smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COP(=O)(OC)OC1=C(Cl)C2C=CCC12 | {
"ESOL (logS)": -6.017757600000001,
"LogP": 3.060200000000002,
"Molecular Weight": 250.618,
"QED": 0.5681763617359727
} | C9H12ClO4P | ['COP(=O)(OC)OC1=C(Cl)C2C=CCC12'] | [] |
COCc1ccccc1CNS(=O)(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -7.2869718,
"LogP": 2.18318,
"Molecular Weight": 316.382,
"QED": 0.8856664965652569
} | C16H16N2O3S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc([N+](=O)[O-])cn1CCCNS(=O)(=O)c1ccc(Cl)s1 | {
"ESOL (logS)": -8.1294118,
"LogP": 2.1832200000000004,
"Molecular Weight": 364.836,
"QED": 0.45998774453970226
} | C11H13ClN4O4S2 | ['[9*]n1cc([N+](=O)[O-])nc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1cc([N+](=O)[O-])nc1C', ['8', '9']]] |
Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c(NC3CCCCC3)n2c1 | {
"ESOL (logS)": -14.307111600000002,
"LogP": 7.663720000000006,
"Molecular Weight": 565.64,
"QED": 0.18209754181912097
} | C31H34F3N5O2 | ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1',... |
O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 | {
"ESOL (logS)": -11.297177000000003,
"LogP": 6.549700000000004,
"Molecular Weight": 551.4300000000003,
"QED": 0.21641691701266905
} | C28H24Cl2N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(... |
Cc1sc(NC(=O)c2cccs2)c(C#N)c1C | {
"ESOL (logS)": -4.853390400000002,
"LogP": 3.5504200000000017,
"Molecular Weight": 262.35900000000004,
"QED": 0.899421618088789
} | C12H10N2OS2 | ['[14*]c1sc(C)c(C)c1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O | {
"ESOL (logS)": -6.977655400000002,
"LogP": 2.7095000000000007,
"Molecular Weight": 515.5920000000003,
"QED": 0.5278945315383077
} | C24H29N5O6S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', '[5*]NC1=NS(=O)(=O)N=C1N[5*]', '[4*][C@@H]([8*])C(C)(C)C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*][C@@H]([8*])C(C)(C)C', '[5*]NC1=NS(=O)(=O)N=C1N[5*]', ['4', '5']], ['[5*]NC1=NS(=O)(=O)N=C1N[5*]', '[16*]c1cccc([16*])c1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[4*][C@@H]([8*])C(C)(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
CCCCNc1ncnc2[nH]ncc12 | {
"ESOL (logS)": -4.5755626,
"LogP": 1.5648999999999997,
"Molecular Weight": 191.238,
"QED": 0.7196512867385867
} | C9H13N5 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1ncnc2[nH]ncc12'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]ncc12', ['5', '14']]] |
CNC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.Cl | {
"ESOL (logS)": -5.4248856,
"LogP": 0.5747999999999993,
"Molecular Weight": 330.768,
"QED": 0.6035487448394571
} | C14H19ClN2O5 | ['[5*]NC', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', 'Cl'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16... |
CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2)cc1 | {
"ESOL (logS)": -14.397584200000002,
"LogP": 4.637400000000002,
"Molecular Weight": 529.6810000000004,
"QED": 0.180674046932423
} | C32H39N3O4 | ['[16*]c1ccc(C#CCCCCCC)cc1', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1C[C@@H]([15*])CN1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1C[C@@H]([15*])CN1', ['3', '15']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@@H]([15*])CN1', ['6', '13']]... |
C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | {
"ESOL (logS)": -7.530132200000001,
"LogP": 1.8138,
"Molecular Weight": 316.3610000000001,
"QED": 0.7503357750908175
} | C16H20N4O3 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1cnc(N)nc1N', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[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']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1... |
CCOC(=O)CCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.699860000000001,
"LogP": 3.053700000000001,
"Molecular Weight": 231.29500000000004,
"QED": 0.8034682802767761
} | C14H17NO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCCC(C)NS(=O)(=O)c1cc(N)ccc1CC | {
"ESOL (logS)": -8.147001,
"LogP": 2.688200000000001,
"Molecular Weight": 284.425,
"QED": 0.7561139004481446
} | C14H24N2O2S | ['[4*]C(C)CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', '[8*]CC'] | [['[4*]C(C)CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1cc(N)ccc1[16*]', ['8', '16']]] |
CCN(C)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 | {
"ESOL (logS)": -6.7693724,
"LogP": 2.5823,
"Molecular Weight": 290.407,
"QED": 0.9058477057585524
} | C17H26N2O2 | ['[4*]CC', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCc1nnc(NC(=O)Cc2csc(C)n2)s1 | {
"ESOL (logS)": -6.3639764,
"LogP": 2.43672,
"Molecular Weight": 282.394,
"QED": 0.9142635211532362
} | C11H14N4OS2 | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(N)CC5)nc4)cc3OC[C@@H]12 | {
"ESOL (logS)": -5.926253200000001,
"LogP": 1.9187,
"Molecular Weight": 394.4310000000002,
"QED": 0.8205393018823951
} | C21H22N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', '[14*]c1ccc([16*])cn1', '[15*]C1(N)CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', ['8', '13']], ['[14*]c1ccc([16*])cn1', '[15*]C1(N)CC1', ['14', '15']], ['[13*][C@@H]1OC(=O)N2c3ccc([16*])cc3OC[C@@H]12', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
COc1cccc(-c2noc(Cn3cccc(C)c3=O)n2)c1 | {
"ESOL (logS)": -5.6734274000000005,
"LogP": 2.2636200000000004,
"Molecular Weight": 297.314,
"QED": 0.7384818037201948
} | C16H15N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cccc(C)c1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cccc(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
N=C(N)Nc1ccc2c(c1)Cc1ccc(NC(=N)N)cc1C2 | {
"ESOL (logS)": -3.7462185999999997,
"LogP": 1.7923399999999994,
"Molecular Weight": 294.3620000000001,
"QED": 0.31830380491431215
} | C16H18N6 | ['[5*]NC(=N)N', '[16*]c1ccc2c(c1)Cc1ccc([16*])cc1C2', '[5*]NC(=N)N'] | [['[5*]NC(=N)N', '[16*]c1ccc2c(c1)Cc1ccc([16*])cc1C2', ['5', '16']], ['[5*]NC(=N)N', '[16*]c1ccc2c(c1)Cc1ccc([16*])cc1C2', ['5', '16']]] |
Cn1nc(CNC(=O)CCC(=O)c2ccccc2)c2ccccc2c1=O | {
"ESOL (logS)": -7.444282,
"LogP": 2.2127999999999997,
"Molecular Weight": 349.3900000000001,
"QED": 0.6920037885092754
} | C20H19N3O3 | ['[14*]c1nn(C)c(=O)c2ccccc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']]] |
O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccncc1 | {
"ESOL (logS)": -6.240401800000001,
"LogP": 2.8648000000000016,
"Molecular Weight": 338.31899999999996,
"QED": 0.6763177461116149
} | C18H14N2O5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
O=C(Nc1cnc2n1CCCC2)c1ccc2cccnc2n1 | {
"ESOL (logS)": -4.2640329999999995,
"LogP": 2.4149000000000003,
"Molecular Weight": 293.33,
"QED": 0.7872246678459257
} | C16H15N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc2n1CCCC2', '[14*]c1ccc2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc2n1CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc2cccnc2n1', ['6', '14']]] |
CC(C)NC(=O)CN1CCN(C(=O)CCc2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.9946956,
"LogP": 1.4271000000000003,
"Molecular Weight": 335.42300000000006,
"QED": 0.8555590519298707
} | C18H26FN3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(C)cc1CN1C(=O)Cc2ccccc21 | {
"ESOL (logS)": -5.5339732,
"LogP": 3.0929200000000012,
"Molecular Weight": 267.328,
"QED": 0.8549148916633273
} | C17H17NO2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[8*]CN1C(=O)Cc2ccccc21'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[8*]CN1C(=O)Cc2ccccc21', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CCN(CCNC(=O)c1csnn1)c1cccc(C)c1 | {
"ESOL (logS)": -7.009207,
"LogP": 2.1028200000000004,
"Molecular Weight": 290.39200000000005,
"QED": 0.8849198646904892
} | C14H18N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csnn1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']]] |
CC(C(=O)NCCc1ccccc1)n1nnc2ccccc2c1=O | {
"ESOL (logS)": -6.220863600000001,
"LogP": 1.7113999999999998,
"Molecular Weight": 322.3680000000001,
"QED": 0.7756445064176163
} | C18H18N4O2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[9*]n1nnc2ccccc2c1=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Fc1cc(F)c2c(c1F)C(c1ccncc1)NCC2 | {
"ESOL (logS)": -3.742770000000001,
"LogP": 2.734000000000001,
"Molecular Weight": 264.25000000000006,
"QED": 0.8010368364884837
} | C14H11F3N2 | ['Fc1cc(F)c2c(c1F)C(c1ccncc1)NCC2'] | [] |
Cc1c(C(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.016997400000005,
"LogP": 5.987920000000006,
"Molecular Weight": 583.9690000000002,
"QED": 0.37042399877634047
} | C26H29Cl3N4O3S | ['[9*]n1nc([14*])c(C)c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC(C)C', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC(C)C', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[9*]n1nc([14*])c(C)c1[14*]', '... |
O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.827770200000002,
"LogP": 4.249600000000002,
"Molecular Weight": 327.18100000000004,
"QED": 0.7644655832893714
} | C16H11BrN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Br)cn1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCOCCOCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)NCCCN(C)CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]%12SC[C@@H]%13NC(=O)N[C@H]%12%13)n(C)c%11)n(C)c%10)n9)n(C)c8... | {
"ESOL (logS)": -81.39113040000002,
"LogP": 1.914200000000046,
"Molecular Weight": 2734.0619999999985,
"QED": 0.019116846574350695
} | C123H177N37O33S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cn(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O'... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC... |
C[C@@H](O)[C@@H]1CCCN(C(=O)c2cnn3cc(Br)cnc23)C1 | {
"ESOL (logS)": -4.200588000000001,
"LogP": 1.7248,
"Molecular Weight": 353.22000000000014,
"QED": 0.8927156131911944
} | C14H17BrN4O2 | ['[8*][C@@H](C)O', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1cnn2cc(Br)cnc12'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2cc(Br)cnc12', ['6', '16']], ['[8*][C@@H](C)O', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']]] |
CCn1cc(NC(=O)c2cc3sccc3n2CC)cn1 | {
"ESOL (logS)": -6.202513200000001,
"LogP": 3.1914000000000016,
"Molecular Weight": 288.37600000000003,
"QED": 0.8012629600496699
} | C14H16N4OS | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])cc2sccc21', ['8', '9']]] |
O=C(CC1(O)CCCCC1)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -7.1821818,
"LogP": 3.292700000000001,
"Molecular Weight": 327.384,
"QED": 0.8800527613017184
} | C18H21N3O3 | ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCCC1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1(O)CCCCC1', ['8', '15']]] |
COP(=O)(OC)C(NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(C)cc1 | {
"ESOL (logS)": -11.182245600000002,
"LogP": 4.981520000000004,
"Molecular Weight": 432.24000000000007,
"QED": 0.5959638051872009
} | C18H20Cl2NO5P | ['[4*]C([8*])P(=O)(OC)OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]C([8*])P(=O)(OC)OC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])P(=O)(OC)OC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(O)CCCc1cccs1 | {
"ESOL (logS)": -5.015346600000001,
"LogP": 2.1554,
"Molecular Weight": 170.233,
"QED": 0.7513832386711754
} | C8H10O2S | ['[8*]CCCC(=O)O', '[14*]c1cccs1'] | [['[8*]CCCC(=O)O', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)cc1C | {
"ESOL (logS)": -4.2171362,
"LogP": 2.0811399999999995,
"Molecular Weight": 298.39,
"QED": 0.923333387583151
} | C17H22N4O | ['[16*]c1ccc(C)c(C)c1', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CSc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -7.891425800000003,
"LogP": 3.784900000000003,
"Molecular Weight": 370.4740000000002,
"QED": 0.6425464077724993
} | C20H22N2O3S | ['[11*]SC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C(=[7*])N[5*]', ['7', '7']], ['[11*]SC', '[7*]=Cc1ccc([16*])cc1', ['11', '16']]] |
COc1cc(C)c(Cl)cc1-c1cc2c(NC(Cc3ccccc3)P(=O)(O)O)ncnc2s1 | {
"ESOL (logS)": -10.920395800000003,
"LogP": 5.487120000000005,
"Molecular Weight": 489.9210000000001,
"QED": 0.29481808346546545
} | C22H21ClN3O4PS | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N[5*]', '[4*]C(C[8*])P(=O)(O)O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C(C[8*])P(=O)(O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[4*]C(C[8*])P(=O)(O)O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2c([14*])ncnc2s1', '[16*]c1cc(C)c(Cl)cc1[16*]', ['14', '16']]] |
O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -12.319526400000004,
"LogP": 5.869600000000005,
"Molecular Weight": 525.4320000000004,
"QED": 0.34294831627168576
} | C28H26Cl2N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[4*][C@@H](C[... |
CCN(Cc1ccccc1)C(=O)c1nn(C)c(=O)c2ccccc12 | {
"ESOL (logS)": -6.1639100000000004,
"LogP": 2.5958000000000006,
"Molecular Weight": 321.38,
"QED": 0.7420262320423108
} | C19H19N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(Cc6ccccc6)CC5)cs4)cc3n21 | {
"ESOL (logS)": -9.535330000000002,
"LogP": 4.048900000000003,
"Molecular Weight": 542.6650000000002,
"QED": 0.3407786456330296
} | C29H30N6O3S | ['[16*]c1ccc2cc3n(c2c1)C(C)CNC3=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]... |
CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1 | {
"ESOL (logS)": -9.260334800000003,
"LogP": 4.883700000000005,
"Molecular Weight": 381.5490000000002,
"QED": 0.6606708905477525
} | C21H27N5S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cccc1[14*]', '[14*]c1nnc([14*])s1', '[5*]N1CCCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[9*]n1cccc1[14*]', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1[14*]', '[14*]c1nnc([14*])s1', ['9', '14']]] |
O=C(c1ccco1)N1CCN(C(=O)c2cccc3ncccc23)CC1 | {
"ESOL (logS)": -4.663630600000001,
"LogP": 2.426,
"Molecular Weight": 335.3630000000001,
"QED": 0.7212786770155354
} | C19H17N3O3 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2ncccc12'] | [['[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*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
[C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4C)C[C@H]3CO2)cc1OC | {
"ESOL (logS)": -6.991758300000001,
"LogP": 1.7519099999999996,
"Molecular Weight": 474.5250000000002,
"QED": 0.5156269994268087
} | C24H26N8O3 | ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1', '[1*]C(=O)C[8*]', '[14*]c1ccc([16*])c(C)n1', '[9*]n1cnnn1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN2C[C@H]([13*])OC[C@@H]2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc([16*])c(C)n1', ['8', '16']], ['[9*]n1cnnn1', '[14*]c1ccc([16*])c(C)n1', ['9', '14']], ['[5*]N1CCN2C... |
CCS(=O)(=O)c1ccc(CNc2cc(C)ncn2)cc1 | {
"ESOL (logS)": -6.3306848,
"LogP": 2.19072,
"Molecular Weight": 291.376,
"QED": 0.9139342067119474
} | C14H17N3O2S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc(C)ncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ncn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NCc2nnnn2-c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.232366600000001,
"LogP": 1.58832,
"Molecular Weight": 347.37500000000006,
"QED": 0.7568831926703335
} | C15H14FN5O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)N(C)Cc4ccccc4)cccc2-3)cc1 | {
"ESOL (logS)": -8.987797400000003,
"LogP": 4.960600000000004,
"Molecular Weight": 438.48700000000014,
"QED": 0.4060002573279435
} | C26H22N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1[nH]nc2c1C(=... |
COc1ccccc1N1CCN(CCCN2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 | {
"ESOL (logS)": -7.396450200000002,
"LogP": 1.2548000000000015,
"Molecular Weight": 481.6010000000003,
"QED": 0.5243345449282077
} | C25H35N7O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(C2CC(C)N(C(=O)C3CC3)C2)cc1 | {
"ESOL (logS)": -5.3060118,
"LogP": 2.8096000000000014,
"Molecular Weight": 259.34899999999993,
"QED": 0.8350655291351637
} | C16H21NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CC([15*])CC1C', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])CC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CC([15*])CC1C', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1 | {
"ESOL (logS)": -6.234838600000001,
"LogP": 3.790600000000002,
"Molecular Weight": 341.413,
"QED": 0.6798108312889477
} | C17H11NO3S2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CSc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -3.4921664,
"LogP": 2.1067,
"Molecular Weight": 168.21699999999998,
"QED": 0.6870110632597698
} | C8H8O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COCCNc1nc(SC)nc2ncccc12 | {
"ESOL (logS)": -5.7671774,
"LogP": 1.805,
"Molecular Weight": 250.327,
"QED": 0.4958925993116193
} | C11H14N4OS | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c2cccnc2n1', '[11*]SC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccnc2n1', ['5', '14']], ['[11*]SC', '[14*]c1nc([14*])c2cccnc2n1', ['11', '14']]] |
CC(=O)O.COC(=O)C1C(O)C(C)C(O)C(C)(O)/C=C\C=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1OC(C)=O | {
"ESOL (logS)": -7.7303284,
"LogP": 2.88122,
"Molecular Weight": 887.9290000000002,
"QED": 0.12292650930590429
} | C44H57NO18 | ['CC(=O)O', '[3*]OC', '[1*]C([6*])=O', '[15*]C1C([15*])C(O)C(C)C(O)C(C)(O)/C=C\\C=C(C)C(=O)Nc2c(C)c([16*])c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C1C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C([15*])C(O)C(C)C(O)C(C)(O)/C=C\\C=C(C)C(=O)Nc2c(C)c([16*])c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C1C', ['3', '15']], ['[3*]O[3*]', '[15*]C1C([15*])C(O)C(C)C(O)C(C)(O... |
COc1ccc(NC(=O)NC(C)(C)c2noc(C)n2)cc1 | {
"ESOL (logS)": -5.677357199999999,
"LogP": 2.4434200000000006,
"Molecular Weight": 290.323,
"QED": 0.902373477750717
} | C14H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])(C)C', '[14*]c1noc(C)n1', ['8', '14']]] |
Cc1noc(C2COCC3CN(C(=O)c4cnccn4)CC32)n1 | {
"ESOL (logS)": -3.2353031999999997,
"LogP": 0.6702199999999998,
"Molecular Weight": 315.333,
"QED": 0.8035470139383277
} | C15H17N5O3 | ['[14*]c1nc(C)no1', '[5*]N1CC2COCC([15*])C2C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CC2COCC([15*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[14*]c1nc(C)no1', '[5*]N1CC2COCC([15*])C2C1', ['14', '15']]] |
COc1ccc(NC(=O)Cn2nc(C(C)(C)C)ccc2=O)cc1Cl | {
"ESOL (logS)": -6.363016600000002,
"LogP": 2.841500000000001,
"Molecular Weight": 349.8180000000001,
"QED": 0.9207133143500235
} | C17H20ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])ccc1=O', ['8', '14']]] |
OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1 | {
"ESOL (logS)": -4.4065981999999995,
"LogP": 1.3846,
"Molecular Weight": 280.371,
"QED": 0.9086581661396861
} | C18H20N2O | ['[5*]N1C2C3C4CC5C6C4C2C6C1(O)C53', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]N1C2C3C4CC5C6C4C2C6C1(O)C53', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(O)C(=O)N1CCC2(CC1)CC(=O)N(CC=Cc1ccccc1)C2 | {
"ESOL (logS)": -5.869792799999999,
"LogP": 1.9216999999999995,
"Molecular Weight": 342.439,
"QED": 0.9093480642628406
} | C20H26N2O3 | ['[1*]C(=O)C(C)O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[7*]=CC[8*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C(C)O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['1', '5']], ['[7*]=CC[8*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['8', '10']]] |
CC(=O)OC1CC[C@@]2(C)C(CC[C@@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C | {
"ESOL (logS)": -9.065009600000009,
"LogP": 7.804400000000009,
"Molecular Weight": 498.74800000000045,
"QED": 0.3114595673763999
} | C32H50O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*]C1CC[C@@]2(C)C(CC[C@@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4([15*])CC[C@@]23C)C1(C)C', '[6*]C(=O)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC[C@@]2(C)C(CC[C@@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4([15*])CC[C@@]23C)C1(C)C', ['3', '15']], ['[6*]C(=O)O', '[15*]C1CC[C@@]2(C)C(CC[C@@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4([15*])CC[C@@]23C)C1(C)C', ['6', '15']]] |
Nc1nc(COc2ccc(F)cc2F)nc(Nc2ccccc2)n1 | {
"ESOL (logS)": -6.9781200000000005,
"LogP": 3.0546000000000006,
"Molecular Weight": 329.31,
"QED": 0.7480897709191002
} | C16H13F2N5O | ['[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)CC(=O)C[C@]2(C)[C@H]1CC/C(C)=C\CO | {
"ESOL (logS)": -8.178865800000002,
"LogP": 3.1970000000000023,
"Molecular Weight": 378.5090000000001,
"QED": 0.5476939107085542
} | C22H34O5 | ['[15*][C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CC(=O)C[C@@]2([15*])C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[7*]=C(C)CC[8*]', '[7*]=CCO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[7*]=C(C)CC[8*]', '[7*]=CCO', ['7', '7']], ['[4*]C[8*]', '[15*][C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CC(=O)C[C@@]2([15*])C', ['8', '15']], ['[7*]=C(C)CC[8*]', '[15*][C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CC(=O)C[C@@]2([15*])C', ['8', '15']]] |
CCCCCCCCCCCCCCCCCCCCN | {
"ESOL (logS)": -19.274624200000005,
"LogP": 6.986800000000007,
"Molecular Weight": 297.57099999999997,
"QED": 0.2710794953957227
} | C20H43N | ['CCCCCCCCCCCCCCCCCCCCN'] | [] |
Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12 | {
"ESOL (logS)": -7.559681600000003,
"LogP": 3.477500000000002,
"Molecular Weight": 499.49300000000017,
"QED": 0.46569511036648525
} | C25H24F3N5O3 | ['[9*]n1nc2n(C)c(=O)c3ccc([16*])cc3n2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc2n(C)c(=O)c3ccc([16*])cc3n2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc2n(C)c(=O)c3ccc([16*])cc3n2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16... |
O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.2885172,
"LogP": 2.6006,
"Molecular Weight": 404.216,
"QED": 0.4335554193066012
} | C18H14BrNO5 | ['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Oc2ccccc21', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Oc2ccccc21', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
O=C(NCCc1cscn1)C1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.8225484000000005,
"LogP": 2.3541999999999996,
"Molecular Weight": 343.45200000000006,
"QED": 0.9063965969908979
} | C18H21N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cscn1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cscn1', ['8', '14']]] |
COc1ncccc1CNC(=O)N1CCCC(CNC(C)=O)C1 | {
"ESOL (logS)": -5.8536136,
"LogP": 1.1479,
"Molecular Weight": 320.39300000000003,
"QED": 0.8522551173381799
} | C16H24N4O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['... |
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 | {
"ESOL (logS)": -6.498251400000002,
"LogP": 3.336500000000002,
"Molecular Weight": 472.6220000000003,
"QED": 0.5445203904395505
} | C28H40O6 | ['[13*][C@H]1CC(C)=C(CO)C(=O)O1', '[8*]C([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C'] | [['[8*]C([8*])C', '[13*][C@H]1CC(C)=C(CO)C(=O)O1', ['8', '13']], ['[8*]C([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
COCCNC(=O)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -6.797270599999999,
"LogP": 1.5003,
"Molecular Weight": 349.3680000000001,
"QED": 0.7670437981552615
} | C15H15N3O5S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6'... |
O=C(O)c1ccc2c(c1)Oc1ccccc1S2(=O)=O | {
"ESOL (logS)": -3.4265468000000006,
"LogP": 2.3233000000000006,
"Molecular Weight": 276.269,
"QED": 0.7373438721639384
} | C13H8O5S | ['[6*]C(=O)O', '[16*]c1ccc2c(c1)Oc1ccccc1S2(=O)=O'] | [['[6*]C(=O)O', '[16*]c1ccc2c(c1)Oc1ccccc1S2(=O)=O', ['6', '16']]] |
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)[C@@](C)(CC[C@@H]21)C3 | {
"ESOL (logS)": -16.678023200000005,
"LogP": 5.4984000000000055,
"Molecular Weight": 743.8760000000002,
"QED": 0.08256710520790146
} | C37H49N3O11S | ['[3*]OC', '[1*]C([6*])=O', '[3*]O/N=C1\\C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@@]1(C)C3', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O/N=C1\\C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@@]1(C)C3', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1no[n... |
CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2 | {
"ESOL (logS)": -6.608841800000004,
"LogP": 5.227000000000004,
"Molecular Weight": 364.48900000000015,
"QED": 0.6542303714316321
} | C23H28N2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc2c(c1)-c1cc([16*])ccc1C2', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)-c1cc([16*])ccc1C2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)-c1cc([16*])ccc1C2', ['5', '16']]] |
c1cncc(OCC2CNCCN2c2nc3ccccc3s2)c1 | {
"ESOL (logS)": -5.967390000000001,
"LogP": 2.5485000000000007,
"Molecular Weight": 326.425,
"QED": 0.7983779811714747
} | C17H18N4OS | ['[16*]c1cccnc1', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCNCC1[13*]', '[14*]c1nc2ccccc2s1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N1CCNCC1[13*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCNCC1[13*]', ['8', '13']]] |
O=C(CP(=O)(O)O)NC(CO)C(=O)O | {
"ESOL (logS)": -2.9213297999999996,
"LogP": -2.2742,
"Molecular Weight": 227.10899999999998,
"QED": 0.3326851525739824
} | C5H10NO7P | ['[1*]C(=O)CP(=O)(O)O', '[5*]N[5*]', '[4*]C(CO)C(=O)O'] | [['[1*]C(=O)CP(=O)(O)O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CO)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
CC(N)Cc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -4.014688,
"LogP": 1.6262999999999999,
"Molecular Weight": 203.245,
"QED": 0.8228896668986114
} | C11H13N3O | ['[8*]CC(C)N', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[8*]CC(C)N', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
C#CCN1CCN(CCSc2ccccc2F)CC1 | {
"ESOL (logS)": -6.434273200000002,
"LogP": 2.1686000000000005,
"Molecular Weight": 278.3960000000001,
"QED": 0.6019183470171072
} | C15H19FN2S | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
Cc1cc(C(=O)NCCc2nccc(-c3ccccc3)n2)nc(C)n1 | {
"ESOL (logS)": -6.800501200000001,
"LogP": 2.52294,
"Molecular Weight": 333.3950000000001,
"QED": 0.775821300181825
} | C19H19N5O | ['[14*]c1cc(C)nc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc(C)n1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(F)(F)c1cccc(CNc2nc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3o2)c1 | {
"ESOL (logS)": -11.423382600000002,
"LogP": 7.496800000000003,
"Molecular Weight": 464.90300000000013,
"QED": 0.2722273951891279
} | C25H19ClF2N4O | ['[8*]C(C)(F)F', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[8*]C(C)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)CC(=O)Nc1ccc(NC(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -8.042057,
"LogP": 3.387900000000001,
"Molecular Weight": 326.40000000000003,
"QED": 0.7606671601969784
} | C18H22N4O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[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*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14'... |
CCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC | {
"ESOL (logS)": -25.745506000000006,
"LogP": 8.590900000000007,
"Molecular Weight": 440.84500000000037,
"QED": 0.10404673042384119
} | C29H64N2+2 | ['[4*]CCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CCCCCCCCCC'] | [['[4*]CCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']]] |
NC(=O)CCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.765064400000001,
"LogP": 0.9021000000000001,
"Molecular Weight": 309.7970000000001,
"QED": 0.8786525303132586
} | C15H20ClN3O2 | ['[4*]CCC(N)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C=CCN1C(=O)C(CC(=O)O)S/C1=N\c1ccc(C)cc1 | {
"ESOL (logS)": -6.7270488,
"LogP": 2.5872200000000003,
"Molecular Weight": 304.37100000000004,
"QED": 0.8488624253304907
} | C15H16N2O3S | ['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc(C)cc1', '[8*]CC(=O)O'] | [['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc(C)cc1', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1C(=O)C([13*])S/C1=N\\c1ccc(C)cc1', ['8', '13']]] |
CC(C)COc1ncc(-c2cccc3cc4c(NS(=O)(=O)C5CC5)noc4cc23)cc1Cl | {
"ESOL (logS)": -11.034428200000004,
"LogP": 5.6353000000000035,
"Molecular Weight": 471.96600000000024,
"QED": 0.37476336451886033
} | C23H22ClN3O4S | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', '[14*]c1noc2cc3c([16*])cccc3cc12', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', ['3', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[14*]c1noc2cc3c([16*])cccc3cc12', ['5', '14']], ['[14*]c1ncc([16*])cc1Cl', '[14*]c1noc2cc3c([16*])cccc3cc12', ['16', '16']]] |
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C=O)CC2)c1 | {
"ESOL (logS)": -9.830237300000002,
"LogP": 2.4509700000000008,
"Molecular Weight": 492.60100000000034,
"QED": 0.2523298051343163
} | C26H28N4O4S | ['[16*]c1cccc(C(=N)N)c1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N1CCC(C=O)CC1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC(C=O)CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccc(C(=N)N)c1', ['8', '16']]] |
Cc1c(C(=O)Nc2ccccc2N2CCCC2)[nH]c2c1C(=O)CCC2 | {
"ESOL (logS)": -6.149633200000002,
"LogP": 3.6946200000000022,
"Molecular Weight": 337.4230000000001,
"QED": 0.8974842027965803
} | C20H23N3O2 | ['[14*]c1[nH]c2c(c1C)C(=O)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CCC2', ['6', '14']]] |
COc1cc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)ccc1F | {
"ESOL (logS)": -13.359232200000005,
"LogP": 8.235000000000005,
"Molecular Weight": 561.4810000000003,
"QED": 0.213116119478294
} | C28H24Cl2F2N2O2S | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[9*]n1c([14*])nc2c1C(c1ccc(Cl)c([16*])c1)CCC2', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[3*]OC', '[9*]n1c([14*])nc2c1C(c1ccc(Cl)c([16*])c1)CCC2', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[9*]n1c([14*])nc2c1C(c1ccc(Cl)c([16*])c1)CCC2', '[16*]c1ccc(F)c([16*])c1', ['9', '16']], ['[11*]S[... |
Cc1cc2occ(CC(=O)NCc3ccccn3)c2cc1Cl | {
"ESOL (logS)": -6.786154000000002,
"LogP": 3.648520000000002,
"Molecular Weight": 314.77200000000005,
"QED": 0.7994464202993368
} | C17H15ClN2O2 | ['[16*]c1coc2cc(C)c(Cl)cc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)c(Cl)cc12', ['8', '16']]] |
O=C(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1 | {
"ESOL (logS)": -3.697761600000002,
"LogP": 3.1168000000000022,
"Molecular Weight": 337.4480000000001,
"QED": 0.6927003790878321
} | C19H19N3OS | ['[1*]C([1*])=O', '[5*]N1CCCC1', '[5*]N1CCc2nc(C#Cc3ccccc3)sc2C1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2nc(C#Cc3ccccc3)sc2C1', ['1', '5']]] |
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -5.358261000000001,
"LogP": 2.376500000000001,
"Molecular Weight": 322.43000000000006,
"QED": 0.858293496668249
} | C16H22N2O3S | ['[5*]N1CCCC[C@H]1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[5*]N1CCCC[C@H]1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[10*]N1CCCC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(C(F)(F)F)cn2)[C@H]1C | {
"ESOL (logS)": -8.636812200000001,
"LogP": 4.604300000000004,
"Molecular Weight": 407.436,
"QED": 0.7869059497793077
} | C21H24F3N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])[C@H]1C', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])[C@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])[C@H]1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], [... |
C[N+]1(C)CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1 | {
"ESOL (logS)": -6.873725400000001,
"LogP": 4.098800000000002,
"Molecular Weight": 402.4970000000002,
"QED": 0.48399560534211206
} | C24H25FN5+ | ['[5*]N1CC[N+](C)(C)CC1', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CC[N+](C)(C)CC1', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['5', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccc2nc(SC(C)C(=O)NCC3CCCO3)[nH]c2c1 | {
"ESOL (logS)": -6.7921516,
"LogP": 2.64712,
"Molecular Weight": 319.43000000000006,
"QED": 0.8315515614014363
} | C16H21N3O2S | ['[14*]c1nc2ccc(C)cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nc2ccc(C)cc2[nH]1', ['11', '14']]] |
COc1cccc2c1cc(C(=O)NC1CCOC1=O)n2C | {
"ESOL (logS)": -4.2277646,
"LogP": 1.2322,
"Molecular Weight": 288.303,
"QED": 0.8625350264559446
} | C15H16N2O4 | ['[3*]OC', '[14*]c1cc2c([16*])cccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])cccc2n1C', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCOC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])cccc2n1C', ['6', '14']]] |
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1 | {
"ESOL (logS)": -9.250848200000004,
"LogP": 3.707500000000003,
"Molecular Weight": 499.53600000000023,
"QED": 0.5146627819425177
} | C21H20F3N3O4S2 | ['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']]] |
COc1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 | {
"ESOL (logS)": -9.587980200000004,
"LogP": 5.819000000000004,
"Molecular Weight": 437.42100000000005,
"QED": 0.4281598737579319
} | C24H18F3N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], [... |
Cc1ccc(-n2nnc(C(=O)N[C@H]3CC[C@@H]([NH+](C)C)C3)c2C)cc1 | {
"ESOL (logS)": -4.868438200000001,
"LogP": 0.6795400000000005,
"Molecular Weight": 328.44000000000017,
"QED": 0.8674483737638294
} | C18H26N5O+ | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', '[5*][NH+](C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1 | {
"ESOL (logS)": -3.5623383999999993,
"LogP": -0.5812000000000004,
"Molecular Weight": 299.11199999999997,
"QED": 0.3980304940946053
} | C7H11NO8P2 | ['[8*]C(O)P(=O)(O)O', '[14*]c1cccc([14*])n1', '[8*]C(O)P(=O)(O)O'] | [['[8*]C(O)P(=O)(O)O', '[14*]c1cccc([14*])n1', ['8', '14']], ['[8*]C(O)P(=O)(O)O', '[14*]c1cccc([14*])n1', ['8', '14']]] |
Cn1ccc(NC(=O)c2cc3c(F)cccc3n2C)n1 | {
"ESOL (logS)": -4.1291706,
"LogP": 2.3032000000000004,
"Molecular Weight": 272.283,
"QED": 0.7779209189878479
} | C14H13FN4O | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2n1C', ['6', '14']]] |
CC/[NH+]=C(/NCc1nc(C)no1)N[C@H]1CCN(c2ccccc2)C1 | {
"ESOL (logS)": -4.989804200000002,
"LogP": -0.20737999999999812,
"Molecular Weight": 329.42800000000005,
"QED": 0.520417250970688
} | C17H25N6O+ | ['[5*]NC(N[5*])=[NH+]CC', '[4*]C[8*]', '[14*]c1nc(C)no1', '[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(N[5*])=[NH+]CC', ['4', '5']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC(N[5*])=[NH+]CC', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -8.900232400000004,
"LogP": 3.7092000000000027,
"Molecular Weight": 421.5220000000003,
"QED": 0.6580667981174688
} | C23H23N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccncc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]... |
CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C | {
"ESOL (logS)": -6.961870400000001,
"LogP": 4.4844000000000035,
"Molecular Weight": 377.53200000000004,
"QED": 0.8576177916540628
} | C24H31N3O | ['[1*]C(C)=O', '[5*]N1c2ccc([16*])cc2[C@H](N)C[C@@H]1C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[5*]N1c2ccc([16*])cc2[C@H](N)C[C@@H]1C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1c2ccc([16*])cc2[C@H](N)C[C@@H]1C', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)CC(=O)Nc1ccccc1N1CCNC(=O)C1 | {
"ESOL (logS)": -5.1898444,
"LogP": 1.6073999999999995,
"Molecular Weight": 275.35200000000003,
"QED": 0.8772683731081959
} | C15H21N3O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
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