smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(N/N=C/c1cc(F)ccc1O)c1cc(Br)ccc1Br | {
"ESOL (logS)": -6.7161988,
"LogP": 3.8202000000000007,
"Molecular Weight": 416.04400000000004,
"QED": 0.5908257239049719
} | C14H9Br2FN2O2 | ['[6*]C(=O)N/N=C/c1cc(F)ccc1O', '[16*]c1cc(Br)ccc1Br'] | [['[6*]C(=O)N/N=C/c1cc(F)ccc1O', '[16*]c1cc(Br)ccc1Br', ['6', '16']]] |
Cc1cc(C)n(CCNC(=O)c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -5.885585200000001,
"LogP": 2.5833400000000006,
"Molecular Weight": 277.755,
"QED": 0.9336638058762692
} | C14H16ClN3O | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCOC(=O)C(=O)Nc1nc2ccc(F)cc2s1 | {
"ESOL (logS)": -3.8075778000000002,
"LogP": 1.937,
"Molecular Weight": 268.269,
"QED": 0.6672501698978228
} | C11H9FN2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cc2s1'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cc2s1', ['5', '14']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C(=O)c3c[nH]c5ccc(C(=O)N6CCCCC6)cc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -12.131237000000004,
"LogP": 4.523400000000003,
"Molecular Weight": 695.7250000000004,
"QED": 0.15277770902839058
} | C38H37N3O10 | ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[1*]C(=O)C([6*])=O', '[16*]c1ccc2[nH]cc([16*])c2c1', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C([6*])=O', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc... |
Cc1cc(F)c([C@H]([NH3+])[C@@H]2CCCc3ccccc32)cc1F | {
"ESOL (logS)": -5.357919800000001,
"LogP": 3.6763200000000023,
"Molecular Weight": 288.361,
"QED": 0.8729007424173423
} | C18H20F2N+ | ['[16*]c1cc(F)c(C)cc1F', '[8*][C@H]([NH3+])[C@@H]1CCCc2ccccc21'] | [['[8*][C@H]([NH3+])[C@@H]1CCCc2ccccc21', '[16*]c1cc(F)c(C)cc1F', ['8', '16']]] |
O=C(CCCCO)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.1942314,
"LogP": 1.1941,
"Molecular Weight": 251.28199999999998,
"QED": 0.7452854664136592
} | C13H17NO4 | ['[1*]C(=O)CCCCO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CCCCO', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COc1ccccc1CNC(=O)NCC1CCCC1 | {
"ESOL (logS)": -6.5938866,
"LogP": 2.6846000000000005,
"Molecular Weight": 262.35299999999995,
"QED": 0.8568398260332636
} | C15H22N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(NC(=O)CNC(=O)c1cc(Cl)ccn1)c1cccc(F)c1 | {
"ESOL (logS)": -6.8549682,
"LogP": 2.4813,
"Molecular Weight": 335.766,
"QED": 0.8814838777974328
} | C16H15ClFN3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(CNC(=O)C(C)C)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 | {
"ESOL (logS)": -14.098536800000002,
"LogP": 5.3528000000000056,
"Molecular Weight": 820.0439999999999,
"QED": 0.19160957330498068
} | C48H61N5O7 | ['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@@H]2C=C(CC)CN(Cc3c1[nH]c1ccccc31)C2', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CC'] | [['[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15*])(O)[C@H]([15*])[C@]4([15*])C=CCN5CC[C@]32[C@@H]54)C[C@@H]2C=C(CC)CN(Cc3c1[nH]c1ccccc31)C2', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@]1(c2cc3c(cc2[16*])N(C)[C@H]2[C@]([15... |
COC(=O)C[C@H](CNC(=O)c1cc2cc(Cl)ccc2[nH]1)NC(=O)c1nc2c(s1)CN(C)CC2 | {
"ESOL (logS)": -8.882943000000001,
"LogP": 2.3571999999999997,
"Molecular Weight": 489.9850000000003,
"QED": 0.4385937644602011
} | C22H24ClN5O4S | ['[3*]OC', '[1*]C(=O)C[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c(s1)CN(C)CC2'] | [['[1*]C(=O)C[C@@H]([4*])C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', ['6', '14']],... |
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3Cl)c12 | {
"ESOL (logS)": -8.994677000000003,
"LogP": 5.166400000000004,
"Molecular Weight": 569.975,
"QED": 0.3501171618281378
} | C27H23ClF3N7O2 | ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2CCC(=O)N2C1', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@@H]1CC[C@H]2CCC(=O)N2C1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(... |
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)Oc3ccccc3)CC2)C1 | {
"ESOL (logS)": -11.160742000000003,
"LogP": 3.9268000000000036,
"Molecular Weight": 546.5900000000001,
"QED": 0.5239297177436433
} | C28H33F3N4O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[5*]N1CC[C@@H]([15*])C1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CC[C@@H]([15*])C1', ... |
CC(C)S(=O)(=O)N1CCN(S(=O)(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.2694388000000005,
"LogP": -0.1655999999999993,
"Molecular Weight": 296.4140000000001,
"QED": 0.7219676171954438
} | C10H20N2O4S2 | ['[12*]S(=O)(=O)C(C)C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C1CC1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)C1CC1', ['5', '12']]] |
CCC1CN(Cc2nc3c(F)cccc3[nH]2)CCN1CC(C)O | {
"ESOL (logS)": -6.377324400000001,
"LogP": 1.9790000000000005,
"Molecular Weight": 320.41200000000003,
"QED": 0.8844107632769058
} | C17H25FN4O | ['[8*]CC', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1', '[4*]CC(C)O'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]CC(C)O', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CC', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nc2c(F)cccc2[nH]1', ['8', '14']]] |
CCn1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cn1 | {
"ESOL (logS)": -10.107984400000003,
"LogP": 3.240700000000002,
"Molecular Weight": 446.5070000000002,
"QED": 0.5364049203588733
} | C25H26N4O4 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['6', '13']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C([8*])C', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)OC([13*])([13*])C1=O', ['8'... |
CC(C)CCN1C(=O)CSCC1(C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.780097,
"LogP": 2.6830000000000007,
"Molecular Weight": 334.485,
"QED": 0.8700369678020203
} | C18H26N2O2S | ['[8*]CCC(C)C', '[10*]N1C(=O)CSCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CSCC1([13*])C', ['6', '13']], ['[8*]CCC(C)C', '[10*]N1C(=O)CSCC1([13*])C', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCl)Nc1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O | {
"ESOL (logS)": -12.190457200000004,
"LogP": 5.797300000000004,
"Molecular Weight": 511.9610000000003,
"QED": 0.26630585484932057
} | C30H22ClNO5 | ['[1*]C(=O)CCl', '[5*]N[5*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cccc([16*])c1C2=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cccc([16*])c1C2=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cccc([16*])c1C2=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c2c(c1)... |
C[C@@H]1Cn2c(S)nc3cccc(c32)CN1CC1CC1 | {
"ESOL (logS)": -4.536744000000002,
"LogP": 2.9391000000000016,
"Molecular Weight": 273.4050000000001,
"QED": 0.8494288946850973
} | C15H19N3S | ['[5*]N1Cc2cccc3nc(S)n(c23)C[C@H]1C', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1Cc2cccc3nc(S)n(c23)C[C@H]1C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1ccc(NC(=O)c2cccnc2N2CCCC2)c(Cl)c1 | {
"ESOL (logS)": -6.2084144000000006,
"LogP": 3.895920000000003,
"Molecular Weight": 315.804,
"QED": 0.9341024827236403
} | C17H18ClN3O | ['[16*]c1ccc(C)cc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COc1nc(C)ccc1-c1noc(-c2cccs2)n1 | {
"ESOL (logS)": -5.360151,
"LogP": 3.1771200000000013,
"Molecular Weight": 273.317,
"QED": 0.7331063912616034
} | C13H11N3O2S | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc(C)ccc1[16*]', ['14', '16']]] |
CCC(CC)c1nnc(NC(=O)C2(C#N)CCCCC2)s1 | {
"ESOL (logS)": -7.472093400000002,
"LogP": 3.854280000000003,
"Molecular Weight": 306.43500000000006,
"QED": 0.8956629499473496
} | C15H22N4OS | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1', ['6', '15']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Nc1ccc(NC(=O)COCc2ccco2)c(Cl)c1 | {
"ESOL (logS)": -6.566823200000001,
"LogP": 2.6705000000000005,
"Molecular Weight": 280.711,
"QED": 0.8255888078983155
} | C13H13ClN2O3 | ['[16*]c1ccc(N)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN(Cc1ccccc1)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2 | {
"ESOL (logS)": -10.864620000000006,
"LogP": 5.134900000000005,
"Molecular Weight": 516.7150000000004,
"QED": 0.36504525489735057
} | C29H36N6OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC(C)(C)C2', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC(C)(C)C2', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2sc3c([14*])ncnc3c2c2c1CCC(C)(C)C2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '... |
CC(C)(CO)CNc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 | {
"ESOL (logS)": -7.127662600000001,
"LogP": 0.9142999999999997,
"Molecular Weight": 385.4280000000001,
"QED": 0.3534335855275112
} | C18H23N7O3 | ['[4*]CC(C)(C)CO', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[4*]CC(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']]] |
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@@H]2CCCNC2)ccc1Cl | {
"ESOL (logS)": -8.491099200000003,
"LogP": 4.417000000000003,
"Molecular Weight": 402.9660000000001,
"QED": 0.7661157762096693
} | C23H31ClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[15*][C@@H]1CCCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1CCCNC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CN(Cc1ccccc1)C(=O)CCc1cccs1 | {
"ESOL (logS)": -7.119877800000001,
"LogP": 3.3393000000000024,
"Molecular Weight": 259.3739999999999,
"QED": 0.8061704251221895
} | C15H17NOS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -7.662235000000001,
"LogP": 2.1219,
"Molecular Weight": 372.4900000000001,
"QED": 0.8446502355715723
} | C20H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O | {
"ESOL (logS)": -5.087722600000001,
"LogP": -1.8244999999999982,
"Molecular Weight": 345.34800000000007,
"QED": 0.2989053002700252
} | C15H23NO8 | ['[8*]C[C@H](C)N', '[16*]c1ccccc1', 'O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O'] | [['[8*]C[C@H](C)N', '[16*]c1ccccc1', ['8', '16']]] |
N#CC(C(=O)C1COc2ccccc21)c1nc2cc(F)ccc2s1 | {
"ESOL (logS)": -6.214215000000001,
"LogP": 3.787880000000002,
"Molecular Weight": 338.36300000000006,
"QED": 0.7287991203632636
} | C18H11FN2O2S | ['[8*]C(C#N)C(=O)C1COc2ccccc21', '[14*]c1nc2cc(F)ccc2s1'] | [['[8*]C(C#N)C(=O)C1COc2ccccc21', '[14*]c1nc2cc(F)ccc2s1', ['8', '14']]] |
O=[N+]([O-])c1ccc(Cl)c(OS(=O)(=O)C[C@@H]2CCCCO2)c1 | {
"ESOL (logS)": -6.8170600000000015,
"LogP": 2.525900000000001,
"Molecular Weight": 335.76500000000016,
"QED": 0.46580646062793324
} | C12H14ClNO6S | ['[16*]c1cc([N+](=O)[O-])ccc1Cl', '[3*]OS(=O)(=O)C[8*]', '[13*][C@@H]1CCCCO1'] | [['[3*]OS(=O)(=O)C[8*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['3', '16']], ['[3*]OS(=O)(=O)C[8*]', '[13*][C@@H]1CCCCO1', ['8', '13']]] |
CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1 | {
"ESOL (logS)": -8.757762800000002,
"LogP": 3.860400000000003,
"Molecular Weight": 372.53400000000016,
"QED": 0.8375706874788965
} | C21H28N2O2S | ['[8*]CCCC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCN(C)CC2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCN(C)CC2', ['5', '16']], ['[8*]CCCC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)c1ccccc1NC(=O)CC1CC2CCC1C2 | {
"ESOL (logS)": -6.240560000000002,
"LogP": 2.8549000000000015,
"Molecular Weight": 307.41500000000013,
"QED": 0.9300370391291716
} | C16H21NO3S | ['[16*]c1ccccc1S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
COc1ccccc1N1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)CC1 | {
"ESOL (logS)": -8.759211400000002,
"LogP": 2.5444200000000006,
"Molecular Weight": 559.7140000000002,
"QED": 0.45713788423707663
} | C26H33N5O5S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cnc2sc(C)c(S([12*])(=O)=O)c2c1=O', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC(C)CC1', '[9*]n1cnc2sc(C)c(S([12*])(=O)=O)c2c1=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc(C)c(S([12*])(=O)=O)c2c1=O', ['8', '9']]] |
Cc1ccoc1C(=O)NCCNC(=O)c1ccoc1 | {
"ESOL (logS)": -5.6147596,
"LogP": 1.3408199999999997,
"Molecular Weight": 262.265,
"QED": 0.7962566032012937
} | C13H14N2O4 | ['[14*]c1occc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CCSCCCNCC(O)COc1ccccc1 | {
"ESOL (logS)": -9.874575,
"LogP": 2.1591000000000005,
"Molecular Weight": 269.41,
"QED": 0.638763256410409
} | C14H23NO2S | ['[4*]CC', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']]] |
CCSc1ccccc1C(=O)Nc1ccc(-n2ccnc2)nc1 | {
"ESOL (logS)": -7.443243800000001,
"LogP": 3.6316000000000015,
"Molecular Weight": 324.409,
"QED": 0.7281061267047815
} | C17H16N4OS | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
C[C@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O | {
"ESOL (logS)": -8.4824968,
"LogP": 2.8824000000000005,
"Molecular Weight": 318.80400000000003,
"QED": 0.8247490923198009
} | C17H19ClN2O2 | ['[4*][C@@H](C)C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(=O)OC1CC2CCC1N(Cc1ccccc1)C2=O | {
"ESOL (logS)": -4.8980543999999995,
"LogP": 2.1292,
"Molecular Weight": 273.33200000000005,
"QED": 0.7925729966763019
} | C16H19NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[10*]N1C(=O)C2CCC1C([15*])C2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[10*]N1C(=O)C2CCC1C([15*])C2', ['3', '15']], ['[8*]C[8*]', '[10*]N1C(=O)C2CCC1C([15*])C2', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1Oc2ccccc2N(CC(=O)NC(C)(C)C)C1=O | {
"ESOL (logS)": -4.9225896,
"LogP": 2.1052999999999997,
"Molecular Weight": 290.363,
"QED": 0.9272018632539925
} | C16H22N2O3 | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', ['8', '13']]] |
c1ccc(Cn2c(-c3nc4cccnc4[nH]3)cc3ccccc32)cc1 | {
"ESOL (logS)": -6.722776400000001,
"LogP": 4.627900000000002,
"Molecular Weight": 324.38700000000006,
"QED": 0.5258605102387043
} | C21H16N4 | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1c([14*])cc2ccccc21', '[14*]c1nc2cccnc2[nH]1'] | [['[8*]C[8*]', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1nc2cccnc2[nH]1', ['14', '14']]] |
CCOc1ccc(CNS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1OC | {
"ESOL (logS)": -10.178882600000001,
"LogP": 4.532600000000003,
"Molecular Weight": 424.7330000000002,
"QED": 0.708873417163423
} | C16H16Cl3NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1noc(C)c1CNc1ccc(F)c(C(N)=O)c1 | {
"ESOL (logS)": -5.3854566,
"LogP": 2.14154,
"Molecular Weight": 263.272,
"QED": 0.885074380009072
} | C13H14FN3O2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(OC(=O)c1cccnc1SC(F)F)C(=O)NC1CCCC1 | {
"ESOL (logS)": -7.9094266000000015,
"LogP": 3.0004000000000017,
"Molecular Weight": 344.3830000000001,
"QED": 0.6345910309639817
} | C15H18F2N2O3S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC(F)F', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC(F)F', '[14*]c1ncccc1[16*]', ['11', '14']]] |
Cc1ccc(F)cc1NS(=O)(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -5.3641358,
"LogP": 2.8066000000000004,
"Molecular Weight": 290.319,
"QED": 0.9445498902545116
} | C14H11FN2O2S | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']]] |
Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 | {
"ESOL (logS)": -5.708032600000001,
"LogP": 3.358640000000002,
"Molecular Weight": 300.3370000000001,
"QED": 0.7440082258119249
} | C16H17FN4O | ['[9*]n1nc2c([14*])nnc(C)c2c1C', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc2c([14*])nnc(C)c2c1C', ['3', '14']], ['[9*]n1nc2c([14*])nnc(C)c2c1C', '[16*]c1ccccc1F', ['9', '16']]] |
Cc1ccc(CNc2ccc(C(=O)Nc3nncs3)cn2)s1 | {
"ESOL (logS)": -6.9963158000000005,
"LogP": 3.167420000000001,
"Molecular Weight": 331.42600000000004,
"QED": 0.7504832877412451
} | C14H13N5OS2 | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Cc1ccccc1N(C)CC[C@@H]1CCC[C@]1([NH3+])CO | {
"ESOL (logS)": -5.913595599999999,
"LogP": 1.5944199999999997,
"Molecular Weight": 263.4049999999999,
"QED": 0.8474780560856279
} | C16H27N2O+ | ['[16*]c1ccccc1C', '[5*]N([5*])C', '[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', '[8*]CO'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1C', ['5', '16']], ['[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', ['8', '15']], ['[8*]CO', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', ['8', '15']]] |
CC1(C)CC(CCC(=O)Nc2ccccc2Cl)C(=O)O1 | {
"ESOL (logS)": -6.512001200000002,
"LogP": 3.400400000000002,
"Molecular Weight": 295.7660000000001,
"QED": 0.866224339818842
} | C15H18ClNO3 | ['[15*]C1CC(C)(C)OC1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CC(C)(C)OC1=O', ['8', '15']]] |
C[C@@H](n1cnc2cc(C(=N)NS(N)(=O)=O)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -7.646949300000002,
"LogP": 0.5336700000000006,
"Molecular Weight": 518.5060000000003,
"QED": 0.20324497371974637
} | C21H20F2N8O4S | ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cnc2cc(C(=N)NS(N)(=O)=O)ccc2c1=O', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cnc2cc(C(=N)NS(N)(=O)=O)ccc2c1=O', ['8', '9']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cncn1', ['8', '9']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(C)n1nccc1NC(=O)CNC(=O)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -6.472094,
"LogP": 2.1106999999999996,
"Molecular Weight": 322.315,
"QED": 0.8850518972419911
} | C15H16F2N4O2 | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)Nc1ccccc1O2 | {
"ESOL (logS)": -4.712584600000001,
"LogP": 4.029200000000002,
"Molecular Weight": 310.35300000000007,
"QED": 0.835363843861031
} | C18H18N2O3 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)Nc1ccccc1O2'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)Nc1ccccc1O2', ['5', '16']]] |
CN(Cc1ccccn1)C(=O)Nc1cc2c(cc1Cl)OCCCO2 | {
"ESOL (logS)": -6.1292984000000015,
"LogP": 3.560200000000002,
"Molecular Weight": 347.80200000000013,
"QED": 0.9216495777794529
} | C17H18ClN3O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCCO2', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
N#CC(c1cccnc1)C1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -10.035343000000003,
"LogP": 4.306580000000004,
"Molecular Weight": 424.5480000000001,
"QED": 0.6137520757057449
} | C27H28N4O | ['[8*]C([8*])C#N', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C([8*])C#N', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])C#N', '[16*]c1cccnc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*... |
CC(C)Oc1ccc(C(C)NC(=O)CSc2ccncc2)cc1 | {
"ESOL (logS)": -9.156937600000001,
"LogP": 3.838300000000003,
"Molecular Weight": 330.453,
"QED": 0.7838118736556491
} | C18H22N2O2S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccncc1', ['1... |
COc1ccc(NC(=O)[C@H]2CC(=O)N=C3C[C@H](c4ccco4)CC([O-])=C32)cc1 | {
"ESOL (logS)": -6.272136400000001,
"LogP": 2.4062,
"Molecular Weight": 379.3920000000001,
"QED": 0.8784330176384928
} | C21H19N2O5- | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC2=NC(=O)C[C@H]([15*])C2=C([O-])C1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CC2=NC(=O)C[C@H]([15*])C2=C([O-])C1', ['6', '15']], ['[14*]c1ccco1', '[15*][C@H]1CC2=NC(=O)C[C@H]([15*])C2=C([O-])C1', ['14', '15']]] |
CCOc1ccc2c(c1)C(c1ccnc(OC)c1)NCC2 | {
"ESOL (logS)": -5.949145800000001,
"LogP": 2.724,
"Molecular Weight": 284.3590000000001,
"QED": 0.937244072698025
} | C17H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc(C2NCCc3ccc([16*])cc32)ccn1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1cc(C2NCCc3ccc([16*])cc32)ccn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc(C2NCCc3ccc([16*])cc32)ccn1', ['3', '16']]] |
CCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1 | {
"ESOL (logS)": -10.308450800000003,
"LogP": 6.090920000000005,
"Molecular Weight": 438.57600000000014,
"QED": 0.39560897284967367
} | C23H27FN6S | ['[8*]CCC', '[9*]n1nc([14*])cc1[14*]', '[8*]C(C)(C)C', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cnc(C)c1'] | [['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CCC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1cnc(C)c1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c... |
Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)cc(=O)n2c1 | {
"ESOL (logS)": -8.0992928,
"LogP": 3.929820000000001,
"Molecular Weight": 442.50100000000015,
"QED": 0.3587542898523642
} | C19H15FN6O2S2 | ['[14*]c1cc(=O)n2cc(C)ccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(C)ccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*]... |
CCOC(=O)NCCC(=O)N1CC(c2ccc(F)cc2)CC1C | {
"ESOL (logS)": -6.954525,
"LogP": 2.6663000000000006,
"Molecular Weight": 322.38000000000005,
"QED": 0.9065158592616596
} | C17H23FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CC([15*])CC1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC([15*])CC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])CC1C', '[16*]c1ccc(F)cc1', ['15', '16']]] |
COCCN(C(=O)CSc1nnc(-c2ccncc2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.875468800000002,
"LogP": 0.7370000000000005,
"Molecular Weight": 488.5740000000003,
"QED": 0.3931669811553916
} | C21H28N8O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccncc1', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[... |
CC(C)C(C)CC(=O)NC1CCN(C(=O)c2cnccn2)CC1 | {
"ESOL (logS)": -6.3683582,
"LogP": 1.8795999999999997,
"Molecular Weight": 318.42100000000005,
"QED": 0.8992238986645751
} | C17H26N4O2 | ['[1*]C(=O)CC(C)C(C)C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C(=O)CC(C)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
Cn1cc(C[NH2+]CCc2ccccn2)c(-c2cccs2)n1 | {
"ESOL (logS)": -6.971733599999999,
"LogP": 1.8496999999999995,
"Molecular Weight": 299.42300000000006,
"QED": 0.7061929153186912
} | C16H19N4S+ | ['[14*]c1nn(C)cc1[16*]', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
OC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21 | {
"ESOL (logS)": -3.851050800000001,
"LogP": 2.7626000000000017,
"Molecular Weight": 310.744,
"QED": 0.7514524414350664
} | C16H11ClN4O | ['OC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21'] | [] |
COc1ccc(Cl)cc1NC(=O)C(C)c1nonc1N | {
"ESOL (logS)": -5.4069068,
"LogP": 2.0559999999999996,
"Molecular Weight": 296.71400000000006,
"QED": 0.8947489157356247
} | C12H13ClN4O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[14*]c1nonc1N'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1nonc1N', ['8', '14']]] |
c1cc(-c2ccc(-c3ccc(C4=NCCCN4)cc3)nn2)ccc1C1=NCCCN1 | {
"ESOL (logS)": -6.803239600000001,
"LogP": 3.290400000000001,
"Molecular Weight": 396.4980000000001,
"QED": 0.7096926831416529
} | C24H24N6 | ['[16*]c1ccc(C2=NCCCN2)cc1', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(C2=NCCCN2)cc1'] | [['[14*]c1ccc([14*])nn1', '[16*]c1ccc(C2=NCCCN2)cc1', ['14', '16']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(C2=NCCCN2)cc1', ['14', '16']]] |
Cc1nccn1CCCN1CCCC(c2ccccc2)C1 | {
"ESOL (logS)": -7.2797664000000015,
"LogP": 3.4612200000000026,
"Molecular Weight": 283.41900000000004,
"QED": 0.8376434955876499
} | C18H25N3 | ['[9*]n1ccnc1C', '[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
C/C=C/c1sc(-c2nccs2)nc1C(=O)NCCCNC(=O)CS | {
"ESOL (logS)": -9.0250512,
"LogP": 2.4656,
"Molecular Weight": 382.53600000000023,
"QED": 0.4836892186060798
} | C15H18N4O2S3 | ['[7*]=CC', '[7*]=Cc1sc([14*])nc1[14*]', '[14*]c1nccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CS'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CS', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1sc([14*])nc1[14*]', ['6', '14']], ['[7*]=CC', '[7*]=Cc1sc([14*])nc1[14*]', ['7', '7']], ['[7*]=Cc1sc([14*])nc1[14*]', '[14... |
COc1cc(C)cc(CN)c1O | {
"ESOL (logS)": -2.7624791999999996,
"LogP": 1.1679199999999998,
"Molecular Weight": 167.20799999999997,
"QED": 0.6947264506762586
} | C9H13NO2 | ['[3*]OC', '[16*]c1cc(C)cc([16*])c1O', '[8*]CN'] | [['[3*]OC', '[16*]c1cc(C)cc([16*])c1O', ['3', '16']], ['[8*]CN', '[16*]c1cc(C)cc([16*])c1O', ['8', '16']]] |
CC(C)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 | {
"ESOL (logS)": -5.507635400000002,
"LogP": 3.7035000000000027,
"Molecular Weight": 320.392,
"QED": 0.7916438101116572
} | C20H20N2O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O'] | [['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC1CCN(c2c(NCC3CCC(C(=O)NC4CCCCCC4)CC3)c(=O)c2=O)CC1 | {
"ESOL (logS)": -8.734557000000004,
"LogP": 3.5762000000000027,
"Molecular Weight": 429.6050000000005,
"QED": 0.5338361348440457
} | C25H39N3O3 | ['[5*]N1CCC(C)CC1', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '... |
O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1 | {
"ESOL (logS)": -6.404602800000004,
"LogP": 3.9612000000000034,
"Molecular Weight": 340.8140000000002,
"QED": 0.7575299350785755
} | C18H17ClN4O | ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[14*]c1[nH]ncc1[16*]', '[14*]c1cc([16*])c[nH]1', ['14', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CC(C)NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21 | {
"ESOL (logS)": -7.017825600000001,
"LogP": 2.9899000000000013,
"Molecular Weight": 310.353,
"QED": 0.7368321074643294
} | C18H18N2O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Cc1n[nH]c(SCC(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)n1 | {
"ESOL (logS)": -6.778106200000002,
"LogP": 2.6080200000000007,
"Molecular Weight": 342.42800000000017,
"QED": 0.6959054400503312
} | C16H18N6OS | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']], ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', ['14', '15']]] |
C=CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 | {
"ESOL (logS)": -7.385448800000002,
"LogP": 4.132080000000002,
"Molecular Weight": 394.232,
"QED": 0.6496748987830695
} | C18H12BrN5O | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cnc2ncc(C#N)c([16*])c2c1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
COc1ccc(Nc2nc(C)nc(N)c2S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.102589400000001,
"LogP": 2.9522200000000014,
"Molecular Weight": 370.4340000000001,
"QED": 0.7107487105783712
} | C18H18N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc(C)nc(N)c1S(=O)(=O)c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)nc(N)c1S(=O)(=O)c1ccccc1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3 | {
"ESOL (logS)": -7.398199400000001,
"LogP": 2.696300000000001,
"Molecular Weight": 390.8920000000001,
"QED": 0.8530876960987617
} | C19H19ClN2O3S | ['[12*]S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=c1ccc(-c2ccccc2F)nn1C[NH+]1CCC[C@@H]1Cc1ccccc1 | {
"ESOL (logS)": -6.982599800000001,
"LogP": 2.2969,
"Molecular Weight": 364.4440000000001,
"QED": 0.7546041044771494
} | C22H23FN3O+ | ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1F', '[8*]C[NH+]1CCC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[NH+]1CCC[C@@H]1[13*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[8*]C[NH+]1CCC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1cc(NCCc2coc(-c3ccc(F)cc3)n2)n2ncnc2n1 | {
"ESOL (logS)": -6.9250398,
"LogP": 2.8814200000000003,
"Molecular Weight": 338.34600000000006,
"QED": 0.6025134558957839
} | C17H15FN6O | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[4*]CC[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cl.N=C(N)Nc1nc(-c2ccc(NC(=N)NCCN3CCCC3)cc2)cs1 | {
"ESOL (logS)": -7.708254800000002,
"LogP": 2.5693400000000004,
"Molecular Weight": 408.9630000000003,
"QED": 0.3219872840049687
} | C17H25ClN8S | ['Cl', '[5*]NC(=N)N', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[4*]CC[4*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]NC(=N)N', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]NC(=N)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)C(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -7.313500400000001,
"LogP": 3.1079000000000008,
"Molecular Weight": 335.40700000000004,
"QED": 0.7789455054183697
} | C20H21N3O2 | ['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(C)nn2C | {
"ESOL (logS)": -4.4241914,
"LogP": 2.4590199999999998,
"Molecular Weight": 325.324,
"QED": 0.6737962008765294
} | C17H15N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', ['6', '16']], ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=C(O)C(c1ccc2[nH]ccc2c1)N1CCOCC1 | {
"ESOL (logS)": -4.368070599999999,
"LogP": 1.6258000000000001,
"Molecular Weight": 260.293,
"QED": 0.8799013620943132
} | C14H16N2O3 | ['[4*]C([8*])C(=O)O', '[16*]c1ccc2[nH]ccc2c1', '[5*]N1CCOCC1'] | [['[4*]C([8*])C(=O)O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])C(=O)O', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']]] |
c1cn(C2CC2)c(Sc2ncnc3sccc23)n1 | {
"ESOL (logS)": -5.490675800000001,
"LogP": 3.3739000000000017,
"Molecular Weight": 274.374,
"QED": 0.6867767916213092
} | C12H10N4S2 | ['[9*]n1ccnc1[14*]', '[15*]C1CC1', '[11*]S[11*]', '[14*]c1ncnc2sccc12'] | [['[9*]n1ccnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncnc2sccc12', ['11', '14']]] |
CC(NC(=O)NCCc1cccnc1)c1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -6.860744200000001,
"LogP": 2.5692000000000004,
"Molecular Weight": 338.4110000000001,
"QED": 0.7833841829588281
} | C19H22N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)CCC(=O)N2', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(c1ccc(F)cc1F)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.906544800000001,
"LogP": 2.927200000000001,
"Molecular Weight": 302.32400000000007,
"QED": 0.8513750460581808
} | C17H16F2N2O | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
COCCCNC(=O)C(N)c1ccc(OC)c(C)c1 | {
"ESOL (logS)": -7.0036698,
"LogP": 1.1561200000000003,
"Molecular Weight": 266.341,
"QED": 0.7262279798580757
} | C14H22N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CC(C)OCc1cccc(N[C@H](C)C(=O)NC(=O)NC(C)(C)C)c1 | {
"ESOL (logS)": -7.8106466,
"LogP": 3.0363000000000007,
"Molecular Weight": 335.4480000000001,
"QED": 0.7464077746380049
} | C18H29N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5... |
O=c1cc(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]1 | {
"ESOL (logS)": -9.415980000000001,
"LogP": 4.085600000000003,
"Molecular Weight": 336.46,
"QED": 0.4015298337025128
} | C20H20N2OS | ['[14*]c1cc(=O)[nH]c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']]] |
CCN(CC(F)(F)F)C(=O)c1cc(Cl)ccn1 | {
"ESOL (logS)": -5.319652000000001,
"LogP": 2.759400000000001,
"Molecular Weight": 266.65000000000003,
"QED": 0.8427899246616404
} | C10H10ClF3N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
CSc1ccc(Cc2nnc3sc(-c4ccc(-c5cc(Cl)c(Cl)cc5Cl)o4)nn23)cc1 | {
"ESOL (logS)": -10.879692000000002,
"LogP": 7.3857000000000035,
"Molecular Weight": 507.85500000000025,
"QED": 0.18332634028807823
} | C21H13Cl3N4OS2 | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc([14*])o1', '[16*]c1cc(Cl)c(Cl)cc1Cl'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc([14*])o1', ['14', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cc(Cl)c(Cl)cc1Cl', ['14', '16']]] |
NC(=O)C(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -6.274770200000001,
"LogP": 2.688600000000001,
"Molecular Weight": 329.8310000000001,
"QED": 0.9379096297187106
} | C18H20ClN3O | ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[4*]C([8*])C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)C3C(Cl)=NC=NC32)cc1 | {
"ESOL (logS)": -8.112198400000004,
"LogP": 6.005020000000005,
"Molecular Weight": 397.9090000000001,
"QED": 0.5318362942974049
} | C25H20ClN3 | ['[16*]c1ccc(C)cc1', '[5*]N1C(c2ccccc2)=C(c2ccccc2)C2C(Cl)=NC=NC21'] | [['[5*]N1C(c2ccccc2)=C(c2ccccc2)C2C(Cl)=NC=NC21', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 | {
"ESOL (logS)": -10.238124000000004,
"LogP": 4.413800000000004,
"Molecular Weight": 467.6500000000003,
"QED": 0.6218929730766427
} | C29H41NO4 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', '[8*][C@H](O)CCC(C)C', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['3', '15']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['4', '5']], ['[8*][C@H](O)CCC(C)C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ... |
COC(=O)[C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 | {
"ESOL (logS)": -4.257447000000001,
"LogP": 1.3609199999999997,
"Molecular Weight": 484.52700000000027,
"QED": 0.35630937683024183
} | C21H28N2O9S | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H]([15*])C(=O)N1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[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']], ['[5*]N[5*]', '[13*][C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H]([15*])C(=O)N1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[... |
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.251909400000002,
"LogP": 4.062000000000003,
"Molecular Weight": 600.1370000000002,
"QED": 0.3831585953902805
} | C30H34ClN3O6S | ['[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['8', '10']], [... |
CC(C)Cc1cc(I)c(O)c(CN)c1 | {
"ESOL (logS)": -5.360005800000001,
"LogP": 2.654000000000001,
"Molecular Weight": 305.15900000000005,
"QED": 0.8434443109401942
} | C11H16INO | ['[8*]CC(C)C', '[16*]c1cc([16*])c(O)c(I)c1', '[8*]CN'] | [['[8*]CC(C)C', '[16*]c1cc([16*])c(O)c(I)c1', ['8', '16']], ['[8*]CN', '[16*]c1cc([16*])c(O)c(I)c1', ['8', '16']]] |
CC(C)OCCC(=O)Oc1ccc(C#N)cc1Cl | {
"ESOL (logS)": -6.783087800000001,
"LogP": 2.9321800000000016,
"Molecular Weight": 267.712,
"QED": 0.6078685770082698
} | C13H14ClNO3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']]] |
N#CSC#CCCC#CSC#N | {
"ESOL (logS)": -2.8417464,
"LogP": 2.11696,
"Molecular Weight": 192.268,
"QED": 0.36250269954287906
} | C8H4N2S2 | ['N#CSC#CCCC#CSC#N'] | [] |
COc1cc(C)c(S(=O)(=O)NCc2cnc(C)s2)cc1C | {
"ESOL (logS)": -6.777886400000002,
"LogP": 2.555460000000001,
"Molecular Weight": 326.44300000000004,
"QED": 0.9166824610451172
} | C14H18N2O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([16*])cc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -9.678988400000001,
"LogP": 4.394800000000004,
"Molecular Weight": 347.46200000000005,
"QED": 0.6886658830209924
} | C22H25N3O | ['[4*][C@H](C[8*])[C@@H](C)CC', '[9*]n1ccnc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*][C@H](C[8*])[C@@H](C)CC', '[9*]n1ccnc1', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
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