465
} | C18H28ClN3O2 | ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+] | {
"ESOL (logS)": -0.1993007999999925,
"LogP": -12.789400000000013,
"Molecular Weight": 594.2940000000003,
"QED": 0.18671998121695776
} | C16H23N4Na3O12P2 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O[3*]', '[1*]C(=O)C([4*])P(=O)([O-])[O-]', '[5*]N1CCCCC1', '[Na+]', '[Na+]', '[Na+]'] | [['[1*]C(=O)C([4*])P(=O)([O-])[O-]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OP(=O)([O-])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[1*]C(=O)C([4*])P(=O)([O-])[O-]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](... |
CCO[P@](=O)(SCC)c1ccccc1 | {
"ESOL (logS)": -6.845265800000002,
"LogP": 3.2946000000000017,
"Molecular Weight": 230.269,
"QED": 0.7258903928996511
} | C10H15O2PS | ['[4*]CC', '[3*]O[P@](=O)(S[11*])c1ccccc1', '[4*]CC'] | [['[3*]O[P@](=O)(S[11*])c1ccccc1', '[4*]CC', ['3', '4']], ['[4*]CC', '[3*]O[P@](=O)(S[11*])c1ccccc1', ['4', '11']]] |
NC(=O)CSc1nnc(O)n1CCc1ccccc1 | {
"ESOL (logS)": -5.984083399999999,
"LogP": 0.8037999999999994,
"Molecular Weight": 278.337,
"QED": 0.7623281385440276
} | C12H14N4O2S | ['[4*]CC(N)=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[9*]n1c([14*])nnc1O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1O', ['11', '14']]] |
CN(C)CCCCCCNc1cc(N2CCN(C)CC2)ncn1 | {
"ESOL (logS)": -9.135256000000002,
"LogP": 1.7623000000000004,
"Molecular Weight": 320.48500000000007,
"QED": 0.6998100356790581
} | C17H32N6 | ['[5*]N(C)C', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCN(C)CC1'] | [['[4*]CCCCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
COC(=O)C1CC(O)CN1CCC(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.533873,
"LogP": 0.8236999999999992,
"Molecular Weight": 312.41000000000014,
"QED": 0.5804094315635348
} | C16H28N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC(O)CC1[13*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.