smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)c1ccco1 | {
"ESOL (logS)": -6.241854800000001,
"LogP": 3.9398000000000026,
"Molecular Weight": 327.38399999999996,
"QED": 0.8964040417533135
} | C18H21N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COCCNC(=O)c1ccoc1CN1c2ccccc2CC1C | {
"ESOL (logS)": -7.541597,
"LogP": 2.607000000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.8328470759057743
} | C18H22N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[4*]C[8*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1c2ccccc2CC1C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1occc1[16*]', ['8', '14']]] |
COCC(=O)N1CCCC1c1cncc(Oc2ccccc2)n1 | {
"ESOL (logS)": -6.777457400000001,
"LogP": 2.578800000000001,
"Molecular Weight": 313.357,
"QED": 0.8486429472970095
} | C17H19N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[14*]c1cncc([14*])n1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cncc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1cncc([14*])n1', ['13', '14']]] |
Fc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 | {
"ESOL (logS)": -8.646728200000004,
"LogP": 5.642300000000005,
"Molecular Weight": 422.91600000000017,
"QED": 0.42698249900755025
} | C22H16ClFN4S | ['[16*]c1ccc(F)cc1', '[8*]C[8*]', '[9*]n1cc(C2=C(Cl)c3ccc([14*])nc3CC2)nn1', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1cc(C2=C(Cl)c3ccc([14*])nc3CC2)nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1cc(C2=C(Cl)c3ccc([14*])nc3CC2)nn1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -6.379027600000004,
"LogP": 4.432800000000004,
"Molecular Weight": 397.4780000000001,
"QED": 0.6953900582211362
} | C25H23N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1n[nH]c(C)c1CC[NH+]1CCC[C@]2(CCC(=O)N(Cc3ccccn3)C2)C1 | {
"ESOL (logS)": -6.496294600000001,
"LogP": 1.4517400000000003,
"Molecular Weight": 382.5320000000001,
"QED": 0.822655249377565
} | C22H32N5O+ | ['[16*]c1c(C)n[nH]c1C', '[4*]CC[8*]', '[5*][NH+]1CCC[C@]2(CCC(=O)N([10*])C2)C1', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[4*]CC[8*]', '[5*][NH+]1CCC[C@]2(CCC(=O)N([10*])C2)C1', ['4', '5']], ['[8*]C[8*]', '[5*][NH+]1CCC[C@]2(CCC(=O)N([10*])C2)C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
O=C(NO)C1CN(C(=O)c2ccc(Br)cc2)CCN1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.1676138,
"LogP": 1.469799999999999,
"Molecular Weight": 468.3290000000002,
"QED": 0.5223575899091063
} | C18H18BrN3O5S | ['[6*]C(=O)NO', '[5*]N1CCN([5*])C([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[5*]N1CCN([5*])C([13*])C1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CCN([5*])C([13*])C1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC1COCCN1CCCOc1ccccc1N | {
"ESOL (logS)": -5.8699124000000005,
"LogP": 1.7584,
"Molecular Weight": 250.34199999999998,
"QED": 0.6387598063202118
} | C14H22N2O2 | ['[5*]N1CCOCC1C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1C', ['4', '5']]] |
Cc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)cc1C | {
"ESOL (logS)": -4.4727526,
"LogP": 1.33194,
"Molecular Weight": 296.392,
"QED": 0.9134485537400772
} | C14H20N2O3S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N1CCCCC1[13*]', '[6*]C(N)=O'] | [['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[6*]C(N)=O', '[5*]N1CCCCC1[13*]', ['6', '13']]] |
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)CC3)nc2)cc2c1cnn2C(C)C | {
"ESOL (logS)": -47.8530134,
"LogP": 4.638320000000012,
"Molecular Weight": 1353.6889999999994,
"QED": 0.029715634081099982
} | C67H104N10O17S | ['[8*]CCC', '[16*]c1cc(C)[nH]c(=O)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([16*])cc21', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]'... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[... |
CC(=O)c1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1 | {
"ESOL (logS)": -11.706375000000005,
"LogP": 5.225900000000004,
"Molecular Weight": 502.5900000000004,
"QED": 0.36716068123713386
} | C29H31FN4O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[6*]C(N)=O', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16... |
COc1cc(NCCN)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 | {
"ESOL (logS)": -8.285329000000003,
"LogP": 3.4735000000000014,
"Molecular Weight": 399.5200000000003,
"QED": 0.5859591075235845
} | C20H25N5O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]CCN', '[14*]c1nc2snc([14*])c2c(=O)[nH]1', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1nc2snc([14*])c2c(=O)[nH]1', '[15*]C1CCCCC1', ['14', '15']], ['[14*]c1nc2snc([14*])c2c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1nnc(CC2CC3CN(C(=O)c4sccc4C)CC3O2)o1 | {
"ESOL (logS)": -5.1298488,
"LogP": 2.22014,
"Molecular Weight": 333.4130000000001,
"QED": 0.8613565181202207
} | C16H19N3O3S | ['[14*]c1nnc(C)o1', '[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N1CC2CC([13*])OC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['8', '13']], ['[8*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
Cn1cc(CNC(=O)NCCC(=O)NC2CCCCC2)cn1 | {
"ESOL (logS)": -6.390596599999999,
"LogP": 1.0583,
"Molecular Weight": 307.398,
"QED": 0.7340283063237724
} | C15H25N5O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COc1ccc(-c2c3c(=O)n(C4CC4)ccc3nc3nc(C)nn23)cc1 | {
"ESOL (logS)": -5.489359200000001,
"LogP": 2.758120000000001,
"Molecular Weight": 347.37800000000004,
"QED": 0.5696061204595008
} | C19H17N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccc2nc3nc(C)nn3c([14*])c2c1=O', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1ccc2nc3nc(C)nn3c([14*])c2c1=O', '[15*]C1CC1', ['9', '15']], ['[9*]n1ccc2nc3nc(C)nn3c([14*])c2c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1csc(N2CCCN(C(=O)CCc3c(C)noc3C)CC2)n1 | {
"ESOL (logS)": -6.283078200000002,
"LogP": 2.7278600000000015,
"Molecular Weight": 348.4720000000001,
"QED": 0.8500377197525513
} | C17H24N4O2S | ['[14*]c1nc(C)cs1', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
N#Cc1ccc(OC2CCC(NC(=O)NC3C=CCCC3)CC2)nc1 | {
"ESOL (logS)": -6.436890800000002,
"LogP": 3.0511800000000013,
"Molecular Weight": 340.4270000000002,
"QED": 0.8248132251070557
} | C19H24N4O2 | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1C=CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1C=CCCC1', ['5', '15']]] |
COCC(C)NS(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -5.9527412,
"LogP": 1.6531999999999998,
"Molecular Weight": 263.746,
"QED": 0.8789639289253075
} | C10H14ClNO3S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']]] |
COc1ccc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)cn1 | {
"ESOL (logS)": -6.367380800000001,
"LogP": 2.8526000000000016,
"Molecular Weight": 349.394,
"QED": 0.7828602664367513
} | C19H19N5O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1n[nH]c([14*])n1', ['13', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)CN(C)c1nccc(Oc2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.2207844,
"LogP": 2.0172,
"Molecular Weight": 291.282,
"QED": 0.7852431177071845
} | C14H14FN3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ccnc([14*])n1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccnc([14*])n1', ['5', '14']]] |
COc1cccc(C(=O)N2CCCC2C2CCCC2)c1F | {
"ESOL (logS)": -6.0208022,
"LogP": 3.629100000000003,
"Molecular Weight": 291.36599999999993,
"QED": 0.850816041935383
} | C17H22FNO2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[5*]N1CCCC1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
O=C(Nc1ccc(F)cc1)N(Cc1ccsc1)C1CC1 | {
"ESOL (logS)": -6.974981600000002,
"LogP": 4.083700000000003,
"Molecular Weight": 290.36300000000006,
"QED": 0.9036384758699663
} | C15H15FN2OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)NC(=O)CSc1nnc(C2CC2)n1C1CC1 | {
"ESOL (logS)": -6.9499344,
"LogP": 2.1071,
"Molecular Weight": 280.39700000000005,
"QED": 0.8107783698333701
} | C13H20N4OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(CNC(=O)NCCS(=O)(=O)c2ccccc2)s1 | {
"ESOL (logS)": -7.450075399999999,
"LogP": 2.3296200000000002,
"Molecular Weight": 338.454,
"QED": 0.8486821597682717
} | C15H18N2O3S2 | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=S(=O)(NCCOCCO)c1c[nH]c2ncccc12 | {
"ESOL (logS)": -6.166578,
"LogP": -0.1498999999999997,
"Molecular Weight": 285.32500000000005,
"QED": 0.6136967326849034
} | C11H15N3O4S | ['[12*]S(=O)(=O)c1c[nH]c2ncccc12', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c2ncccc12', ['5', '12']]] |
CCn1nc(C)c2c(C(=O)NCC3CCCO3)cc(C)nc21 | {
"ESOL (logS)": -5.5241527999999995,
"LogP": 1.97684,
"Molecular Weight": 302.378,
"QED": 0.937332463695561
} | C16H22N4O2 | ['[8*]CC', '[9*]n1nc(C)c2c([16*])cc(C)nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2c([16*])cc(C)nc21', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)c2c([16*])cc(C)nc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C | {
"ESOL (logS)": -10.374688000000003,
"LogP": 3.1377000000000015,
"Molecular Weight": 510.63500000000033,
"QED": 0.5053587335153829
} | C28H38N4O5 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[8*][C@H](C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', ... |
CN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 | {
"ESOL (logS)": -10.296959600000001,
"LogP": 1.6281,
"Molecular Weight": 391.49300000000005,
"QED": 0.6412183159657423
} | C19H25N3O4S | ['[5*]NS(=O)(=O)N(C)C', '[4*]CC[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]CCC(=O)O', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C[C@@H](C(=O)O)[C@H](N)C(=O)O | {
"ESOL (logS)": -2.021176,
"LogP": -0.8809999999999996,
"Molecular Weight": 147.13,
"QED": 0.4808266963861192
} | C5H9NO4 | ['C[C@@H](C(=O)O)[C@H](N)C(=O)O'] | [] |
CCCNC(=O)c1ccc(NC(=O)c2cccc(OC)c2F)cc1 | {
"ESOL (logS)": -8.0308578,
"LogP": 3.2264000000000017,
"Molecular Weight": 330.35900000000004,
"QED": 0.8543728686279265
} | C18H19FN2O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*... |
Cn1ccc2cc(C(=O)Nc3cccc4ncccc34)ccc21 | {
"ESOL (logS)": -5.4310078000000015,
"LogP": 3.9788000000000023,
"Molecular Weight": 301.34900000000005,
"QED": 0.608531239524439
} | C19H15N3O | ['[16*]c1ccc2c(ccn2C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(ccn2C)c1', ['6', '16']]] |
Cc1cccc(Nc2cnccc2NS(C)(=O)=O)c1 | {
"ESOL (logS)": -5.7017894,
"LogP": 2.50512,
"Molecular Weight": 277.34900000000005,
"QED": 0.9004399933554232
} | C13H15N3O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']]] |
CN(C)Cc1cc(Cl)cc2c(=O)cc(-c3ccccc3Cl)oc12 | {
"ESOL (logS)": -7.062911800000001,
"LogP": 4.828400000000002,
"Molecular Weight": 348.2290000000001,
"QED": 0.6798754404937214
} | C18H15Cl2NO2 | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', ['8', '16']], ['[14*]c1cc(=O)c2cc(Cl)cc([16*])c2o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -8.706952800000002,
"LogP": 2.35182,
"Molecular Weight": 451.5010000000002,
"QED": 0.6355215990739984
} | C20H25N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCCC1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], [... |
CC(C)C(=O)Nc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.7939532,
"LogP": 3.206800000000001,
"Molecular Weight": 357.36600000000004,
"QED": 0.5838015208055761
} | C18H19N3O5 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)C(c1ccccc1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.470571000000001,
"LogP": 2.9590000000000014,
"Molecular Weight": 281.355,
"QED": 0.8101187476467124
} | C18H19NO2 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(COc1ccccc1F)NCC1(O)CCOCC1 | {
"ESOL (logS)": -5.4436398,
"LogP": 0.8621999999999997,
"Molecular Weight": 283.299,
"QED": 0.8408966825721843
} | C14H18FNO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']]] |
CCOC(=O)c1sc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)nc1-c1ccccc1 | {
"ESOL (logS)": -8.618111800000001,
"LogP": 3.414900000000002,
"Molecular Weight": 448.50400000000013,
"QED": 0.4535664425388966
} | C23H20N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']], ['[14*]c1n... |
COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1O[C@@H](C)C(=O)[O-] | {
"ESOL (logS)": -8.599810800000002,
"LogP": 3.2350400000000015,
"Molecular Weight": 442.53800000000024,
"QED": 0.501948724739503
} | C22H20NO5S2- | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[4*][C@@H](C)C(=O)[O-]'] | [['[3*]O[3*]', '[4*][C@@H](C)C(=O)[O-]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -16.638100800000004,
"LogP": 6.631100000000007,
"Molecular Weight": 558.4690000000002,
"QED": 0.13799416078919471
} | C28H32BrNO6 | ['[4*]CC=C', '[5*]N([5*])C', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c([16*])coc2c1', '[16*]c1ccc(Br)cc1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[16*]c1ccc2c([16*])coc2c1', '[16*]c1ccc(Br)cc1', ['16', '16']]] |
N#CC(C(=O)c1ncoc1-c1ccccc1Cl)c1ccccn1 | {
"ESOL (logS)": -6.921632200000001,
"LogP": 3.880080000000002,
"Molecular Weight": 323.73900000000003,
"QED": 0.6805512986150366
} | C17H10ClN3O2 | ['[6*]C(=O)C([8*])C#N', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1Cl', '[14*]c1ccccn1'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1ncoc1[14*]', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
O=C(CN1C(=O)CNc2ccccc21)NCc1ccccc1 | {
"ESOL (logS)": -5.4108654,
"LogP": 1.7614999999999994,
"Molecular Weight": 295.34200000000004,
"QED": 0.9033117689310035
} | C17H17N3O2 | ['[1*]C(=O)CN1C(=O)CNc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CN1C(=O)CNc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCc1cc(C(=O)NC2CCC(C(C)(C)C)CC2)ccc1OC | {
"ESOL (logS)": -8.382592800000003,
"LogP": 4.758400000000004,
"Molecular Weight": 329.48400000000004,
"QED": 0.7910986818847862
} | C21H31NO2 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[8*]C(C)(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', ['8',... |
CC[C@@H](C)N1C(=O)C=CC1=O | {
"ESOL (logS)": -2.5849591999999997,
"LogP": 0.7099,
"Molecular Weight": 153.18099999999998,
"QED": 0.5477394909005651
} | C8H11NO2 | ['[8*][C@H](C)CC', '[10*]N1C(=O)C=CC1=O'] | [['[8*][C@H](C)CC', '[10*]N1C(=O)C=CC1=O', ['8', '10']]] |
CC(C)c1c2c(nn1Cc1ncc[nH]1)C(=O)N(c1cccc(Cl)c1F)C2c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.976412400000005,
"LogP": 5.973600000000005,
"Molecular Weight": 484.3620000000001,
"QED": 0.37948915641367376
} | C24H20Cl2FN5O | ['[8*]C(C)C', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', '[8*]C[8*]', '[14*]c1ncc[nH]1', '[16*]c1cccc(Cl)c1F'] | [['[8*]C[8*]', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cccc(Cl)c1F', ['10', '16']]] |
Cc1cc(C)cc(OCCNC(=O)CNS(C)(=O)=O)c1 | {
"ESOL (logS)": -6.7053692,
"LogP": 0.3476400000000002,
"Molecular Weight": 300.38000000000005,
"QED": 0.7115926638654109
} | C13H20N2O4S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 | {
"ESOL (logS)": -8.705583000000003,
"LogP": 4.785900000000004,
"Molecular Weight": 389.43000000000006,
"QED": 0.4925832622039323
} | C23H20FN3O2 | ['[4*]C([8*])C', '[14*]c1ccccn1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2ccc([16*])cc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C | {
"ESOL (logS)": -6.066217000000002,
"LogP": 3.6927200000000022,
"Molecular Weight": 334.80700000000013,
"QED": 0.6871200583821454
} | C16H19ClN4O2 | ['[1*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)N/N=C/c1c(C)nn([9*])c1Cl', '[16*]c1ccccc1', ['9', '16']]] |
O=C1/C(=C/c2ccncc2)Oc2cc(O)ccc21 | {
"ESOL (logS)": -3.2473680000000007,
"LogP": 2.4034000000000004,
"Molecular Weight": 239.23,
"QED": 0.7761326768256278
} | C14H9NO3 | ['[7*]=C1Oc2cc(O)ccc2C1=O', '[7*]=Cc1ccncc1'] | [['[7*]=C1Oc2cc(O)ccc2C1=O', '[7*]=Cc1ccncc1', ['7', '7']]] |
O=C(Nc1ccc(-n2ccnc2)cc1)C1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -6.084104000000001,
"LogP": 2.5174000000000003,
"Molecular Weight": 348.4100000000001,
"QED": 0.7839681733847921
} | C19H20N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1n[nH]c(SCC(=O)NCCC2=CCC3CC2C3(C)C)n1 | {
"ESOL (logS)": -8.5613088,
"LogP": 2.9579000000000013,
"Molecular Weight": 334.48900000000003,
"QED": 0.5939551721494258
} | C17H26N4OS | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC1=CCC2CC1C2(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCC2CC1C2(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
NC(=O)OCCNC(=O)C1(c2ccc(F)cc2F)CCC1 | {
"ESOL (logS)": -6.066131800000001,
"LogP": 1.5980000000000005,
"Molecular Weight": 298.28900000000016,
"QED": 0.810083295003829
} | C14H16F2N2O3 | ['[1*]C(N)=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
CCn1c(=O)n(C)c(=O)c2[nH]c(NCCCO)nc21 | {
"ESOL (logS)": -4.0568168,
"LogP": -0.7625,
"Molecular Weight": 267.289,
"QED": 0.6174153524929852
} | C11H17N5O3 | ['[8*]CC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', ['5', '14']], ['[8*]CC', '[9*]n1c(=O)n(C)c(=O)c2[nH]c([14*])nc21', ['8', '9']]] |
CC(=O)N1CCN(c2ccc(Oc3nc(-c4ccccc4)nc4ccccc34)cc2)CC1 | {
"ESOL (logS)": -8.099212800000004,
"LogP": 4.7576000000000045,
"Molecular Weight": 424.5040000000002,
"QED": 0.47286426921837893
} | C26H24N4O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccc(N2CCCC2)nc1)c1cccc2ncccc12 | {
"ESOL (logS)": -5.897805000000001,
"LogP": 3.482300000000002,
"Molecular Weight": 318.38,
"QED": 0.803004075358656
} | C19H18N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@H]3OC(=O)C2=CC(C)(C)N([O])C(C)(C)C2)O1 | {
"ESOL (logS)": -10.140340200000004,
"LogP": 5.639700000000006,
"Molecular Weight": 576.6660000000002,
"QED": 0.3334893486309671
} | C33H38NO8 | ['[3*]O[C@@H]1c2ccc3c(c2O[C@@H]2COc4cc([16*])c([16*])cc4[C@H]12)C[C@H](C(=C)C)O3', '[3*]OC', '[3*]OC', '[1*]C(=O)C1=CC(C)(C)N([O])C(C)(C)C1'] | [['[1*]C(=O)C1=CC(C)(C)N([O])C(C)(C)C1', '[3*]O[C@@H]1c2ccc3c(c2O[C@@H]2COc4cc([16*])c([16*])cc4[C@H]12)C[C@H](C(=C)C)O3', ['1', '3']], ['[3*]OC', '[3*]O[C@@H]1c2ccc3c(c2O[C@@H]2COc4cc([16*])c([16*])cc4[C@H]12)C[C@H](C(=C)C)O3', ['3', '16']], ['[3*]OC', '[3*]O[C@@H]1c2ccc3c(c2O[C@@H]2COc4cc([16*])c([16*])cc4[C@H]12)C[C... |
Cc1cc(Oc2cccc3[nH]ccc23)nc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.018922000000002,
"LogP": 3.734820000000001,
"Molecular Weight": 537.4170000000003,
"QED": 0.3679896067232756
} | C21H21F6N5O5 | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', '[5*]N1CCNCC1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']]] |
CCCCCCOC(=O)c1cnc2ccccn2c1=O | {
"ESOL (logS)": -7.182692,
"LogP": 2.4316000000000004,
"Molecular Weight": 274.32000000000005,
"QED": 0.5993117300770228
} | C15H18N2O3 | ['[4*]CCCCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']]] |
CC(C)NC(=O)CSc1nnc(-c2ccccc2)n1C | {
"ESOL (logS)": -6.2666744,
"LogP": 2.0987999999999998,
"Molecular Weight": 290.39200000000005,
"QED": 0.856739312378396
} | C14H18N4OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CN1CCc2ccccc21)Nc1nnc(-c2cccs2)s1 | {
"ESOL (logS)": -6.519897800000001,
"LogP": 3.267800000000001,
"Molecular Weight": 342.449,
"QED": 0.7904947263687218
} | C16H14N4OS2 | ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.435709800000001,
"LogP": 3.7112000000000016,
"Molecular Weight": 329.299,
"QED": 0.9133446780038076
} | C14H10F3NO3S | ['[1*]C(=O)S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)S(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1nc(CCCOCC2CC2)c[nH]1 | {
"ESOL (logS)": -6.3139632,
"LogP": 1.7689,
"Molecular Weight": 180.25099999999998,
"QED": 0.6773789439844804
} | C10H16N2O | ['[14*]c1c[nH]cn1', '[4*]CCC[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CSc1ncccc1C(=O)Nc1cccnc1N1CCCC1 | {
"ESOL (logS)": -6.275496800000002,
"LogP": 3.051000000000001,
"Molecular Weight": 314.41400000000016,
"QED": 0.8790613533724387
} | C16H18N4OS | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
CC(=N/CCO)/N=C(/Nc1ccccc1)N1CCOCC1 | {
"ESOL (logS)": -4.284637399999999,
"LogP": 1.1974,
"Molecular Weight": 290.3670000000001,
"QED": 0.6480699574829695
} | C15H22N4O2 | ['[5*]N/C(=N/C(C)=N\\CCO)N1CCOCC1', '[16*]c1ccccc1'] | [['[5*]N/C(=N/C(C)=N\\CCO)N1CCOCC1', '[16*]c1ccccc1', ['5', '16']]] |
CCOc1ccc(Nc2nc(C)nn([C@@H](COC)C3CC3)c2=O)c(C(F)(F)F)n1 | {
"ESOL (logS)": -9.682281600000001,
"LogP": 3.1003200000000017,
"Molecular Weight": 413.4000000000001,
"QED": 0.7110624277528589
} | C18H22F3N5O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', '[5*]N[5*]', '[9*]n1nc(C)nc([14*])c1=O', '[4*]CC([8*])[8*]', '[3*]OC', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[9*]n1nc(C)nc([14*])c1=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c([14*])n1', ['5', '16']], ['[4*]CC([8*])[8*]', '[9*]n1nc(C)nc([14*])c1=O', ['8', '9']], ['... |
N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCC2 | {
"ESOL (logS)": -6.803185600000003,
"LogP": 4.235780000000003,
"Molecular Weight": 398.4910000000002,
"QED": 0.6455933269048993
} | C23H18N4OS | ['[14*]c1nc2c(c([16*])c1C#N)CCC2', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[14*]c1nc2c(c([16*])c1C#N)CCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1nc2c(c([16*])c1C#N)CCC2', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(CNc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)CC3)cc1 | {
"ESOL (logS)": -8.791000600000002,
"LogP": 3.3047200000000023,
"Molecular Weight": 487.5850000000002,
"QED": 0.3837385034789328
} | C26H25N5O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[6*]C(N)=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['5', '16']], ['[6*]C(N)=O', '[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1nc([14*])c2c1-c1cc([16*])ccc1CC2', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']]] |
Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC1CCCO1 | {
"ESOL (logS)": -7.942338400000002,
"LogP": 3.0292400000000015,
"Molecular Weight": 357.4060000000002,
"QED": 0.6350590597226042
} | C20H23NO5 | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F | {
"ESOL (logS)": -11.835332200000003,
"LogP": 4.100820000000002,
"Molecular Weight": 560.9380000000003,
"QED": 0.2624457708499026
} | C22H20ClF3N4O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])([4*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '1... |
Cn1cc(-c2cnc3c(c2)cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(F)(CF)C2)cn1 | {
"ESOL (logS)": -9.673191600000003,
"LogP": 2.900400000000001,
"Molecular Weight": 540.9580000000002,
"QED": 0.38827199186058226
} | C26H23ClF2N6O3 | ['[16*]c1cnn(C)c1', '[9*]n1c(=O)c([16*])cc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)C[8*]', '[5*]N1CC([15*])(F)C1', '[8*]CF'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CC([15*])(F)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cc([16*])cnc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c([16*])cc2cc([16*])cnc21', ['8', '9']], ['[8*]CF', '[5*]N1CC([15*])(F)C1', ... |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.O.[Na+] | {
"ESOL (logS)": -4.4330544000000005,
"LogP": -2.0399999999999996,
"Molecular Weight": 653.9120000000001,
"QED": 0.28786635714711306
} | C11H10I3N2NaO5 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1c(I)c([16*])c(I)c([16*])c1I', '[5*]N[5*]', '[1*]C(C)=O', '[6*]C(=O)[O-]', 'O', '[Na+]'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(I)c([16*])c(I)c([16*])c1I', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(I)c([16*])c(I)c([16*])c1I', ['5', '16']], ['[6*]C(=O)[O-]', '[16*]c1c(I)c([16*])c(I)c([16*])c1I', ['6', '16']]] |
CN1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC4)cc2)CC1 | {
"ESOL (logS)": -9.226071200000003,
"LogP": 4.636600000000004,
"Molecular Weight": 520.4860000000002,
"QED": 0.5127167549745582
} | C24H27Cl2N5O2S | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCc2[nH]nc([14*])c2C1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl'] | [['[5*]N1CCc2[nH]nc([14*])c2C1', '[12*]S(=O)(=O)c1c(Cl)cccc1Cl', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[5*]N1CCc2[nH]nc([14*])c2C1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl | {
"ESOL (logS)": -20.0616712,
"LogP": 9.0471,
"Molecular Weight": 475.16100000000023,
"QED": 0.24614228647244896
} | C29H47ClN2O | ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', '[16*]c1ccc2nc3c(c([16*])c2c1)CCCC3', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc2nc3c(c([16*])c2c1)CCCC3', ['3', '16']], ['[4*]CCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3c(c([16*])c2c1)CCCC3', ['5', '16']]] |
COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)c(OC)c1 | {
"ESOL (logS)": -7.371094800000003,
"LogP": 4.163300000000004,
"Molecular Weight": 356.80900000000014,
"QED": 0.7726557711415967
} | C19H17ClN2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1[16*]', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1[16*]', '[7*]=C1C(=O)N([10*])N=C1C', ['7', '7']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
NCCCOC1CCOC1 | {
"ESOL (logS)": -3.5248934,
"LogP": 0.14070000000000005,
"Molecular Weight": 145.20199999999997,
"QED": 0.5722208573194124
} | C7H15NO2 | ['[4*]CCCN', '[3*]O[3*]', '[15*]C1CCOC1'] | [['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOC1', ['3', '15']]] |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -11.0050068,
"LogP": 9.098300000000002,
"Molecular Weight": 560.8190000000002,
"QED": 0.2957401526679157
} | C37H52O4 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[6*]C(=O)O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['6', '15']], ['[1*]C([6*])=O', '[16... |
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CN[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC | {
"ESOL (logS)": -26.64014709999999,
"LogP": -3.5755300000000076,
"Molecular Weight": 1228.5049999999992,
"QED": 0.03103097822543633
} | C58H97N15O14 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]NC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C... |
Nc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl | {
"ESOL (logS)": -5.397723400000001,
"LogP": 2.8621000000000016,
"Molecular Weight": 300.7420000000001,
"QED": 0.8561777994353158
} | C12H10ClFN2O2S | ['[12*]S(=O)(=O)c1ccc(Cl)c(N)c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COc1cc(C(C)NC(=O)Nc2nccs2)ccc1OC(C)C | {
"ESOL (logS)": -8.305267800000001,
"LogP": 3.821600000000002,
"Molecular Weight": 335.42900000000014,
"QED": 0.8415257873002268
} | C16H21N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[3*]O[3*]', '[4*]C(C)C'] | [['[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*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5... |
Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1NC(=O)C1CC1 | {
"ESOL (logS)": -10.993637400000003,
"LogP": 4.641220000000003,
"Molecular Weight": 489.6240000000003,
"QED": 0.4232167448960765
} | C27H35N7O2 | ['[16*]c1ccc([16*])c(C)c1', '[14*]c1nc([14*])n2ncc([16*])c2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])n2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(... |
CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC(C)C)cc1 | {
"ESOL (logS)": -12.994870400000003,
"LogP": 7.029900000000005,
"Molecular Weight": 516.4570000000002,
"QED": 0.32669281086531926
} | C25H26BrNO4S | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', '[16*]c1ccc(Br)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ... |
O=C(c1ccnnc1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1 | {
"ESOL (logS)": -4.520292000000001,
"LogP": 0.09760000000000124,
"Molecular Weight": 331.4200000000002,
"QED": 0.7796980179271168
} | C17H25N5O2 | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['1', '5']], ['[4*]CC[4*]', '[5*]N1C[C@@H]2OCCN([5*])[C@@H]2C1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']]] |
Cc1cnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1 | {
"ESOL (logS)": -6.029504800000001,
"LogP": 2.8184200000000006,
"Molecular Weight": 298.37100000000004,
"QED": 0.8054386979118279
} | C15H14N4OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)C(=O)O | {
"ESOL (logS)": -19.282599200000007,
"LogP": 7.230100000000007,
"Molecular Weight": 608.6510000000004,
"QED": 0.033733012333951304
} | C34H32N4O7 | ['[5*]NC(=[7*])C', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1', '[4*]C(C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1', ['3', '16']], ['[4*]C(C[8*])C(=O)O', '[5*]NC(=[7*])C', ['4', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[5... |
CCc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.4180966,
"LogP": 2.4812000000000003,
"Molecular Weight": 265.31299999999993,
"QED": 0.6662202344679927
} | C12H12FN3OS | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
CC1(C)c2cc(N3CCOCC3)c(C#CCN3CCOCC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 | {
"ESOL (logS)": -6.085502400000003,
"LogP": 3.430180000000002,
"Molecular Weight": 494.59500000000025,
"QED": 0.550083557844088
} | C30H30N4O3 | ['[4*]CC#Cc1cc2c(cc1[16*])C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[4*]CC#Cc1cc2c(cc1[16*])C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCOCC1', '[4*]CC#Cc1cc2c(cc1[16*])C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O', ['5', '16']]] |
COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1 | {
"ESOL (logS)": -11.186882800000003,
"LogP": 5.131000000000005,
"Molecular Weight": 428.4440000000001,
"QED": 0.2836784744089089
} | C25H20N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[14*]c1cnc([14*])o1', '[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1c... |
Cc1ccc(C(C)C(=O)N2CCC(C(=O)c3cccnc3)CC2)cc1 | {
"ESOL (logS)": -6.965359600000002,
"LogP": 3.615020000000003,
"Molecular Weight": 336.43500000000006,
"QED": 0.8014663326966728
} | C21H24N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(C)c1OCC(C)NC(=O)c1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -5.452650800000001,
"LogP": 0.9121399999999997,
"Molecular Weight": 290.32300000000004,
"QED": 0.761745482248952
} | C14H18N4O3 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']]] |
O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F | {
"ESOL (logS)": -9.404595400000002,
"LogP": 4.452900000000001,
"Molecular Weight": 469.8820000000001,
"QED": 0.4313552722261729
} | C17H10ClF2N5O3S2 | ['[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', '[5*]N[5*]', '[14*]c1ncns1', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[16*]c1cn[nH]c1'] | [['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[16*]c1ccc(F)cc1[16*]', '[16*]c1cn[nH]c1', ['16', '16']]] |
COc1ccc(C)cc1C(=O)CSc1ncnc2c1cnn2C | {
"ESOL (logS)": -6.786913,
"LogP": 2.6553200000000006,
"Molecular Weight": 328.39700000000005,
"QED": 0.4073108273488565
} | C16H16N4O2S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncnc2c1cnn2C'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncnc2c1cnn2C', ['11', '14']]] |
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccncc1 | {
"ESOL (logS)": -8.012846000000001,
"LogP": 4.198900000000003,
"Molecular Weight": 337.345,
"QED": 0.8893124460565769
} | C17H18F3N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C(F)(F)F',... |
CCOCC1COCCC12CCN(C(=O)c1cscn1)CC2 | {
"ESOL (logS)": -6.0178202,
"LogP": 2.4385000000000003,
"Molecular Weight": 324.446,
"QED": 0.853466110062791
} | C16H24N2O3S | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCOCC2[15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['8', '15']]] |
CC(C)(Oc1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 | {
"ESOL (logS)": -5.701818600000001,
"LogP": 2.968400000000001,
"Molecular Weight": 328.3430000000001,
"QED": 0.9422283342440634
} | C18H17FN2O3 | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
Cc1cccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)c1 | {
"ESOL (logS)": -6.473415400000001,
"LogP": 3.004620000000002,
"Molecular Weight": 340.40400000000005,
"QED": 0.6848103339181308
} | C18H16N2O3S | ['[16*]c1cccc(C)c1', '[3*]OC(=S)N[5*]', '[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]OC(=S)N[5*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC(=S)N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
COc1ccc(C)cc1NC(=O)COC(=O)c1ccccn1 | {
"ESOL (logS)": -6.3882424,
"LogP": 2.19412,
"Molecular Weight": 300.31399999999996,
"QED": 0.8564659446317194
} | C16H16N2O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CNc1nc2c(N)ncnc2n1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 | {
"ESOL (logS)": -6.2022122,
"LogP": -0.6751000000000009,
"Molecular Weight": 440.2460000000001,
"QED": 0.2936028240249315
} | C11H18N6O9P2 | ['[5*]NC', '[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[3*]OP(=O)(O)O', '[4*]C[8*]', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['3', '15']], ['[5*]NC', '[9*]n1c([14*])nc2c(N)ncnc21', ['5', '14']], ['[4*]C[8*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O... |
CCCCCOc1ccc2c(c1)C(=C(Br)Br)OC2=O | {
"ESOL (logS)": -8.810837200000002,
"LogP": 4.841900000000003,
"Molecular Weight": 390.071,
"QED": 0.5333456802437754
} | C14H14Br2O3 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(=C(Br)Br)OC2=O'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(=C(Br)Br)OC2=O', ['3', '16']]] |
CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]32)C[C@@H]1O | {
"ESOL (logS)": -4.560852600000002,
"LogP": 3.5840000000000036,
"Molecular Weight": 320.47300000000007,
"QED": 0.8030094998078915
} | C20H32O3 | ['[3*]OC', '[15*][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]32)C[C@@H]1O'] | [['[3*]OC', '[15*][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]32)C[C@@H]1O', ['3', '15']]] |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1 | {
"ESOL (logS)": -6.215057200000002,
"LogP": 4.039400000000002,
"Molecular Weight": 302.2960000000001,
"QED": 0.885038603656746
} | C14H17F3N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(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*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
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