smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(N(C)C(=O)c2cc(-c3cccnc3)on2)cc1 | {
"ESOL (logS)": -5.707241800000001,
"LogP": 3.321620000000001,
"Molecular Weight": 293.326,
"QED": 0.7429508221900616
} | C17H15N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(CCc1nc(-c2cccnc2)no1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.212082800000001,
"LogP": 2.6491000000000007,
"Molecular Weight": 334.3790000000001,
"QED": 0.7333021417475892
} | C19H18N4O2 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(N)=O | {
"ESOL (logS)": -5.483589800000001,
"LogP": 0.5017000000000001,
"Molecular Weight": 326.374,
"QED": 0.7930526482647312
} | C14H18N2O5S | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COc1cc(C2CC(c3c(O)ccc4ccccc34)=NN2c2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -10.370008200000004,
"LogP": 5.926900000000006,
"Molecular Weight": 454.52600000000024,
"QED": 0.39140778600668796
} | C28H26N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[13*]C1CC(c2c(O)ccc3ccccc23)=NN1c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[13*]C1CC(c2c(O)ccc3ccccc23)=NN1c1ccccc1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['13', '16']]] |
Cc1nn(CC(=O)NCc2cccc(F)c2)c(=O)c2cccn12 | {
"ESOL (logS)": -5.1465336,
"LogP": 1.2599199999999997,
"Molecular Weight": 314.32000000000005,
"QED": 0.7881113789167106
} | C16H15FN4O2 | ['[9*]n1nc(C)n2cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2cccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCc1c(-c2ccncc2)c[nH]c1C(N)=O | {
"ESOL (logS)": -4.225527199999999,
"LogP": 1.7379999999999998,
"Molecular Weight": 215.25599999999997,
"QED": 0.8180873407838793
} | C12H13N3O | ['[8*]CC', '[14*]c1[nH]cc([16*])c1[16*]', '[16*]c1ccncc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1[nH]cc([16*])c1[16*]', ['6', '14']], ['[8*]CC', '[14*]c1[nH]cc([16*])c1[16*]', ['8', '16']], ['[14*]c1[nH]cc([16*])c1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
CC1CC1c1ccc(CN(C(=O)C2CCCN(C(N)=O)C2)C2CC2)o1 | {
"ESOL (logS)": -7.1091076000000015,
"LogP": 2.684700000000001,
"Molecular Weight": 345.44300000000015,
"QED": 0.8908119791049905
} | C19H27N3O3 | ['[15*]C1CC1C', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(N)=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*]... |
O=C(COC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.607846200000002,
"LogP": 3.397000000000002,
"Molecular Weight": 364.15100000000007,
"QED": 0.35130846909355595
} | C15H10BrNO5 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Br', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
Cn1c2c(ccc1=O)CCN(C(=O)c1ccsc1)CC2 | {
"ESOL (logS)": -3.1672204000000006,
"LogP": 1.6878,
"Molecular Weight": 288.37200000000007,
"QED": 0.8011329650947538
} | C15H16N2O2S | ['[5*]N1CCc2ccc(=O)n(C)c2CC1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc(=O)n(C)c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CCC(NC(=O)c1ccc(=O)[nH]c1)c1ccc(C)cc1 | {
"ESOL (logS)": -5.827643,
"LogP": 2.564420000000001,
"Molecular Weight": 270.332,
"QED": 0.8965557059479301
} | C16H18N2O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccc(-c2nnco2)cc1NC(=O)N1CC[C@@H]2CCCC[C@H]21 | {
"ESOL (logS)": -5.433774600000003,
"LogP": 3.841420000000003,
"Molecular Weight": 326.40000000000015,
"QED": 0.9098848370874563
} | C18H22N4O2 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1nnco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H]2CCCC[C@H]21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]2CCCC[C@H]21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1nnco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCCc1nc(CN2c3ccccc3CC2C)no1 | {
"ESOL (logS)": -6.004668400000002,
"LogP": 2.973300000000002,
"Molecular Weight": 257.33700000000005,
"QED": 0.844134665920331
} | C15H19N3O | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1c2ccccc2CC1C'] | [['[4*]C[8*]', '[5*]N1c2ccccc2CC1C', ['4', '5']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COC(=O)c1ccc(COc2ccc(F)cc2C(C)=O)cc1F | {
"ESOL (logS)": -7.487594200000001,
"LogP": 3.533000000000002,
"Molecular Weight": 320.29100000000005,
"QED": 0.624521498906411
} | C17H14F2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCc1ccc(S(=O)(=O)Nc2ccccc2O)cc1 | {
"ESOL (logS)": -5.925441000000001,
"LogP": 2.7554000000000007,
"Molecular Weight": 277.345,
"QED": 0.8444315765178629
} | C14H15NO3S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCCCn1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O | {
"ESOL (logS)": -8.7443834,
"LogP": 3.104520000000001,
"Molecular Weight": 370.40900000000016,
"QED": 0.6312047677979924
} | C19H22N4O4 | ['[8*]CCCC', '[9*]n1nc(C)c2cccc([16*])c2c1=O', '[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[9*]n1nc(C)c2cccc([16*])c2c1=O', ['3', '16']], ['[8*]CCCC', '[9*]n1nc(C)c2cccc([16*])c2c1=O', ['8', '9']]] |
COCc1ncc(C(=O)Nc2ccccc2F)c(N)n1 | {
"ESOL (logS)": -5.0567382,
"LogP": 1.5965999999999998,
"Molecular Weight": 276.271,
"QED": 0.8847395381092145
} | C13H13FN4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccccc3)cccc2c1=O | {
"ESOL (logS)": -7.786408600000002,
"LogP": 4.698420000000004,
"Molecular Weight": 369.42,
"QED": 0.5672430871310304
} | C24H19NO3 | ['[14*]c1oc2c([16*])cccc2c(=O)c1C', '[16*]c1ccccc1', '[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', '[14*]c1oc2c([16*])cccc2c(=O)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1oc2c([16*])cccc2c(=O)c1C', '[16*]c1ccccc1', ['14', '16']]] |
O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)cc2)n1O | {
"ESOL (logS)": -4.771360400000001,
"LogP": 3.7167000000000012,
"Molecular Weight": 351.587,
"QED": 0.679921389207952
} | C14H8BrClN2O2 | ['[14*]c1nc2ccc(Br)cc2c(=O)n1O', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nc2ccc(Br)cc2c(=O)n1O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1ccc(CN(C)C(=O)CCc2nc(C)no2)cc1F | {
"ESOL (logS)": -7.1890746,
"LogP": 2.1169200000000004,
"Molecular Weight": 307.325,
"QED": 0.8173893819868538
} | C15H18FN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
C[C@H](Nc1ncnc(N)c1-c1nccs1)c1nn2cccc2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -7.404101400000003,
"LogP": 3.1540000000000017,
"Molecular Weight": 430.4970000000002,
"QED": 0.43988547359386104
} | C21H18N8OS | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc(N)c1[16*]', '[14*]c1nccs1', '[9*]n1c([14*])nn2cccc2c1=O', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1[16*]', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nn2cccc2c1=O', ['8', '14']], ['[9*]n1c([14*])nn2cccc2c1=O', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nccs1', '[14*]c1ncnc(N)c1[16*]', ['14', '16']]] |
C[C@H]1c2c(F)cccc2N(Cc2ccccc2)C[C@@H](C)N1C(=O)NC1COC1 | {
"ESOL (logS)": -6.508149400000002,
"LogP": 3.7058000000000026,
"Molecular Weight": 383.46700000000016,
"QED": 0.8789571448319068
} | C22H26FN3O2 | ['[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2c(F)cccc21', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1COC1'] | [['[1*]C([1*])=O', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2c(F)cccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)N([5*])[C@@H](C)c2c(F)cccc21', ['4', '5']], ['[5*]N[5*]', '[15*]C1COC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(NCC(=O)NCc2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.6308236,
"LogP": 2.9259200000000014,
"Molecular Weight": 296.37,
"QED": 0.8058286344201613
} | C18H20N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCc1nn2c(c1-c1ccc(Cl)cc1)NC(=O)[C@@H]2CC(=O)Nc1cc(Cl)ccc1OC | {
"ESOL (logS)": -9.784301600000003,
"LogP": 4.949900000000004,
"Molecular Weight": 459.3330000000002,
"QED": 0.5464731690670455
} | C22H20Cl2N4O3 | ['[8*]CC', '[1*]C(=O)C[C@H]1C(=O)Nc2c([16*])c([14*])nn21', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[C@H]1C(=O)Nc2c([16*])c([14*])nn21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]CC', '[1*]C(=O)C[C@H]1C(=O)Nc2c([16*])c([14*])nn21', ['8', '14']], ['[1*]C(=O)C[C@H]1C(=O)Nc2c([16*])c([14*])nn21', '[16*]c1ccc(Cl)cc... |
Cc1ccc(C(=O)C(C)Sc2nc(N)cc(N)n2)cc1C | {
"ESOL (logS)": -5.7983428,
"LogP": 2.62134,
"Molecular Weight": 302.403,
"QED": 0.5119279966385372
} | C15H18N4OS | ['[16*]c1ccc(C)c(C)c1', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
Cc1nnc(COc2ccc(-c3nnc(C)o3)cc2)o1 | {
"ESOL (logS)": -5.484764,
"LogP": 2.3154399999999997,
"Molecular Weight": 272.264,
"QED": 0.7196717136257841
} | C13H12N4O3 | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc(C)o1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[14*]c1nnc(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O | {
"ESOL (logS)": -13.702452800000009,
"LogP": 7.785800000000011,
"Molecular Weight": 683.7740000000003,
"QED": 0.2566582939734249
} | C37H47F6NO4 | ['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*]C[C@H]([8*])C', '[10*]N1C(=O)[C@](C)(O)C[C@@H]1[13*]', '[8*]CC[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*]CC[8*]', '[10*]N1C(=O)[C@](C)(O)C[C@@H]1[13*]', ['8', '10']], ['[8*]C[C@H]([8*])C', '[10*]N1C(=O)[C@](C)(O)C[C@@H]1[13*]', ['8', '13']], ['[8*]C[C@H]([8*])C', '[7*]=C1CCC[C@]... |
O=C(NCCCO)C1(c2cccc(Cl)c2)CCOCC1 | {
"ESOL (logS)": -6.244932400000001,
"LogP": 1.8867999999999996,
"Molecular Weight": 297.7820000000001,
"QED": 0.8160885586123824
} | C15H20ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CC(C)(C)OC(=O)N1CCOCC1 | {
"ESOL (logS)": -1.5927127999999997,
"LogP": 1.2537,
"Molecular Weight": 187.23899999999995,
"QED": 0.5726525909627632
} | C9H17NO3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
CCCCCCOc1ccc(NC(=O)C2CCCNC2)cc1 | {
"ESOL (logS)": -9.5752848,
"LogP": 3.583800000000002,
"Molecular Weight": 304.43399999999997,
"QED": 0.721718925854262
} | C18H28N2O2 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCNC1', ['6', '15']]] |
Cc1ccc(-n2nnc(C(=O)Nc3ccc4c(c3)COC4)c2C)cc1 | {
"ESOL (logS)": -5.732133000000002,
"LogP": 3.166640000000002,
"Molecular Weight": 334.37900000000013,
"QED": 0.7986477581084219
} | C19H18N4O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -8.038775000000001,
"LogP": 3.152700000000001,
"Molecular Weight": 349.77,
"QED": 0.8108215120532638
} | C17H16ClNO5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[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*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc... |
CNc1cncc(-c2cccc(C(=O)N3CCOCC3)c2)n1 | {
"ESOL (logS)": -4.5580962,
"LogP": 1.6577,
"Molecular Weight": 298.346,
"QED": 0.9331268683933479
} | C16H18N4O2 | ['[5*]NC', '[14*]c1cncc([14*])n1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]NC', '[14*]c1cncc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cncc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(O)CCNC(=O)c1cccc(C(=O)NCCC(=O)O)n1 | {
"ESOL (logS)": -6.7626016,
"LogP": -0.5093999999999992,
"Molecular Weight": 309.278,
"QED": 0.5055709795029618
} | C13H15N3O6 | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O | {
"ESOL (logS)": -6.103248,
"LogP": 0.5042999999999994,
"Molecular Weight": 317.3450000000001,
"QED": 0.6756103008467281
} | C16H19N3O4 | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCCCCCCNC(=O)CCCc1c[nH]c(N)n1 | {
"ESOL (logS)": -11.0810982,
"LogP": 2.7912999999999997,
"Molecular Weight": 280.416,
"QED": 0.5449124050825809
} | C15H28N4O | ['[4*]CCCCCCCC', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1c[nH]c(N)n1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1c[nH]c(N)n1', ['8', '14']]] |
COc1ccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)cc1OC | {
"ESOL (logS)": -11.150806000000005,
"LogP": 5.939600000000007,
"Molecular Weight": 406.59000000000015,
"QED": 0.4184162261024429
} | C27H36NO2+ | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*][N+]([5*])(C)C', '[4*]CC1=CC[C@H]2C[C@@H]1C2(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC1=CC[C@H]2C[C@@H]1C2(C)C', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16... |
COc1cccc(NC(=O)C(C)C2Sc3ccccc3NC2=O)c1 | {
"ESOL (logS)": -6.658168000000002,
"LogP": 3.3828000000000014,
"Molecular Weight": 342.4200000000001,
"QED": 0.8937283513703198
} | C18H18N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[13*]C1Sc2ccccc2NC1=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[13*]C1Sc2ccccc2NC1=O', ['8', '13']]] |
Cl.N=C(N)N/N=C\c1cnn(C(=N)N)c1 | {
"ESOL (logS)": -1.3740777999999996,
"LogP": -1.1365600000000007,
"Molecular Weight": 230.66300000000004,
"QED": 0.248711995028674
} | C6H11ClN8 | ['Cl', 'N=C(N)N/N=C\\c1cnn(C(=N)N)c1'] | [] |
CCN(CC)c1nc(Nc2ccc(F)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 | {
"ESOL (logS)": -10.0250838,
"LogP": 4.472500000000003,
"Molecular Weight": 427.324,
"QED": 0.6582312133553446
} | C16H16F7N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14'... |
CS(=O)(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 | {
"ESOL (logS)": -4.684273400000004,
"LogP": -0.25119999999999787,
"Molecular Weight": 446.5370000000003,
"QED": 0.6705369056423184
} | C19H26N8O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC[C@H]([15*])C1', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1CCOCC1'] | [['[5*]N1CC[C@H]([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCOCC1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', ['14', '16']]] |
COc1ccccc1C(C#N)N(C)C(=O)COc1ccccc1 | {
"ESOL (logS)": -7.702475,
"LogP": 2.7972800000000007,
"Molecular Weight": 310.35299999999995,
"QED": 0.8228203205248777
} | C18H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C#N', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)CSc2nc(=O)[nH]c3c2CCC3)c1 | {
"ESOL (logS)": -6.088366200000001,
"LogP": 2.6062400000000006,
"Molecular Weight": 329.4250000000002,
"QED": 0.6677556186961918
} | C17H19N3O2S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(=O)[nH]c2c1CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(=O)[nH]c2c1CCC2', ['11', '14']]] |
CCc1nnc(NC(=O)C2CCC(Cn3cnnn3)CC2)s1 | {
"ESOL (logS)": -5.903965000000001,
"LogP": 1.5321,
"Molecular Weight": 321.4100000000001,
"QED": 0.8964698786916482
} | C13H19N7OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
O=C(OCc1ccc(Cl)cc1)c1cn(Cc2ccc(Cl)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"ESOL (logS)": -10.483865400000004,
"LogP": 5.262300000000005,
"Molecular Weight": 540.4220000000003,
"QED": 0.33830459179330963
} | C28H24Cl2FN3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCNCC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[... |
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cc(-c2ccccc2)on1 | {
"ESOL (logS)": -4.800829,
"LogP": 0.7882,
"Molecular Weight": 370.36500000000007,
"QED": 0.612949840275889
} | C18H18N4O5 | ['[9*]n1cc([16*])c(N)nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[8*]CO', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[8*]CO', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc([16*])c(N)nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']], ['[14*]c1cc([14*])on1', '[9*]n1cc([16*])c(N)nc1=O', ['14', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1 | {
"ESOL (logS)": -6.940772400000002,
"LogP": 3.7703200000000026,
"Molecular Weight": 327.334,
"QED": 0.7927535776134845
} | C18H15F2N3O | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Nc1ncnc(N2CCCCC2)c1Br | {
"ESOL (logS)": -2.985545,
"LogP": 1.8115999999999999,
"Molecular Weight": 257.135,
"QED": 0.8331635024277815
} | C9H13BrN4 | ['[14*]c1ncnc(N)c1Br', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1ncnc(N)c1Br', ['5', '14']]] |
O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccco1 | {
"ESOL (logS)": -5.598128000000001,
"LogP": 2.0625,
"Molecular Weight": 284.31500000000005,
"QED": 0.9344441919319034
} | C16H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['10', '16']]] |
COC(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C(=O)OC)=C1C(=O)OC | {
"ESOL (logS)": -11.115715400000004,
"LogP": 4.813700000000005,
"Molecular Weight": 568.5620000000002,
"QED": 0.22963658946600735
} | C33H29O7P | ['[3*]OC', '[1*]C(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C([1*])=O)=C1C([1*])=O', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C([1*])=O)=C1C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C([1*])=O)=C1C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C([1*])=O)=C1C([1*])=O', '[3*]OC', ['1', '3... |
CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -6.5264048,
"LogP": 2.3903000000000008,
"Molecular Weight": 313.30899999999997,
"QED": 0.652873253048082
} | C17H15NO5 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
CCN(CC)C(=S)SCc1cc([N+](=O)[O-])ccc1OC | {
"ESOL (logS)": -8.081357400000002,
"LogP": 3.463300000000002,
"Molecular Weight": 314.4320000000001,
"QED": 0.4551652860902178
} | C13H18N2O3S2 | ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C(=S)S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['8', '16']]] |
CCC[n+]1ccc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CCC)c5ccccc45)cc3)cc2)cc1 | {
"ESOL (logS)": -13.698055400000005,
"LogP": 6.897700000000007,
"Molecular Weight": 502.6620000000002,
"QED": 0.21550720581999375
} | C33H34N4O+2 | ['[16*]c1cc[n+](CCC)cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc[n+](CCC)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc[n+](CCC)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1cc[n+](CCC)cc1', '[16*]c1ccc([16*])cc1', ['16',... |
Cc1ccccc1Cn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c21 | {
"ESOL (logS)": -7.261398000000003,
"LogP": 3.9074200000000037,
"Molecular Weight": 386.40700000000015,
"QED": 0.46958590304354525
} | C23H18N2O4 | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2oc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1ccc(-c2nn3c(NC4CCCC4)ccnc3c2-c2ccnc(NC3CCCC3)n2)cc1 | {
"ESOL (logS)": -10.781143600000004,
"LogP": 5.570900000000004,
"Molecular Weight": 469.59300000000025,
"QED": 0.3656179791641841
} | C27H31N7O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nn2c([14*])ccnc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '1... |
O=c1cc(CSc2nccn2Cc2ccccc2)nc2ccccn12 | {
"ESOL (logS)": -7.3401802000000025,
"LogP": 3.231600000000002,
"Molecular Weight": 348.4310000000001,
"QED": 0.5197191101083889
} | C19H16N4OS | ['[14*]c1cc(=O)n2ccccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
O=C(CCc1cccnc1)NCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.550577200000001,
"LogP": 3.637400000000002,
"Molecular Weight": 309.196,
"QED": 0.9160181305868704
} | C15H14Cl2N2O | ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
O=C(NC1CC1)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -3.9009702,
"LogP": 1.8197,
"Molecular Weight": 263.31600000000003,
"QED": 0.8831393905085473
} | C14H18FN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
Clc1cccc(-c2nncn2Cc2cccc3ccccc23)c1Cl | {
"ESOL (logS)": -7.4939300000000015,
"LogP": 5.453400000000003,
"Molecular Weight": 354.24,
"QED": 0.48954608903341845
} | C19H13Cl2N3 | ['[16*]c1cccc(Cl)c1Cl', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1cccc(Cl)c1Cl', ['14', '16']]] |
Cc1ccc2nc(C)cc(C(=O)N(C)CCO)c2c1 | {
"ESOL (logS)": -4.6046324,
"LogP": 1.9159399999999998,
"Molecular Weight": 258.32099999999997,
"QED": 0.9146989916769356
} | C15H18N2O2 | ['[16*]c1cc(C)nc2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccc(C)cc12', ['6', '16']]] |
C[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1 | {
"ESOL (logS)": -17.217261800000003,
"LogP": 5.709500000000006,
"Molecular Weight": 517.464,
"QED": 0.2517160969048928
} | C26H33BrN2O4 | ['[4*][C@H](C)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[14*]c1cc(Br)no1'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[14*]c1cc(Br)... |
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.086865800000004,
"LogP": 5.938620000000005,
"Molecular Weight": 463.79600000000016,
"QED": 0.5208402471010894
} | C22H21Cl3N4O | ['[9*]n1nc([14*])c(C)c1[14*]', '[6*]C(=O)NN1CCCCC1', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)NN1CCCCC1', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)c1ccc2c(c1)CCCN2C(=O)CN(C)S(C)(=O)=O | {
"ESOL (logS)": -5.8613432,
"LogP": 1.9806000000000001,
"Molecular Weight": 324.44599999999997,
"QED": 0.8507849117101252
} | C16H24N2O3S | ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
CCN(Cc1ccccn1)C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -7.158065600000001,
"LogP": 2.847520000000001,
"Molecular Weight": 347.44000000000005,
"QED": 0.9018247266673369
} | C17H21N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1 | {
"ESOL (logS)": -12.212928200000004,
"LogP": 4.845400000000003,
"Molecular Weight": 503.60100000000017,
"QED": 0.2539912056651413
} | C27H21NO5S2 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]C[C@H]([8*])C(=O)O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', ['7', '7']], ['[8*]C[C@H]([8*])C(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[8*]C[C@H]([8*])C(=O)O', '[16*]... |
O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccc(F)cc1)C2 | {
"ESOL (logS)": -10.268751400000003,
"LogP": 4.483800000000004,
"Molecular Weight": 465.4770000000001,
"QED": 0.534081194511171
} | C26H24FNO6 | ['[4*]CC(=O)O', '[3*]O[3*]', '[15*][C@@]1(O)CCc2c([16*])cccc2C1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@]1(O)CCc2c([16*])cccc2C1', ['3', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c... |
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1 | {
"ESOL (logS)": -8.789855200000002,
"LogP": 1.8400199999999998,
"Molecular Weight": 397.52300000000025,
"QED": 0.6308172089357806
} | C22H31N5O2 | ['[9*]n1c(C)cnc([14*])c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H](N)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)cnc([14*])c1=O', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cnc([14*])c1=O', ['8', '9']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H](N)CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]... |
Cc1ccc(-c2nc3ccccc3c3c2c(-c2ccccc2)c(-c2ccccc2)n2c(=S)[nH]nc32)cc1 | {
"ESOL (logS)": -10.090369900000002,
"LogP": 8.402710000000004,
"Molecular Weight": 494.62300000000016,
"QED": 0.198100759875471
} | C32H22N4S | ['[16*]c1ccc(C)cc1', '[14*]c1nc2ccccc2c2c1c([16*])c([14*])n1c(=S)[nH]nc21', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1nc2ccccc2c2c1c([16*])c([14*])n1c(=S)[nH]nc21', '[16*]c1ccc(C)cc1', ['14', '16']], ['[14*]c1nc2ccccc2c2c1c([16*])c([14*])n1c(=S)[nH]nc21', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc2ccccc2c2c1c([16*])c([14*])n1c(=S)[nH]nc21', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)cc(Br)c1O | {
"ESOL (logS)": -9.435667000000002,
"LogP": 4.182300000000003,
"Molecular Weight": 502.39000000000016,
"QED": 0.5467143861307661
} | C22H20BrN3O4S | ['[3*]OC', '[16*]c1cc([16*])c(O)c(Br)c1', '[11*]SC1=C(C#N)C([15*])CC(=O)N1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]SC1=C(C#N)C([15*])CC(=O)N1', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]SC1=C(C#N)C([15*])CC(=O)N1', '[16*]c1cc([16*])c(O)c(Br)c1', ['15', '16']]] |
Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCCCC2)C1 | {
"ESOL (logS)": -10.945535400000006,
"LogP": 5.537000000000005,
"Molecular Weight": 467.6170000000004,
"QED": 0.3866309347078575
} | C29H33N5O | ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*][C@H]1C[C@@H]([15*])C1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1C[C@@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@H]1C[C@@H]([15*])C1', ['14', '15']], [... |
Cc1ccc(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)cc1 | {
"ESOL (logS)": -8.482689000000002,
"LogP": 4.863820000000003,
"Molecular Weight": 366.85200000000003,
"QED": 0.676001499652293
} | C20H19ClN4O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1cncc(Cl)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cncc(Cl)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC1(C)CN(C(=O)Nc2cccc(F)c2F)CCO1 | {
"ESOL (logS)": -3.7004548,
"LogP": 2.607500000000001,
"Molecular Weight": 270.27899999999994,
"QED": 0.8519084930439635
} | C13H16F2N2O2 | ['[5*]N1CCOC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']]] |
COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3 | {
"ESOL (logS)": -2.957014,
"LogP": 1.3829,
"Molecular Weight": 317.3850000000001,
"QED": 0.8188518591214141
} | C18H23NO4 | ['[3*]OC', '[16*]c1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3'] | [['[3*]OC', '[16*]c1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3', ['3', '16']]] |
COc1cc(C)c(C)cc1C(=O)c1csc(C)n1 | {
"ESOL (logS)": -5.500360000000001,
"LogP": 3.3079600000000022,
"Molecular Weight": 261.34599999999995,
"QED": 0.7956743697858465
} | C14H15NO2S | ['[3*]OC', '[16*]c1cc(C)c(C)cc1[16*]', '[6*]C([6*])=O', '[14*]c1csc(C)n1'] | [['[3*]OC', '[16*]c1cc(C)c(C)cc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc(C)c(C)cc1[16*]', ['6', '16']]] |
Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCCC3)CC2)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -12.540716600000007,
"LogP": 6.756200000000006,
"Molecular Weight": 611.6630000000004,
"QED": 0.23304474814553647
} | C32H34F5N7 | ['[14*]c1ncnc(N)c1[16*]', '[5*]N1CCC([15*])CC1', '[9*]n1cc([14*])nc1[14*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[4*]CC[8*]', '[5*]N1CCCCC1', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1[16*]', ['5', '14']], ['[4*]CC[8*]', '[9*]n1cc([14*])nc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[9*]n1cc([14*])nc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[9*]n1cc([14*])nc1[14*]', '[16*... |
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[nH]c2=O)N1 | {
"ESOL (logS)": -5.5971958,
"LogP": 1.6852999999999996,
"Molecular Weight": 386.3640000000001,
"QED": 0.4633232127799742
} | C18H18N4O6 | ['[1*]C(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)Nc2cc(=O)[nH]c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']]] |
CC(C)CCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12 | {
"ESOL (logS)": -9.283415800000004,
"LogP": 5.526700000000004,
"Molecular Weight": 407.35400000000004,
"QED": 0.6409266301620099
} | C19H19F6NO2 | ['[1*]C(=O)CCC(C)C', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1[16*]', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C(=O)CCC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1[16*]', ['5', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
CC(C)(C)[S+]([O-])N1Cc2cc(CO)ccc2[C@H]1CCO | {
"ESOL (logS)": -5.432530000000001,
"LogP": 1.8801999999999999,
"Molecular Weight": 297.4200000000001,
"QED": 0.8328301869861311
} | C15H23NO3S | ['[16*]c1ccc2c(c1)CN([S+]([O-])C(C)(C)C)[C@@H]2CCO', '[8*]CO'] | [['[8*]CO', '[16*]c1ccc2c(c1)CN([S+]([O-])C(C)(C)C)[C@@H]2CCO', ['8', '16']]] |
CO[C@H]1CC[C@@H]2OCCN(Cc3ccc(O)c(Cl)c3)[C@@H]2C1 | {
"ESOL (logS)": -5.435972800000001,
"LogP": 2.813900000000001,
"Molecular Weight": 311.8090000000001,
"QED": 0.9318359921204207
} | C16H22ClNO3 | ['[3*]OC', '[5*]N1CCO[C@H]2CC[C@H]([15*])C[C@H]21', '[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1'] | [['[3*]OC', '[5*]N1CCO[C@H]2CC[C@H]([15*])C[C@H]21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCO[C@H]2CC[C@H]([15*])C[C@H]21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1', ['8', '16']]] |
Cc1nc(NCCCn2ccnc2)cc(-c2cncc(-c3ccc(F)cc3)c2)n1 | {
"ESOL (logS)": -9.708036600000003,
"LogP": 4.351820000000004,
"Molecular Weight": 388.4500000000001,
"QED": 0.4767846581596599
} | C22H21FN6 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cncc([16*])c1', ['14', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1C | {
"ESOL (logS)": -9.028175400000002,
"LogP": 4.829220000000004,
"Molecular Weight": 296.41400000000004,
"QED": 0.8132947960616398
} | C19H24N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1 | {
"ESOL (logS)": -9.602576800000001,
"LogP": 4.617300000000004,
"Molecular Weight": 333.8190000000001,
"QED": 0.7492699385217186
} | C17H20ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]CC=[7*]', '[7*]=C(... |
CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C | {
"ESOL (logS)": -7.651520800000003,
"LogP": 4.240380000000003,
"Molecular Weight": 415.4970000000002,
"QED": 0.6899090268262482
} | C24H25N5O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[14*]c1nc2cc([16*])ccc2n1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '14']], ['[5*]N([5*])C', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC | {
"ESOL (logS)": -11.336517600000004,
"LogP": 2.685900000000001,
"Molecular Weight": 483.6130000000004,
"QED": 0.5519025738538863
} | C26H37N5O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])... |
CC(C)OC(=O)c1cnn(-c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -5.3844814,
"LogP": 3.0909000000000013,
"Molecular Weight": 264.712,
"QED": 0.8004273364338759
} | C13H13ClN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
COc1cc(OC)c(C(=O)/C=C/c2cc[nH]c2)c(O)c1Br | {
"ESOL (logS)": -7.467083800000003,
"LogP": 3.396100000000003,
"Molecular Weight": 352.184,
"QED": 0.6391986394734892
} | C15H14BrNO4 | ['[3*]OC', '[16*]c1cc([16*])c(Br)c(O)c1[16*]', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc[nH]c1'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)c(O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)c(O)c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c(Br)c(O)c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc[nH]c1', ['7', '7']]] |
O=C(CP(=O)(O)O)OCc1ccccc1 | {
"ESOL (logS)": -4.4686922,
"LogP": 0.9075,
"Molecular Weight": 230.15599999999998,
"QED": 0.5928089517181916
} | C9H11O5P | ['[1*]C(=O)CP(=O)(O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CP(=O)(O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCC(C)N1CC(C(=O)NC2C3CCOC3C2(C)C)CC1=O | {
"ESOL (logS)": -6.5056998,
"LogP": 1.9531999999999998,
"Molecular Weight": 322.4490000000001,
"QED": 0.8415355265411958
} | C18H30N2O3 | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc(C)cc3)ccc12 | {
"ESOL (logS)": -4.9034876,
"LogP": 1.9135199999999999,
"Molecular Weight": 349.3500000000001,
"QED": 0.5248242421793
} | C18H15N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ccc2c(nnc3c([16*])cnn32)c1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ccc2c(nnc3c([16*])cnn32)c1=O', ['6', '16']], ['[9*]n1ccc2c(nnc3c([16*])cnn32)c1=O', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -7.254462400000001,
"LogP": 2.7346000000000013,
"Molecular Weight": 374.4620000000001,
"QED": 0.8731154619093707
} | C19H22N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1ccc(C)c(S(=O)(=O)N(C)Cc2ccn(C)n2)c1 | {
"ESOL (logS)": -5.5253436,
"LogP": 1.85764,
"Molecular Weight": 293.392,
"QED": 0.864310394121667
} | C14H19N3O2S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccn(C)n1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccn(C)n1', ['8', '14']]] |
CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 | {
"ESOL (logS)": -10.347145800000002,
"LogP": 3.9333000000000027,
"Molecular Weight": 393.4140000000001,
"QED": 0.25172058856757407
} | C23H20FNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=O)CC(=O)C=[7*]', '[7*]=Cc1cn([9*])c2ccccc12', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C(=O)CC(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(=O)CC(=O)C=[7*]', '[7*]=Cc1cn([9*])c2ccccc12', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cn([9*])c2ccccc12', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN(C)C(=O)CNC(=O)CN1CCc2ccccc21 | {
"ESOL (logS)": -4.31592,
"LogP": 0.2535000000000005,
"Molecular Weight": 261.325,
"QED": 0.8452781501195523
} | C14H19N3O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['4', '5']]] |
C[C@H](c1nc2ncccc2c(=O)n1C1=CC=C(O)C2OC12)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -11.590867200000003,
"LogP": 4.481400000000003,
"Molecular Weight": 591.5460000000004,
"QED": 0.2978064907678317
} | C30H24F3N5O5 | ['[4*][C@@H]([8*])C', '[14*]c1nc2ncccc2c(=O)n1C1=CC=C(O)C2OC12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc2ncccc2c(=O)n1C1=CC=C(O)C2OC12', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['... |
O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1 | {
"ESOL (logS)": -10.195632600000003,
"LogP": 6.058500000000004,
"Molecular Weight": 370.4480000000001,
"QED": 0.5736668334110243
} | C25H22O3 | ['[6*]C(=O)O', '[16*]c1cccc(C2=C(c3ccccc3[16*])CCC2)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C2=C(c3ccccc3[16*])CCC2)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cccc(C2=C(c3ccccc3[16*])CCC2)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C#N)c(N2CCOCC2)nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -4.7292366,
"LogP": 2.9044000000000016,
"Molecular Weight": 297.33299999999997,
"QED": 0.8549355875860234
} | C17H16FN3O | ['[14*]c1nc([14*])c(C#N)cc1C', '[5*]N1CCOCC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCOCC1', '[14*]c1nc([14*])c(C#N)cc1C', ['5', '14']], ['[14*]c1nc([14*])c(C#N)cc1C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1 | {
"ESOL (logS)": -16.9169872,
"LogP": 1.635520000000003,
"Molecular Weight": 718.8079999999998,
"QED": 0.07919926708221678
} | C37H46N6O9 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C(=O)O)C(=O)O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2cc(C)ccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O... |
COc1ccc(NC(=O)CN(C)C(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -7.454957,
"LogP": 1.7767999999999995,
"Molecular Weight": 395.41500000000013,
"QED": 0.7524340497578446
} | C21H21N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C([8*])C', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
COC(=O)[C@H](NC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)C | {
"ESOL (logS)": -10.638764200000008,
"LogP": 7.46280000000001,
"Molecular Weight": 569.8710000000003,
"QED": 0.27212297074202535
} | C36H59NO4 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C(=O)[C@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Cc1ccc(OCCNC(=O)CSc2nc(C)cc(C)n2)cc1 | {
"ESOL (logS)": -8.373105,
"LogP": 2.689160000000001,
"Molecular Weight": 331.44100000000003,
"QED": 0.47999802889607407
} | C17H21N3O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
COc1cccc(NC(=O)c2cc3cc(F)ccc3nc2C)c1 | {
"ESOL (logS)": -6.204262200000002,
"LogP": 3.943220000000003,
"Molecular Weight": 310.32800000000003,
"QED": 0.7968417448890415
} | C18H15FN2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc(F)ccc2nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cc(F)ccc2nc1C', ['6', '16']]] |
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