smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCOCc1cc(O)c(O)c(Br)c1Br | {
"ESOL (logS)": -6.8141902000000005,
"LogP": 3.549400000000002,
"Molecular Weight": 340.01099999999997,
"QED": 0.6511323765778884
} | C10H12Br2O3 | ['[4*]CCC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(O)c(O)c(Br)c1Br'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1cc(O)c(O)c(Br)c1Br', ['8', '16']]] |
COc1cc(CNC(=O)c2ccc(N3CCOCC3)nc2)ccc1O | {
"ESOL (logS)": -6.125286600000001,
"LogP": 1.5623999999999998,
"Molecular Weight": 343.38300000000004,
"QED": 0.8571871401855289
} | C18H21N3O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
COc1cc(F)ccc1N(C)C(=O)c1cc(-c2cccnc2)on1 | {
"ESOL (logS)": -6.490720000000001,
"LogP": 3.1609000000000016,
"Molecular Weight": 327.315,
"QED": 0.7360899467177462
} | C17H14FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
N#Cc1cccc(Nc2ncccc2S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.003330800000001,
"LogP": 2.4813800000000006,
"Molecular Weight": 328.39700000000016,
"QED": 0.9315795024455589
} | C16H16N4O2S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1[14*]', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccnc1[14*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
COC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1 | {
"ESOL (logS)": -4.7720272,
"LogP": 0.11997999999999975,
"Molecular Weight": 282.329,
"QED": 0.32268105750669124
} | C10H14N6O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C#N', '[14*]c1nc([14*])nc([14*])n1', '[11*]SC', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C#N', ['4', '5']], ['[5*]N([5*])C#N', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[11*]SC', '[14*]c1nc([14*])nc([14*])n1', ['11', '14']]] |
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)cc1 | {
"ESOL (logS)": -11.529784800000005,
"LogP": 6.520600000000005,
"Molecular Weight": 570.6140000000001,
"QED": 0.2519322477602645
} | C28H21F3N2O4S2 | ['[12*]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1ccc2c([16*])cccc21', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccc2c([16*])cccc21', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1ccc2c([16*])cccc21', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
N#Cc1cccc(CNc2cnn(CC(F)(F)F)c2)c1 | {
"ESOL (logS)": -6.052952,
"LogP": 2.9291800000000006,
"Molecular Weight": 280.25299999999993,
"QED": 0.9364411672693409
} | C13H11F3N4 | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
O=S(=O)(c1cccc(-c2csc(-c3ccccc3)n2)c1)N1CCOCC1 | {
"ESOL (logS)": -7.070027600000004,
"LogP": 3.4980000000000038,
"Molecular Weight": 386.4980000000002,
"QED": 0.6885943062377454
} | C19H18N2O3S2 | ['[12*]S(=O)(=O)c1cccc([16*])c1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[14*]c1csc([14*])n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(Cc1ccccc1)c1ncccc1CNC1CN2CCC1CC2 | {
"ESOL (logS)": -7.864328600000001,
"LogP": 2.9018000000000015,
"Molecular Weight": 336.4830000000001,
"QED": 0.8788416623870527
} | C21H28N4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CN2CCC1CC2'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CCn1cnnc1CNC(=O)c1cccc(OC)c1F | {
"ESOL (logS)": -5.7360704,
"LogP": 1.3756999999999997,
"Molecular Weight": 278.287,
"QED": 0.8966591576931368
} | C13H15FN4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C)c1 | {
"ESOL (logS)": -10.534788000000002,
"LogP": 4.986900000000004,
"Molecular Weight": 478.5550000000002,
"QED": 0.39800771135943097
} | C23H18N4O4S2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[16*]c1ccc([16*])c(C)c1', '[16*]c1ccccc... |
CN(Cc1ccc(C#N)cc1)C(=O)c1cccc(NC(N)=O)c1 | {
"ESOL (logS)": -5.8439946,
"LogP": 2.3210800000000003,
"Molecular Weight": 308.34100000000007,
"QED": 0.9061792716030052
} | C17H16N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(C)(C)C(NC(=O)c1ccc(=O)[nH]c1)c1cccs1 | {
"ESOL (logS)": -5.391173600000001,
"LogP": 2.9536000000000016,
"Molecular Weight": 290.38800000000003,
"QED": 0.9126146534262773
} | C15H18N2O2S | ['[4*]C([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C([8*])C(C)(C)C', '[14*]c1cccs1', ['8', '14']]] |
Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2CON=C2c2ccc(F)c(F)c2)C3=O)cn1 | {
"ESOL (logS)": -5.4195466,
"LogP": 1.8795199999999996,
"Molecular Weight": 425.3950000000001,
"QED": 0.6418273216886454
} | C21H17F2N5O3 | ['[9*]n1cnc(C)c1', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', '[15*][C@H]1CON=C1c1ccc(F)c(F)c1'] | [['[9*]n1cnc(C)c1', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', ['9', '16']], ['[10*]N1CCn2c(ccc([16*])c2=O)C1=O', '[15*][C@H]1CON=C1c1ccc(F)c(F)c1', ['10', '15']]] |
CCCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)N2 | {
"ESOL (logS)": -5.1377809999999995,
"LogP": 1.5174999999999996,
"Molecular Weight": 297.38,
"QED": 0.786037280470386
} | C13H19N3O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)N2'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)N2', ['5', '12']]] |
Clc1ccc(CC(Cc2ccccc2)n2ccnc2)s1 | {
"ESOL (logS)": -8.132981000000001,
"LogP": 4.624500000000003,
"Molecular Weight": 302.83000000000004,
"QED": 0.6719703880313368
} | C16H15ClN2S | ['[14*]c1ccc(Cl)s1', '[8*]CC([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1ccnc1'] | [['[8*]CC([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CC([8*])C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']], ['[8*]CC([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2cnc(N)c(-c3cccnc3)c2)cc1OC | {
"ESOL (logS)": -6.457888600000002,
"LogP": 3.410000000000002,
"Molecular Weight": 307.35300000000007,
"QED": 0.7995371085611708
} | C18H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnc(N)c([16*])c1', '[16*]c1cccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnc(N)c([16*])c1', ['16', '16']], ['[16*]c1cnc(N)c([16*])c1', '[16*]c1cccnc1', ['16', '16']]] |
CCCNC(=O)CCNc1c(F)cc(C#N)cc1F | {
"ESOL (logS)": -6.9708782,
"LogP": 2.1646799999999997,
"Molecular Weight": 267.279,
"QED": 0.8297775624795585
} | C13H15F2N3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1c(F)cc(C#N)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(F)cc(C#N)cc1F', ['5', '16']]] |
c1ccc(-c2nnc(Sc3ccc4nccnc4n3)o2)cc1 | {
"ESOL (logS)": -5.535875600000001,
"LogP": 3.226000000000001,
"Molecular Weight": 307.338,
"QED": 0.5746866119787716
} | C15H9N5OS | ['[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[14*]c1ccc2nccnc2n1'] | [['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]S[11*]', '[14*]c1ccc2nccnc2n1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 | {
"ESOL (logS)": -5.4334018,
"LogP": 4.162600000000002,
"Molecular Weight": 304.349,
"QED": 0.6979217160622725
} | C19H16N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[13*]C1Nc2cccc3cccc(c23)N1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[13*]C1Nc2cccc3cccc(c23)N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)c1cn(CC(N)=O)nn1 | {
"ESOL (logS)": -5.5860048,
"LogP": 0.9791199999999998,
"Molecular Weight": 326.3160000000001,
"QED": 0.7187205018596282
} | C15H14N6O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]CC(N)=O', '[9*]n1cc([14*])nn1', ['8', '9']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
NC(=O)c1ccc[n+](CCc2ccccc2)c1 | {
"ESOL (logS)": -4.9060704,
"LogP": 1.3156999999999996,
"Molecular Weight": 227.287,
"QED": 0.7865967533059235
} | C14H15N2O+ | ['[6*]C(N)=O', '[8*]CC[n+]1cccc([16*])c1', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[8*]CC[n+]1cccc([16*])c1', ['6', '16']], ['[8*]CC[n+]1cccc([16*])c1', '[16*]c1ccccc1', ['8', '16']]] |
CSc1ccc(OC(=O)CCn2ccccc2=O)cc1 | {
"ESOL (logS)": -6.6205242,
"LogP": 2.565900000000001,
"Molecular Weight": 289.356,
"QED": 0.4820414575640056
} | C15H15NO3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(c1ccc(NS(=O)(=O)c2cccc3snnc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -8.915725600000002,
"LogP": 4.269300000000003,
"Molecular Weight": 529.0430000000001,
"QED": 0.39982895243182287
} | C24H21ClN4O4S2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2snnc12', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2snnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1Cl', ['15', '16']]] |
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnn1-c1ccccc1 | {
"ESOL (logS)": -8.1373052,
"LogP": 4.086500000000002,
"Molecular Weight": 411.4210000000001,
"QED": 0.40512182779415873
} | C23H17N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1cccc2[nH]c(=O)[nH]c12', '[9*]n1nccc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]c(=O)[nH]c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
N#Cc1c(F)cccc1N1CCN(C(=O)Cc2cccc(O)c2)CC1 | {
"ESOL (logS)": -5.2794904,
"LogP": 2.2942800000000005,
"Molecular Weight": 339.37000000000006,
"QED": 0.9316365271663513
} | C19H18FN3O2 | ['[16*]c1cccc(F)c1C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)(C)C(=O)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1 | {
"ESOL (logS)": -8.1680506,
"LogP": 3.8427000000000016,
"Molecular Weight": 430.5080000000001,
"QED": 0.6016387200816103
} | C25H26N4O3 | ['[6*]C(=O)C(C)(C)C', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CNC(=O)C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1CNC(=O)C1', ['6', '15']], ['[6*]C(=O)C(C)(C)C', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*... |
CCCCn1c(N)c(N(Cc2ccco2)C(=O)CC)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.4818442,
"LogP": 1.4551,
"Molecular Weight": 334.3760000000001,
"QED": 0.7952323198252685
} | C16H22N4O4 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C#CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)NCC(C)C)C2)cc1 | {
"ESOL (logS)": -7.8764758,
"LogP": 2.7147000000000006,
"Molecular Weight": 357.45400000000006,
"QED": 0.7692392301498221
} | C20H27N3O3 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5... |
Cc1cccc2nc(-c3ccc(-c4cccc(CN5CCCC5CN)c4)s3)[nH]c12 | {
"ESOL (logS)": -8.909565000000004,
"LogP": 5.189920000000004,
"Molecular Weight": 402.56700000000023,
"QED": 0.48290594395714964
} | C24H26N4S | ['[14*]c1nc2cccc(C)c2[nH]1', '[14*]c1ccc([14*])s1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]CN'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]CN', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc2cccc(C)c2[nH]1', '[14*]c1ccc([14*])s1', ['14', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(=O)N[C@@H](CC(=O)Nc1cccc(C2=NN=CC2)c1)c1cccs1 | {
"ESOL (logS)": -7.989098000000002,
"LogP": 3.1327000000000016,
"Molecular Weight": 354.4350000000001,
"QED": 0.8352802867660664
} | C18H18N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', '[16*]c1cccc(C2=NN=CC2)c1', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C2=NN=CC2)c1', ['5', '16']], ['[1*]C(=O)C[C@H]([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)c1cc(-c2c(C)c(C)cc(C)c2C)nn1CCO | {
"ESOL (logS)": -5.893207200000001,
"LogP": 2.5626800000000007,
"Molecular Weight": 302.3740000000001,
"QED": 0.8816410389508029
} | C17H22N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1c(C)c(C)cc(C)c1C', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1c(C)c(C)cc(C)c1C', ['14', '16']]] |
Cc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1 | {
"ESOL (logS)": -8.835460800000002,
"LogP": 4.179960000000003,
"Molecular Weight": 384.5300000000001,
"QED": 0.509992435559486
} | C19H20N4OS2 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CCOc1ccc(NC(=S)N2CCn3c(nc4ccccc43)C2)cc1 | {
"ESOL (logS)": -6.2132586000000005,
"LogP": 3.6476000000000024,
"Molecular Weight": 352.463,
"QED": 0.7290262607306375
} | C19H20N4OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N1CCn2c(nc3ccccc32)C1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N1CCn2c(nc3ccccc32)C1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
OCc1cccnc1-c1cc2ccccc2s1 | {
"ESOL (logS)": -4.7291810000000005,
"LogP": 3.4556000000000013,
"Molecular Weight": 241.31500000000003,
"QED": 0.7450320670053038
} | C14H11NOS | ['[8*]CO', '[14*]c1ncccc1[16*]', '[14*]c1cc2ccccc2s1'] | [['[8*]CO', '[14*]c1ncccc1[16*]', ['8', '16']], ['[14*]c1ncccc1[16*]', '[14*]c1cc2ccccc2s1', ['14', '14']]] |
CN(C)C(=O)c1cccc(NC(=O)CN2CCOCC2C2CC2)c1 | {
"ESOL (logS)": -6.170530200000001,
"LogP": 1.4376999999999998,
"Molecular Weight": 331.41600000000005,
"QED": 0.8867591646802315
} | C18H25N3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCC(CC)C(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1 | {
"ESOL (logS)": -7.8719736000000005,
"LogP": 3.1270000000000016,
"Molecular Weight": 325.478,
"QED": 0.8728927959971539
} | C16H27N3O2S | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1cnc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)s1 | {
"ESOL (logS)": -7.020015599999999,
"LogP": 1.7975599999999998,
"Molecular Weight": 344.444,
"QED": 0.7368503307735953
} | C16H20N6OS | ['[14*]c1ncc(C)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ncc(C)s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']]] |
N=c1n(CC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1 | {
"ESOL (logS)": -7.764577700000002,
"LogP": 3.914970000000003,
"Molecular Weight": 347.4430000000001,
"QED": 0.5467490172285552
} | C20H17N3OS | ['[9*]n1c(=N)n([9*])c2ccccc21', '[6*]C(=O)C[8*]', '[14*]c1cccs1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)C[8*]', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCCC5C4)c4ccc(C)cc34)cc2)c1C | {
"ESOL (logS)": -11.886467400000004,
"LogP": 4.985540000000005,
"Molecular Weight": 566.7060000000004,
"QED": 0.30370984979251103
} | C33H38N6O3 | ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', '[1*]C(=O)C[8*]', '[5*]N1CCN2CCCC2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN2CCCC2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2cc(C)ccc21', ['8... |
Fc1ccc([C@H](N[C@@H]2CC[NH+]3CCC[C@@H]3C2)C(F)(F)F)cc1 | {
"ESOL (logS)": -5.233461999999999,
"LogP": 2.2283999999999997,
"Molecular Weight": 317.34999999999997,
"QED": 0.8175093488290992
} | C16H21F4N2+ | ['[16*]c1ccc(F)cc1', '[4*][C@@H]([8*])C(F)(F)F', '[5*]N[5*]', '[15*][C@@H]1CC[NH+]2CCC[C@@H]2C1'] | [['[4*][C@@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[NH+]2CCC[C@@H]2C1', ['5', '15']], ['[4*][C@@H]([8*])C(F)(F)F', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -10.252516000000004,
"LogP": 4.842100000000004,
"Molecular Weight": 394.5150000000002,
"QED": 0.7308032313263169
} | C24H30N2O3 | ['[8*][C@@H](C)CC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*][C@@H... |
CCOC(=O)c1c(N)nc2c(c1-c1cc3ccccc3nc1Cl)CCc1c-2[nH]c2ccc(C)cc12 | {
"ESOL (logS)": -8.539004800000004,
"LogP": 6.264420000000005,
"Molecular Weight": 482.97100000000034,
"QED": 0.2334597147819051
} | C28H23ClN4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(N)nc2c(c1[16*])CCc1c-2[nH]c2ccc(C)cc12', '[16*]c1cc2ccccc2nc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(N)nc2c(c1[16*])CCc1c-2[nH]c2ccc(C)cc12', ['6', '16']], ['[16*]c1c(N)nc2c(c1[16*])CCc1c-2[nH]c2ccc(C)cc12', '[16*]c1cc2ccccc2nc1Cl', ['16', '16']]] |
COC(=O)c1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21 | {
"ESOL (logS)": -8.464429600000003,
"LogP": 4.1422000000000025,
"Molecular Weight": 447.8780000000001,
"QED": 0.46416116223577114
} | C24H18ClN3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)nc([14*])c2cc(Cl)ccc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)nc([14*])c2cc(Cl)ccc21', ['8', '9']], ['[9*]n1c(=O)nc([14*])c2cc(Cl)ccc21', '[16*]c1ccccc1', ['14'... |
COc1ncccc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1 | {
"ESOL (logS)": -8.597127,
"LogP": 3.6125000000000025,
"Molecular Weight": 382.4600000000001,
"QED": 0.714069474435955
} | C22H26N2O4 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[6*]C([6*])=O',... |
CC(C)n1nccc1NC(=O)NCC1(c2ccccc2)CCC1 | {
"ESOL (logS)": -7.482647400000002,
"LogP": 3.7074000000000025,
"Molecular Weight": 312.4170000000001,
"QED": 0.883977340407234
} | C18H24N4O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15',... |
NNC(=O)c1cnn(Cc2ccccc2)c1N | {
"ESOL (logS)": -3.0395787999999992,
"LogP": 0.11709999999999965,
"Molecular Weight": 231.25900000000001,
"QED": 0.3965773119805381
} | C11H13N5O | ['[6*]C(=O)NN', '[9*]n1ncc([16*])c1N', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)NN', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c(-c3cccc(N)c3)c[nH]c12 | {
"ESOL (logS)": -8.366557800000002,
"LogP": 4.469800000000002,
"Molecular Weight": 409.4490000000001,
"QED": 0.3718663298341903
} | C24H19N5O2 | ['[6*]C(N)=O', '[14*]c1nn2c([14*])c[nH]c2c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nn2c([14*])c[nH]c2c1[16*]', ['6', '16']], ['[14*]c1nn2c([14*])c[nH]c2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nn2c([14*])c[nH]c2c1[16*]', '[16*]c1cccc(N)c1', ['14', '16']]] |
COc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1 | {
"ESOL (logS)": -6.0641316000000005,
"LogP": 2.7316000000000003,
"Molecular Weight": 312.778,
"QED": 0.850510917904839
} | C13H13ClN2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(N)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CN(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3F)C2=S)cc1Cl | {
"ESOL (logS)": -7.461621400000001,
"LogP": 3.8179000000000034,
"Molecular Weight": 395.86199999999997,
"QED": 0.7352904315278135
} | C18H16ClF2N3OS | ['[5*]N(C)C', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N1CC(=O)N([10*])C1=S', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N1CC(=O)N([10*])C1=S', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[5*]N1CC(=O)N([10*])C1=S', '[16*]c1ccc([16*])c(Cl)c1', ['10', '16']]] |
COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(C=S)SC)OC4=O)cc3)CC2)c1 | {
"ESOL (logS)": -10.675389200000003,
"LogP": 3.8842000000000034,
"Molecular Weight": 472.6360000000002,
"QED": 0.4238062244366046
} | C23H28N4O3S2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[10*]N1C[C@H]([13*])OC1=O', '[4*]C[8*]', '[5*]N(C=S)SC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C=S)SC', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])... |
O=C(CCc1nnc(-c2ccsc2)o1)NCC1CCCC1 | {
"ESOL (logS)": -7.690871600000001,
"LogP": 3.0371000000000015,
"Molecular Weight": 305.4030000000002,
"QED": 0.8903993515829967
} | C15H19N3O2S | ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
COc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1 | {
"ESOL (logS)": -6.7369432000000025,
"LogP": 3.488000000000002,
"Molecular Weight": 344.43600000000015,
"QED": 0.9217408679979736
} | C18H20N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C(=O)CC(C)(C)C2', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=CCn1c(SCC(=O)c2ccccc2Cl)nnc1C1CC1 | {
"ESOL (logS)": -9.260869800000002,
"LogP": 3.9699000000000035,
"Molecular Weight": 333.8440000000001,
"QED": 0.4367786101205848
} | C16H16ClN3OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCNC(=O)c1cccc(C[NH2+]C[C@@H]2CCC[C@@H](C)C2)c1 | {
"ESOL (logS)": -7.341926599999999,
"LogP": 2.3259999999999996,
"Molecular Weight": 289.443,
"QED": 0.8292905191220221
} | C18H29N2O+ | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*][C@@H]1CCC[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*][C@@H]1CCC[C@@H](C)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c... |
COCC(NC(=O)NCC1CN2CCCCC2CO1)c1ccco1 | {
"ESOL (logS)": -6.8673519999999995,
"LogP": 1.5196,
"Molecular Weight": 337.42,
"QED": 0.823053238424573
} | C17H27N3O4 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']]... |
Cc1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1C | {
"ESOL (logS)": -7.105177400000002,
"LogP": 3.105640000000002,
"Molecular Weight": 291.391,
"QED": 0.7831197625128576
} | C17H25NO3 | ['[16*]c1cccc(C)c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1C', ['6', '16']]] |
Cc1[nH]ccc1C(=O)Nc1nnc(C=Cc2ccco2)s1 | {
"ESOL (logS)": -6.210028200000001,
"LogP": 3.1903200000000016,
"Molecular Weight": 300.343,
"QED": 0.7747064949130719
} | C14H12N4O2S | ['[16*]c1cc[nH]c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1nnc([14*])s1', '[7*]=Cc1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc[nH]c1C', ['6', '16']], ['[7*]=Cc1nnc([14*])s1', '[7*]=Cc1ccco1', ['7', '7']]] |
C=CCOCc1cncc2c1CCN(C(=O)c1cccnc1)C2 | {
"ESOL (logS)": -6.692038800000001,
"LogP": 2.377700000000001,
"Molecular Weight": 309.369,
"QED": 0.6283888688124022
} | C18H19N3O2 | ['[4*]CC=C', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([16*])cncc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']]] |
COC(=O)NCC(=O)NCc1nnc2n1CCC2 | {
"ESOL (logS)": -3.3360193999999996,
"LogP": -0.8034999999999997,
"Molecular Weight": 253.26199999999994,
"QED": 0.731435193501891
} | C10H15N5O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C | {
"ESOL (logS)": -21.474133600000002,
"LogP": 2.7400000000000038,
"Molecular Weight": 614.8280000000003,
"QED": 0.1050692568536607
} | C34H54N4O6 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5... |
COCC(=O)N1CCCC(c2cncc(Oc3cccc(F)c3)n2)C1 | {
"ESOL (logS)": -7.090370800000001,
"LogP": 2.7604000000000015,
"Molecular Weight": 345.3740000000001,
"QED": 0.8336612701017599
} | C18H20FN3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1cncc([14*])n1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cncc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[14*]c1cncc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(NCCN1CCOCC1)NCC(O)c1ccco1 | {
"ESOL (logS)": -5.473605600000001,
"LogP": -0.05559999999999893,
"Molecular Weight": 283.32800000000003,
"QED": 0.6809142735076201
} | C13H21N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
CC(C)(C)OC(=O)NCc1ccccc1[C@@H]1CCC[NH2+]C1 | {
"ESOL (logS)": -4.958596,
"LogP": 2.1521,
"Molecular Weight": 291.4150000000001,
"QED": 0.896350613048098
} | C17H27N2O2+ | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[15*][C@@H]1CCC[NH2+]C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[15*][C@@H]1CCC[NH2+]C1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
O=C(NCc1ccco1)C1CN(Cc2ccccn2)CC2OCCC21 | {
"ESOL (logS)": -6.4123252000000015,
"LogP": 1.8278999999999996,
"Molecular Weight": 341.4110000000001,
"QED": 0.8985734431974037
} | C19H23N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CC([15*])C2CCOC2C1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])C2CCOC2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2CCOC2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN(C)C(=O)C1CCN(C(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1 | {
"ESOL (logS)": -7.413981600000003,
"LogP": 2.872700000000001,
"Molecular Weight": 375.5130000000002,
"QED": 0.8052092323139339
} | C21H33N3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['... |
O=C(Cn1nnc(-c2cccs2)n1)N1CCCC1 | {
"ESOL (logS)": -3.9417412,
"LogP": 1.024,
"Molecular Weight": 263.326,
"QED": 0.829195809070877
} | C11H13N5OS | ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[14*]c1cccs1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)/C=N/O | {
"ESOL (logS)": -0.8781855999999999,
"LogP": 0.03540000000000004,
"Molecular Weight": 87.07799999999999,
"QED": 0.278552545853471
} | C3H5NO2 | ['CC(=O)/C=N/O'] | [] |
CC1CN(C(=O)COc2cccc(S(C)(=O)=O)c2)CCO1 | {
"ESOL (logS)": -4.864131,
"LogP": 0.7162000000000002,
"Molecular Weight": 313.3750000000001,
"QED": 0.8186337294203885
} | C14H19NO5S | ['[5*]N1CCOC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['3', '16']]] |
COc1ccc2ccc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1 | {
"ESOL (logS)": -9.832912600000004,
"LogP": 5.284900000000006,
"Molecular Weight": 422.48800000000006,
"QED": 0.3723046764511268
} | C26H22N4O2 | ['[3*]OC', '[14*]c1ccc2ccc([16*])cc2n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1c([16*])cnn1C', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc2ccc([16*])cc2n1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccc([16*])cc2n1', ['8', '14']], ['[14*]c1c([16*])cnn1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1c([16*])cnn1C', '[16*]c1ccncc1', ['16', '... |
COC(=O)c1c(C(=O)OC)c2c(C)cc(C)cn2c1C(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -9.383138800000003,
"LogP": 3.386140000000002,
"Molecular Weight": 455.4630000000003,
"QED": 0.3947243256865172
} | C24H25NO8 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1c([16*])c([16*])c2c(C)cc(C)cn12', '[1*]C([6*])=O', '[3*]OC', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1c([16*])c([16*])c2c(C)... |
Nc1cccc2c(=O)c3cccc(CC(=O)O)c3oc12 | {
"ESOL (logS)": -3.9513522,
"LogP": 2.1555,
"Molecular Weight": 269.25600000000003,
"QED": 0.5488875512841885
} | C15H11NO4 | ['[16*]c1cccc2c(=O)c3cccc(N)c3oc12', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[16*]c1cccc2c(=O)c3cccc(N)c3oc12', ['8', '16']]] |
O=C(Nc1nnc(C2CCCCC2)o1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.598457400000002,
"LogP": 4.388400000000003,
"Molecular Weight": 339.31699999999995,
"QED": 0.9004487348904842
} | C16H16F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1cccc(NC(=O)NCC(O)COc2ccccc2)c1 | {
"ESOL (logS)": -7.3567642,
"LogP": 2.55642,
"Molecular Weight": 300.358,
"QED": 0.7675824919473295
} | C17H20N2O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CC(C)CN(CC(C)C)c1nnc(N)s1 | {
"ESOL (logS)": -5.970244,
"LogP": 2.2386999999999997,
"Molecular Weight": 228.36499999999998,
"QED": 0.8394355808128452
} | C10H20N4S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[14*]c1nnc(N)s1'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nnc(N)s1', ['5', '14']]] |
Cc1cc(C)c(NC(=O)CS(=O)(=O)c2ccc(O)cc2)c(C)c1 | {
"ESOL (logS)": -6.190947600000001,
"LogP": 2.7298600000000013,
"Molecular Weight": 333.40900000000005,
"QED": 0.9009651578809469
} | C17H19NO4S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(O)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(O)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
Cc1ccc(Cl)cc1-c1ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o1 | {
"ESOL (logS)": -9.0850813,
"LogP": 2.35469,
"Molecular Weight": 392.8430000000002,
"QED": 0.2650180305128572
} | C18H21ClN4O4 | ['[16*]c1cc(Cl)ccc1C', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[C@@H]([4*])C(=O)O', '[5*]NC(=N)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[C@@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cc(Cl)ccc1C', ['14', '16']]] |
Fc1ccc(-c2n[nH]cc2CNc2ccn(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -7.739462000000001,
"LogP": 4.013600000000001,
"Molecular Weight": 333.37000000000006,
"QED": 0.5799610667907618
} | C19H16FN5 | ['[16*]c1ccc(F)cc1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(NCCSCc1ccccc1)n1c(=O)oc2ccccc21 | {
"ESOL (logS)": -7.1239646000000025,
"LogP": 3.085600000000002,
"Molecular Weight": 328.3930000000001,
"QED": 0.7311213279306797
} | C17H16N2O3S | ['[1*]C(=O)n1c(=O)oc2ccccc21', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)n1c(=O)oc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1ccc(Cc2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -9.585707600000003,
"LogP": 4.419100000000003,
"Molecular Weight": 491.8830000000002,
"QED": 0.409969767509836
} | C26H18ClNO7 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)c2ccccc21', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1cc2c(cc1Cl)OCO2'] | [['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c(=O)c2ccccc21', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c(=O)c2ccccc21', ['8', '16']], ['[8*]C[8*... |
CCS(=O)(=O)N1CCCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -3.6528777999999993,
"LogP": 0.28039999999999954,
"Molecular Weight": 260.359,
"QED": 0.7321704414333091
} | C11H20N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
O=C(NC1CCCCCC1)c1nnc(Cc2ccccc2Cl)o1 | {
"ESOL (logS)": -6.912509800000001,
"LogP": 3.7664000000000026,
"Molecular Weight": 333.8190000000001,
"QED": 0.8647555986112959
} | C17H20ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCCCn1c(N)c(N(C)C(=O)c2ccc(F)cc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -5.9917742,
"LogP": 1.3346,
"Molecular Weight": 334.35100000000006,
"QED": 0.861159961550037
} | C16H19FN4O3 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
N[C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)C(=O)N1CCCCC1 | {
"ESOL (logS)": -11.166413200000004,
"LogP": 4.725500000000004,
"Molecular Weight": 434.4110000000003,
"QED": 0.6539619658737628
} | C23H29Cl2N3O | ['[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(N[C@@H]1CCCC[C@@H]1OC1CCCC1)c1cc(F)c([N+](=O)[O-])cc1F | {
"ESOL (logS)": -7.934072000000002,
"LogP": 3.8732000000000033,
"Molecular Weight": 368.38000000000005,
"QED": 0.6317489196312092
} | C18H22F2N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1cc(F)c([N+](=O)[O-])cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(F)c([N+](=O)[O-])cc1F', ['6', '16']]] |
Cc1ccc2c(c1)N(CC(=O)Nc1ccc(C)c(F)c1)C(=O)CO2 | {
"ESOL (logS)": -5.599909800000001,
"LogP": 2.8066400000000007,
"Molecular Weight": 328.34300000000013,
"QED": 0.9424230921183199
} | C18H17FN2O3 | ['[1*]C(=O)CN1C(=O)COc2ccc(C)cc21', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']]] |
Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)oc3c2)n1 | {
"ESOL (logS)": -5.252109800000001,
"LogP": 3.585700000000002,
"Molecular Weight": 344.3740000000001,
"QED": 0.597865137889167
} | C20H16N4O2 | ['[14*]c1ccnc(N)n1', '[14*]c1nc2ccc([16*])cc2o1', '[15*]C1COc2ccccc2C1'] | [['[14*]c1nc2ccc([16*])cc2o1', '[15*]C1COc2ccccc2C1', ['14', '15']], ['[14*]c1ccnc(N)n1', '[14*]c1nc2ccc([16*])cc2o1', ['14', '16']]] |
CC1(C)C=C(C=O)CC(C)(C)N1[O] | {
"ESOL (logS)": -2.6615696,
"LogP": 1.7201,
"Molecular Weight": 182.243,
"QED": 0.5791705542397196
} | C10H16NO2 | ['CC1(C)C=C(C=O)CC(C)(C)N1[O]'] | [] |
COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)c(OC)c1 | {
"ESOL (logS)": -6.150818600000001,
"LogP": 1.6232,
"Molecular Weight": 341.32300000000015,
"QED": 0.6511130361124365
} | C17H15N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC[8*]', ['1', '3']], ['[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']], ['[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1noc(C)c1C(=O)N1CCn2c(CO)nnc2C1 | {
"ESOL (logS)": -2.530842,
"LogP": 0.03123999999999999,
"Molecular Weight": 277.284,
"QED": 0.8314763140571219
} | C12H15N5O3 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[8*]CO', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']]] |
Cc1ccc(OCCC(=O)OCC2CCC(=O)N2)cc1C | {
"ESOL (logS)": -6.9496595999999995,
"LogP": 1.89414,
"Molecular Weight": 291.34700000000004,
"QED": 0.812978898389784
} | C16H21NO4 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCC(=O)N1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCC(=O)N1', ['8', '13']]] |
Cc1c(C(=O)Nc2cccc(F)c2F)cnn1-c1ccncc1 | {
"ESOL (logS)": -5.6355476,
"LogP": 3.1062200000000004,
"Molecular Weight": 314.29499999999996,
"QED": 0.8078739753224367
} | C16H12F2N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
N#Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12 | {
"ESOL (logS)": -4.0719536,
"LogP": 3.5217799999999997,
"Molecular Weight": 269.231,
"QED": 0.7081048450142
} | C15H8FNO3 | ['[14*]c1cc2cc(O)cc(C#N)c2o1', '[16*]c1ccc(O)c(F)c1'] | [['[14*]c1cc2cc(O)cc(C#N)c2o1', '[16*]c1ccc(O)c(F)c1', ['14', '16']]] |
COCc1cc(Sc2c(Cl)cccc2Cl)nc(-c2ccccc2)n1 | {
"ESOL (logS)": -9.236475200000003,
"LogP": 5.748000000000004,
"Molecular Weight": 377.29600000000005,
"QED": 0.530695829237733
} | C18H14Cl2N2OS | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', '[11*]S[11*]', '[16*]c1c(Cl)cccc1Cl', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc([14*])nc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1c(Cl)cccc1Cl', ['11', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCN(Cc1ccccc1)S(=O)(=O)CCNC(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -9.9386106,
"LogP": 2.2769000000000004,
"Molecular Weight": 376.47800000000007,
"QED": 0.7284692323786699
} | C19H24N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc... |
CC[C@H](NC(=O)N(C)[C@@H]1C[C@@](C)(OC)C1(C)C)c1nccs1 | {
"ESOL (logS)": -7.394659600000001,
"LogP": 3.4392000000000023,
"Molecular Weight": 325.47799999999995,
"QED": 0.9020315951841951
} | C16H27N3O2S | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*][C@@H]1C[C@]([15*])(C)C1(C)C', '[3*]OC', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@@H]1C[C@]([15*])(C)C1(C)C', ['3', '4']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1C[C@]([15*])(C)C1(C)C', ['5', '15']], ['[4*][C@H]([8*])CC', '[14*]c1nccs1', ['8', '14']]] |
COC[C@@H](C(C)C)n1c([C@H](C)Cl)nc2ccc(C)cc21 | {
"ESOL (logS)": -7.997373800000003,
"LogP": 4.488020000000004,
"Molecular Weight": 294.8260000000001,
"QED": 0.7598762062875026
} | C16H23ClN2O | ['[3*]OC', '[4*]C[C@H]([8*])C(C)C', '[9*]n1c([14*])nc2ccc(C)cc21', '[8*][C@H](C)Cl'] | [['[3*]OC', '[4*]C[C@H]([8*])C(C)C', ['3', '4']], ['[4*]C[C@H]([8*])C(C)C', '[9*]n1c([14*])nc2ccc(C)cc21', ['8', '9']], ['[8*][C@H](C)Cl', '[9*]n1c([14*])nc2ccc(C)cc21', ['8', '14']]] |
CCCC(C)(NC(=O)c1ccccc1F)C(=O)OC | {
"ESOL (logS)": -6.374259,
"LogP": 2.2873,
"Molecular Weight": 267.3,
"QED": 0.8326810484420775
} | C14H18FNO3 | ['[1*]C(=O)C([4*])(C)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)CCC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
c1nc(Sc2nnc(NC3CC3)s2)c2ccsc2n1 | {
"ESOL (logS)": -6.1710888000000015,
"LogP": 3.268300000000001,
"Molecular Weight": 307.42900000000003,
"QED": 0.746389532968
} | C11H9N5S3 | ['[14*]c1ncnc2sccc12', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1ncnc2sccc12', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCOc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 | {
"ESOL (logS)": -10.628905400000003,
"LogP": 5.4878000000000045,
"Molecular Weight": 421.5470000000001,
"QED": 0.31581418379697085
} | C22H19N3O2S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncnc2scc([16*])c12', ['11', '14']], ['[14*]c1ncnc2scc([16*])c12',... |
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