smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(N[C@H](CC1CCCC1)C1CC1)[C@H]1Cc2ccc(O)cc2CN1 | {
"ESOL (logS)": -6.995835200000001,
"LogP": 2.8816000000000006,
"Molecular Weight": 328.4560000000001,
"QED": 0.7787349927863938
} | C20H28N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C[8*]', '[15*]C1CCCC1', '[15*]C1CC1', '[13*][C@H]1Cc2ccc(O)cc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1Cc2ccc(O)cc2CN1', ['6', '13']], ['[4*][C@@H]([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*][C@@H]([8*])C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1cc(C)cc(NC(=O)NC(C)C2CCCO2)c1 | {
"ESOL (logS)": -5.3078258,
"LogP": 2.992440000000001,
"Molecular Weight": 262.35299999999995,
"QED": 0.8794665749736807
} | C15H22N2O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']]] |
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccnc(N(C)C)c1 | {
"ESOL (logS)": -5.319479599999999,
"LogP": 2.4752400000000003,
"Molecular Weight": 327.432,
"QED": 0.8689258241441944
} | C18H25N5O | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']]] |
COc1ccc(C(=O)N[C@@H](C)C/C(N)=N/O)cc1O | {
"ESOL (logS)": -5.016195,
"LogP": 0.6556,
"Molecular Weight": 267.28499999999997,
"QED": 0.27037115115935045
} | C12H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C/C(N)=N/O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*][C@@H](C)C/C(N)=N/O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
CCOC(=O)c1[nH]c(C)c(C(=O)N2CC(C)OC(C)C2)c1C | {
"ESOL (logS)": -4.9382568000000004,
"LogP": 2.05764,
"Molecular Weight": 308.3780000000001,
"QED": 0.8676335524594473
} | C16H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CC(C)(C)c1ncc(C(=O)Nc2ccncc2)c(N)n1 | {
"ESOL (logS)": -3.8024768,
"LogP": 2.0036,
"Molecular Weight": 271.324,
"QED": 0.8708936235089938
} | C14H17N5O | ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
CNC(=O)c1cccc(NCc2cnc(Nc3ccccn3)s2)c1 | {
"ESOL (logS)": -7.840070800000001,
"LogP": 3.253400000000002,
"Molecular Weight": 339.424,
"QED": 0.6423503599950235
} | C17H17N5OS | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1... |
O=C(c1cc2ncccn2n1)N1CCCC2(CCCO2)CC1 | {
"ESOL (logS)": -3.3121424,
"LogP": 1.9046,
"Molecular Weight": 300.362,
"QED": 0.8069031494963207
} | C16H20N4O2 | ['[1*]C([6*])=O', '[14*]c1cc2ncccn2n1', '[5*]N1CCCC2(CCCO2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCCO2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ncccn2n1', ['6', '14']]] |
CCCC(=O)Nc1cccc(NC(=O)c2cc(C(C)=O)c[nH]2)c1 | {
"ESOL (logS)": -7.8479794,
"LogP": 3.2082000000000006,
"Molecular Weight": 313.35699999999997,
"QED": 0.71510934419666
} | C17H19N3O3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[6*]C(C)=O'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
CCOCCS(=O)(=O)c1nnc(-c2cccs2)n1CC | {
"ESOL (logS)": -7.670725,
"LogP": 1.8367000000000002,
"Molecular Weight": 315.4200000000001,
"QED": 0.7288588229075341
} | C12H17N3O3S2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCS(=O)(=O)c1nnc([14*])n1[9*]', '[14*]c1cccs1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCS(=O)(=O)c1nnc([14*])n1[9*]', ['3', '4']], ['[8*]CC', '[4*]CCS(=O)(=O)c1nnc([14*])n1[9*]', ['8', '9']], ['[4*]CCS(=O)(=O)c1nnc([14*])n1[9*]', '[14*]c1cccs1', ['14', '14']]] |
C=C[C@H](O)C#CC#C/C=C/C(O)CCCCCCC | {
"ESOL (logS)": -8.8854884,
"LogP": 2.817700000000001,
"Molecular Weight": 260.37699999999995,
"QED": 0.40010200458804523
} | C17H24O2 | ['[7*]=CC#CC#C[C@@H](O)C=C', '[7*]=CC(O)CCCCCCC'] | [['[7*]=CC#CC#C[C@@H](O)C=C', '[7*]=CC(O)CCCCCCC', ['7', '7']]] |
Cc1nc(N)nc(N)c1CCCCc1ccc(N)cc1.O=S(=O)(O)O | {
"ESOL (logS)": -5.94843,
"LogP": 1.4442200000000003,
"Molecular Weight": 369.447,
"QED": 0.2959763375484214
} | C15H23N5O4S | ['[16*]c1c(C)nc(N)nc1N', '[8*]CCCC[8*]', '[16*]c1ccc(N)cc1', 'O=S(=O)(O)O'] | [['[8*]CCCC[8*]', '[16*]c1c(C)nc(N)nc1N', ['8', '16']], ['[8*]CCCC[8*]', '[16*]c1ccc(N)cc1', ['8', '16']]] |
O=C(O)CC(NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)c1ccccc1 | {
"ESOL (logS)": -12.666785200000003,
"LogP": 5.368200000000003,
"Molecular Weight": 555.6160000000002,
"QED": 0.16484246943636108
} | C29H25N5O5S | ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])CC(... |
COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OC3CCCCC3)C(C)C)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -15.465568800000003,
"LogP": 4.218200000000002,
"Molecular Weight": 699.6940000000004,
"QED": 0.1313724421864657
} | C34H42N3O11P | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1cn([9*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])C(C)C', '[3*]O[3*]', '[15*]C1CCCCC1', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])C(C)C', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[1*]C(=O)[C@@H](NP(=O)(O[3*])O[3*])C(C)C', '[16*]c1cccc2ccccc12', ['3', '16']], ['[1*]C... |
CC1(C)C(=O)N(c2ccccc2)c2ncccc21 | {
"ESOL (logS)": -3.839023000000001,
"LogP": 3.0375000000000014,
"Molecular Weight": 238.29000000000002,
"QED": 0.7646885925277233
} | C15H14N2O | ['CC1(C)C(=O)N(c2ccccc2)c2ncccc21'] | [] |
Nc1ccc(SCc2ccco2)c2cccnc12 | {
"ESOL (logS)": -5.651695000000001,
"LogP": 3.702300000000002,
"Molecular Weight": 256.33000000000004,
"QED": 0.5731302638703145
} | C14H12N2OS | ['[16*]c1ccc(N)c2ncccc12', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(N)c2ncccc12', ['11', '16']]] |
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](O)[C@@](C)(O)[C@H]21 | {
"ESOL (logS)": -2.0440315999999994,
"LogP": 1.4861,
"Molecular Weight": 268.35299999999995,
"QED": 0.6531658470681908
} | C15H24O4 | ['C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@@H](O)[C@@](C)(O)[C@H]21'] | [] |
Cc1ccc(CN(c2ncnc3c2cnn3C)C2CC2)o1 | {
"ESOL (logS)": -5.6939206,
"LogP": 2.43372,
"Molecular Weight": 283.3350000000001,
"QED": 0.7356842011456063
} | C15H17N5O | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[14*]c1ncnc2c1cnn2C', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COc1cc(C)ccc1NCC(=O)NC(C)(C#N)C(C)C | {
"ESOL (logS)": -7.2342498,
"LogP": 2.4700000000000006,
"Molecular Weight": 289.379,
"QED": 0.843389405498367
} | C16H23N3O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C#N)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
CCOc1ccc(NC(=O)Cc2ccc(C)nc2)c(C)c1 | {
"ESOL (logS)": -7.104380000000002,
"LogP": 3.278340000000002,
"Molecular Weight": 284.35900000000004,
"QED": 0.9163666697582441
} | C17H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1O | {
"ESOL (logS)": -8.206513600000003,
"LogP": 4.6231000000000035,
"Molecular Weight": 357.41300000000007,
"QED": 0.5453030228433023
} | C22H19N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cccc([16*])c1O', ['14', '16']]] |
COCc1cc(N2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)ncn1 | {
"ESOL (logS)": -5.224522400000002,
"LogP": -1.111899999999996,
"Molecular Weight": 350.48700000000014,
"QED": 0.6782141803630612
} | C18H32N5O2+ | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[8*]CO', '[4*]C[8*]', '[5*]N1CCC[NH+](C)CC1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC[NH+](C)CC1', ['4', '5']], ['[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[8*]CO', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C... |
COc1cccc(S(=O)(=O)Cc2nc(C)no2)c1 | {
"ESOL (logS)": -4.924550399999999,
"LogP": 1.36052,
"Molecular Weight": 268.2939999999999,
"QED": 0.8322766303927557
} | C11H12N2O4S | ['[3*]OC', '[8*]CS(=O)(=O)c1cccc([16*])c1', '[14*]c1nc(C)no1'] | [['[3*]OC', '[8*]CS(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[8*]CS(=O)(=O)c1cccc([16*])c1', '[14*]c1nc(C)no1', ['8', '14']]] |
C=CCOc1cccc(NC(=O)N(C)CC2CC2)c1 | {
"ESOL (logS)": -7.664902400000001,
"LogP": 3.1251000000000015,
"Molecular Weight": 260.33699999999993,
"QED": 0.7983651739664296
} | C15H20N2O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC1CCN(c2cc3c(cc2N)n(C)c(=O)n3C)CC1 | {
"ESOL (logS)": -2.9532466,
"LogP": 1.6954999999999998,
"Molecular Weight": 274.36800000000005,
"QED": 0.8052250136406258
} | C15H22N4O | ['[5*]N1CCC(C)CC1', '[16*]c1cc2c(cc1N)n(C)c(=O)n2C'] | [['[5*]N1CCC(C)CC1', '[16*]c1cc2c(cc1N)n(C)c(=O)n2C', ['5', '16']]] |
O=C(CCc1cnnn1-c1cccc(Cl)c1)c1ccccc1 | {
"ESOL (logS)": -7.562792400000002,
"LogP": 3.736200000000003,
"Molecular Weight": 311.77200000000005,
"QED": 0.674417236977783
} | C17H14ClN3O | ['[6*]C(=O)CC[8*]', '[9*]n1nncc1[14*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccccc1'] | [['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[9*]n1nncc1[14*]', ['8', '14']], ['[9*]n1nncc1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC(=O)Nc1cccc(C(=O)NCc2c[nH]nc2C)c1 | {
"ESOL (logS)": -5.1044172,
"LogP": 1.6065199999999997,
"Molecular Weight": 272.308,
"QED": 0.7898127219532645
} | C14H16N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]nc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
O=C(O)CC1CCc2cc(NC(=O)CCC3CCNCC3)ccc2C1=O | {
"ESOL (logS)": -7.6938766,
"LogP": 2.6247000000000007,
"Molecular Weight": 358.4380000000001,
"QED": 0.7264674826572801
} | C20H26N2O4 | ['[8*]CC(=O)O', '[15*]C1CCc2cc([16*])ccc2C1=O', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCNCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2cc([16*])ccc2C1=O', ['5', '16']], ['[8*]CC(=O)O', '[15*]C1CCc2cc([16*])ccc2C1=O', ['8', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
COCCc1cc(N)n(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -5.4776294000000005,
"LogP": 2.2968,
"Molecular Weight": 251.71700000000004,
"QED": 0.90724171667265
} | C12H14ClN3O | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nc([14*])cc1N', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1nc([14*])cc1N', ['8', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1ccccc1Cl', ['9', '16']]] |
CCN(C(=O)Nc1cccc(SC)c1)C1COCC1O | {
"ESOL (logS)": -5.5154904,
"LogP": 2.022,
"Molecular Weight": 296.392,
"QED": 0.834583784277661
} | C14H20N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC', '[15*]C1COCC1O'] | [['[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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1COCC1O', ['5', '15']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C | {
"ESOL (logS)": -12.457876200000007,
"LogP": 8.238100000000008,
"Molecular Weight": 545.7860000000003,
"QED": 0.3952088216997842
} | C31H47NO5S | ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[3*]OS(=O)(=O)N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N[5*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*... |
CCCCCCC(C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(O)cc1 | {
"ESOL (logS)": -19.076894600000003,
"LogP": 7.000100000000008,
"Molecular Weight": 415.61800000000005,
"QED": 0.12890534719718702
} | C26H41NO3 | ['[7*]=CCC(CCCCCC)/N=C\\c1ccc(O)cc1', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC', ['1', '3']], ['[7*]=CCC(CCCCCC)/N=C\\c1ccc(O)cc1', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']]] |
Cc1cccc(CN2CCN(c3nc4cccnc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.408489400000004,
"LogP": 3.8630200000000023,
"Molecular Weight": 488.51400000000024,
"QED": 0.5592903860869416
} | C24H27F3N6O2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2cccnc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2cccnc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cccnc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)C(=CNCCC(C)(C)C)C(=O)N2 | {
"ESOL (logS)": -16.2655716,
"LogP": 4.111900000000002,
"Molecular Weight": 698.883,
"QED": 0.16857623819435646
} | C36H50N4O8S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21', '[5*]NC=C1C(=O)Nc2ccc(S([12*])(=O)=O)cc21', '[4*]CCC(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21', ['3', '15']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', ... |
Cc1ccc(CN(C)C(=O)Nc2cccc(NC(=O)C(C)C)c2)s1 | {
"ESOL (logS)": -8.070301200000003,
"LogP": 4.314920000000003,
"Molecular Weight": 345.46800000000013,
"QED": 0.8478172421620227
} | C18H23N3O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8... |
Cc1[nH]ncc1C(=O)N(C)CCOCc1ccccc1 | {
"ESOL (logS)": -6.975042799999999,
"LogP": 2.00692,
"Molecular Weight": 273.33599999999996,
"QED": 0.8190119919975706
} | C15H19N3O2 | ['[16*]c1cn[nH]c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1c(=O)n(C[C@@H](O)COc2ccc(Br)cc2)c2ccccc21 | {
"ESOL (logS)": -8.215782,
"LogP": 3.0253000000000005,
"Molecular Weight": 391.2650000000001,
"QED": 0.7030342976700421
} | C18H19BrN2O3 | ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', '[4*]C[C@H](O)C[8*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]C[C@H](O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[4*]C[C@H](O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
CCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1 | {
"ESOL (logS)": -15.679242600000007,
"LogP": 7.5802000000000085,
"Molecular Weight": 654.7930000000002,
"QED": 0.22861064962579675
} | C37H46F4N4O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*][C@H]([8*])C(=O)O', '[15*]C1CCCCC1', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*][C@H]([8*])C(=O)O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['8', '15']], ['[4*][C@H]([8*])C(=... |
Cc1c(C(=O)NCC(C)(C)S(C)(=O)=O)cccc1-c1ccccn1 | {
"ESOL (logS)": -7.002315000000001,
"LogP": 2.6100200000000005,
"Molecular Weight": 346.45200000000006,
"QED": 0.9027641320455074
} | C18H22N2O3S | ['[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)S(C)(=O)=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)S(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[14*]c1ccccn1', '[16*]c1cccc([16*])c1C', ['14', '16']]] |
O=c1cc(Oc2ccccc2F)c2cccc([N+](=O)[O-])c2[nH]1 | {
"ESOL (logS)": -5.713170000000001,
"LogP": 3.367700000000002,
"Molecular Weight": 300.245,
"QED": 0.5933032939072926
} | C15H9FN2O4 | ['[16*]c1cc(=O)[nH]c2c([N+](=O)[O-])cccc12', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[16*]c1cc(=O)[nH]c2c([N+](=O)[O-])cccc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)c1C | {
"ESOL (logS)": -8.322950600000002,
"LogP": 3.963720000000002,
"Molecular Weight": 464.48500000000024,
"QED": 0.4210515587415275
} | C26H20N6O3 | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[9*]n1nc2c([14*])nc3ccccc3n2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[9*]n1nc2c([14*])nc3ccccc3n2c1=O', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nc3ccccc3n2c1=O', ['8', '9']]] |
C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cn1 | {
"ESOL (logS)": -6.038752200000001,
"LogP": 2.1921999999999997,
"Molecular Weight": 459.3010000000002,
"QED": 0.353707349159198
} | C18H16Cl2N10O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1nc(N)nc(N)c1Cl', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[14*]c1cnc(N)cn1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(N)c1Cl', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2cccc(Cl)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2cccc(Cl)c2c1=O', '[14*]c1cnc(N)cn1', ['9', '14']]] |
COc1ccc2c3ccnc(C)c3n(Cc3ccc(F)cc3)c2c1 | {
"ESOL (logS)": -6.8054450000000015,
"LogP": 4.693920000000003,
"Molecular Weight": 320.367,
"QED": 0.5472099752151853
} | C20H17FN2O | ['[3*]OC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['3', '16']], ['[8*]C[8*]', '[9*]n1c2cc([16*])ccc2c2ccnc(C)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2 | {
"ESOL (logS)": -7.947625200000004,
"LogP": 4.418400000000004,
"Molecular Weight": 402.5860000000002,
"QED": 0.3939996035054253
} | C26H34N4+2 | ['[5*][N+](C)(C)C', '[4*]C[8*]', '[16*]c1c2n(c3ccccc13)Cc1c([16*])c3ccccc3n1C2', '[4*]C[8*]', '[5*][N+](C)(C)C'] | [['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c2n(c3ccccc13)Cc1c([16*])c3ccccc3n1C2', ['8', '16']], ['[4*]C[8*]', '[16*]c1c2n(c3ccccc13)Cc1c([16*])c3ccccc3n1C2', ['8', '16']]] |
CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O | {
"ESOL (logS)": -7.896341800000003,
"LogP": 3.755700000000002,
"Molecular Weight": 374.23400000000015,
"QED": 0.6398187294934379
} | C18H16BrNO3 | ['[5*]NC', '[16*]c1ccc(Br)cc([16*])c1=O', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]NC', '[16*]c1ccc(Br)cc([16*])c1=O', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(Br)cc([16*])c1=O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
O=C(NN1CCOCC1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.003189,
"LogP": 1.9704000000000002,
"Molecular Weight": 275.135,
"QED": 0.8968107413255061
} | C11H12Cl2N2O2 | ['[6*]C(=O)NN1CCOCC1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[6*]C(=O)NN1CCOCC1', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
NCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O | {
"ESOL (logS)": -9.288042800000001,
"LogP": 3.6060000000000016,
"Molecular Weight": 396.4940000000001,
"QED": 0.46826666773309034
} | C25H24N4O | ['[8*]CCN', '[9*]n1ccc([14*])nc1=O', '[5*]N[5*]', '[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C([8*])([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])nc1=O', ['5', '14']], ['[8*]CCN', '[9*]n1ccc([14*])nc1=O', ['8', '9']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '... |
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H](C(=O)O)/C1=C\c1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.6809914,
"LogP": 1.8913,
"Molecular Weight": 358.3020000000001,
"QED": 0.31771302097655135
} | C18H14O8 | ['[7*]=C1C(=O)O[C@@H]([13*])[C@@H]1[15*]', '[16*]c1ccc(O)c(O)c1', '[6*]C(=O)O', '[7*]=Cc1ccc(O)c(O)c1'] | [['[6*]C(=O)O', '[7*]=C1C(=O)O[C@@H]([13*])[C@@H]1[15*]', ['6', '15']], ['[7*]=C1C(=O)O[C@@H]([13*])[C@@H]1[15*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[7*]=C1C(=O)O[C@@H]([13*])[C@@H]1[15*]', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
COCc1cc(C(=O)N(C)CCc2ccc(F)cc2)ccc1F | {
"ESOL (logS)": -8.286293200000001,
"LogP": 3.425900000000002,
"Molecular Weight": 319.351,
"QED": 0.816283044629167
} | C18H19F2NO2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Cl | {
"ESOL (logS)": -6.305388500000001,
"LogP": 2.720070000000002,
"Molecular Weight": 352.862,
"QED": 0.49616380183105907
} | C18H25ClN2O3 | ['[15*]C1CC2CCC(C1)N2C(C)=N', '[3*]O[3*]', '[1*]C(=O)C([8*])CO', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(=O)C([8*])CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C(C)=N', ['3', '15']], ['[1*]C(=O)C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CCCCC1C(=O)N(C)CCN1C(=O)CCc1n[nH]c(C)n1 | {
"ESOL (logS)": -6.426093199999999,
"LogP": 0.9051199999999997,
"Molecular Weight": 307.39799999999997,
"QED": 0.8464707473435441
} | C15H25N5O2 | ['[8*]CCCC', '[5*]N1CCN(C)C(=O)C1[13*]', '[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)n1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN(C)C(=O)C1[13*]', ['1', '5']], ['[8*]CCCC', '[5*]N1CCN(C)C(=O)C1[13*]', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']]] |
C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1Br | {
"ESOL (logS)": -7.491814200000001,
"LogP": 3.4783200000000027,
"Molecular Weight": 337.17299999999994,
"QED": 0.6173110499395615
} | C14H13BrN2O3 | ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(Br)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
COC(=O)Cc1cc(O)n2nc(C)nc2n1 | {
"ESOL (logS)": -2.0775713999999996,
"LogP": -0.1461800000000002,
"Molecular Weight": 222.20399999999998,
"QED": 0.710761785224942
} | C9H10N4O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1cc(O)n2nc(C)nc2n1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1cc(O)n2nc(C)nc2n1', ['8', '14']]] |
Cc1nonc1CN(C)C(=O)CCn1c(C)cc2ccccc21 | {
"ESOL (logS)": -6.841311800000001,
"LogP": 2.689840000000001,
"Molecular Weight": 312.373,
"QED": 0.7263805725079552
} | C17H20N4O2 | ['[14*]c1nonc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[9*]n1c(C)cc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nonc1C', ['8', '14']]] |
COc1cc(-c2cnc(N(C)C)nc2-c2cccs2)nc(OC)n1 | {
"ESOL (logS)": -6.870693400000002,
"LogP": 2.745300000000001,
"Molecular Weight": 343.4120000000001,
"QED": 0.7049993725174388
} | C16H17N5O2S | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[14*]c1ncc([16*])c([14*])n1', '[5*]N(C)C', '[14*]c1cccs1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[5*]N(C)C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[14*]c1ncc([16*])c([14*])n1', ['14', '16']]] |
C[C@H]1C(CN(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 | {
"ESOL (logS)": -9.734515000000002,
"LogP": 3.231300000000001,
"Molecular Weight": 506.5800000000002,
"QED": 0.47568758403618067
} | C27H26N2O6S | ['[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[8*][C@@H](C)O'] | [['[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*][C@@H](C)O', '[4*]CC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', ['8', '15']]] |
COc1nc(C(=O)N(C)C(C)CC#N)cc2ccccc12 | {
"ESOL (logS)": -5.941727600000001,
"LogP": 2.617580000000001,
"Molecular Weight": 283.331,
"QED": 0.8647372099969828
} | C16H17N3O2 | ['[3*]OC', '[14*]c1cc2ccccc2c([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cc2ccccc2c([14*])n1', ['3', '14']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c([14*])n1', ['6', '14']]] |
O=C(C[n+]1ccc2ccccc2c1)c1ccccc1 | {
"ESOL (logS)": -5.4299170000000005,
"LogP": 3.010200000000001,
"Molecular Weight": 248.305,
"QED": 0.5153408506636491
} | C17H14NO+ | ['[6*]C(=O)C[n+]1ccc2ccccc2c1', '[16*]c1ccccc1'] | [['[6*]C(=O)C[n+]1ccc2ccccc2c1', '[16*]c1ccccc1', ['6', '16']]] |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)nn23)c1 | {
"ESOL (logS)": -5.993356600000002,
"LogP": 3.4010000000000016,
"Molecular Weight": 363.3430000000002,
"QED": 0.7727038698157466
} | C17H16F3N5O | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[14*]c1ccc2nnc([14*])n2n1', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCN1CCN(C(=O)c2ccc3c(c2)NC(=O)CN3)[C@H]2CS(=O)(=O)C[C@H]21 | {
"ESOL (logS)": -3.1345718000000016,
"LogP": -0.00609999999999844,
"Molecular Weight": 378.4540000000001,
"QED": 0.7513489099030175
} | C17H22N4O4S | ['[4*]CC', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CN2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])[C@H]2CS(=O)(=O)C[C@H]21', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CN2', ['6', '16']]] |
Cc1ccc(C(=O)N2CCC(c3nnc4n3CCC4)CC2)o1 | {
"ESOL (logS)": -4.203922,
"LogP": 2.1455200000000003,
"Molecular Weight": 300.3620000000001,
"QED": 0.8521649389077343
} | C16H20N4O2 | ['[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nnc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[14*]c1nnc2n1CCC2', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O=C(NCc1cccc(F)c1)NCc1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -7.9820302000000005,
"LogP": 3.0699000000000014,
"Molecular Weight": 338.386,
"QED": 0.7255986704069811
} | C19H19FN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8... |
COc1cc(CN2CCC(C(=O)NC(c3ccccc3)c3ccsc3)CC2)cc(OC)c1 | {
"ESOL (logS)": -11.234097800000004,
"LogP": 4.883100000000004,
"Molecular Weight": 450.60400000000027,
"QED": 0.5312932288711706
} | C26H30N2O3S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccsc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]'... |
OCCSc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -5.181582800000001,
"LogP": 2.8382000000000005,
"Molecular Weight": 257.664,
"QED": 0.845590479933727
} | C8H7ClF3NOS | ['[4*]CCO', '[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncc([16*])cc1Cl', ['11', '14']]] |
Cc1ccc(NC(=O)NC(C)C(O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.4725274000000015,
"LogP": 3.377720000000002,
"Molecular Weight": 302.34900000000005,
"QED": 0.8105597658352941
} | C17H19FN2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)on2)cc1 | {
"ESOL (logS)": -6.1778852,
"LogP": 1.7120199999999999,
"Molecular Weight": 315.373,
"QED": 0.9096340084720719
} | C17H21N3O3 | ['[16*]c1ccc(C)cc1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc3ccc(Cl)cc3)cc2s1 | {
"ESOL (logS)": -10.875911200000003,
"LogP": 4.267520000000003,
"Molecular Weight": 466.0280000000001,
"QED": 0.5196516634761021
} | C21H24ClN3O3S2 | ['[12*]S(=O)(=O)c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2nc(C)sc2c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)c(N)cc2NC1=O | {
"ESOL (logS)": -8.470710000000004,
"LogP": 6.517000000000004,
"Molecular Weight": 555.0000000000002,
"QED": 0.2788394483062164
} | C29H26ClF3N4O2 | ['C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2cc(F)c(N)cc2NC1=O'] | [] |
O=C(NC1CCCC1)NC1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -5.403159400000002,
"LogP": 2.8972000000000016,
"Molecular Weight": 287.4070000000001,
"QED": 0.8975577202801102
} | C17H25N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1ccccc1-c1n[nH]c(-c2ccc(N)cc2)n1 | {
"ESOL (logS)": -4.4503626,
"LogP": 3.0293200000000002,
"Molecular Weight": 250.305,
"QED": 0.6868230439767711
} | C15H14N4 | ['[16*]c1ccccc1C', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)cc1'] | [['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
COc1ccc(NC(=O)c2c(NO)cc(-c3ccccc3)oc2=O)cc1 | {
"ESOL (logS)": -7.252889200000002,
"LogP": 3.368800000000001,
"Molecular Weight": 352.3460000000001,
"QED": 0.6087959338072446
} | C19H16N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(NO)c([16*])c(=O)o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(NO)c([16*])c(=O)o1', ['6', '16']], ['[14*]c1cc(NO)c([16*])c(=O)o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCc1ccccc1)C1CC1c1ccccc1 | {
"ESOL (logS)": -7.0370772000000015,
"LogP": 3.149000000000002,
"Molecular Weight": 265.356,
"QED": 0.8837503116996966
} | C18H19NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(Cl)cc3nc2-1 | {
"ESOL (logS)": -4.745070000000003,
"LogP": 3.2622000000000018,
"Molecular Weight": 414.8200000000001,
"QED": 0.48338590911132584
} | C21H16ClFN2O4 | ['CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(Cl)cc3nc2-1'] | [] |
Cc1nnc(Cn2cnc3sc4c(c3c2=O)CCCCC4)o1 | {
"ESOL (logS)": -4.373563800000001,
"LogP": 2.4666200000000007,
"Molecular Weight": 316.38600000000014,
"QED": 0.679016785385208
} | C15H16N4O2S | ['[14*]c1nnc(C)o1', '[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCCC3'] | [['[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCCCC3', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
CCOC(=O)c1cccc(NC[C@H](O)c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -7.7328472,
"LogP": 3.057200000000001,
"Molecular Weight": 320.776,
"QED": 0.800388716639709
} | C16H17ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(CO)c2)cc1 | {
"ESOL (logS)": -10.699648200000006,
"LogP": 5.150500000000006,
"Molecular Weight": 456.5860000000001,
"QED": 0.5160338261467559
} | C29H32N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C(c1ccc([16*])cc1)c1cccc([16*])c1', '[5*]N1C2CCC1CC(=[7*])C2', '[4*]C[8*]', '[16*]c1ccoc1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C2CCC1CC(=[7*])C2', ['4', '5']], ['[1*]C([6*])=O', '[7*]=C(c1ccc([16*])cc1)c1cccc([16*])c1', ['6', '16']], ['[7*]=C(c1ccc([16*])cc1)c1cccc([16*])c1', '[5*]N1C2CCC1CC(=[7*])C2', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccoc1... |
COc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -6.673724800000001,
"LogP": 2.2825000000000006,
"Molecular Weight": 337.3790000000001,
"QED": 0.7751123789221158
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12.Cl.O | {
"ESOL (logS)": -10.834236400000004,
"LogP": 3.762900000000004,
"Molecular Weight": 369.9370000000001,
"QED": 0.7301202105011338
} | C19H32ClN3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC', 'Cl', 'O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nccc([16*])c2c1', ['5', '16']]] |
O=C(c1ccc2c(c1)OCO2)N1CCCC1c1ccc[nH]1 | {
"ESOL (logS)": -4.532794000000001,
"LogP": 2.720700000000001,
"Molecular Weight": 284.31499999999994,
"QED": 0.9221865911399019
} | C16H16N2O3 | ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc[nH]1', ['13', '14']]] |
Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1Cl | {
"ESOL (logS)": -10.566410200000004,
"LogP": 4.804020000000004,
"Molecular Weight": 480.9480000000002,
"QED": 0.5045459357851382
} | C26H25ClN2O5 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CN(C)c2ccccc2O1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CN(C)c2ccccc2O1', ['8', '13']], ['[8*]... |
CCOC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1 | {
"ESOL (logS)": -5.977161000000001,
"LogP": 1.6038,
"Molecular Weight": 315.285,
"QED": 0.8042904424466022
} | C15H13N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1[14*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[6*]C(=O)O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c... |
Cc1cccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c1 | {
"ESOL (logS)": -5.737134400000001,
"LogP": 2.961120000000001,
"Molecular Weight": 345.42400000000015,
"QED": 0.8975519716937586
} | C17H19N3O3S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2ccc([16*])cc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']]] |
N[C@@H](C(=O)O)[C@H]1C[C@@H]1S(=O)(=O)O | {
"ESOL (logS)": -1.9732131999999993,
"LogP": -1.3254000000000001,
"Molecular Weight": 195.19599999999997,
"QED": 0.4802859203213602
} | C5H9NO5S | ['[8*][C@@H](N)C(=O)O', '[15*][C@H]1C[C@@H]1S(=O)(=O)O'] | [['[8*][C@@H](N)C(=O)O', '[15*][C@H]1C[C@@H]1S(=O)(=O)O', ['8', '15']]] |
COc1ccc2c(=O)cc(-c3ccc(Br)cc3)oc2c1 | {
"ESOL (logS)": -5.840816000000002,
"LogP": 4.231100000000002,
"Molecular Weight": 331.165,
"QED": 0.7053610678984918
} | C16H11BrO3 | ['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COCCCNC(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1 | {
"ESOL (logS)": -6.399801600000001,
"LogP": 1.6380199999999998,
"Molecular Weight": 337.3950000000001,
"QED": 0.831075077811065
} | C17H24FN3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
CNc1nc(Nc2ccc(C(=O)N3CCC(O)CC3)cc2C)ncc1Cl | {
"ESOL (logS)": -6.313322600000001,
"LogP": 2.820620000000001,
"Molecular Weight": 375.86,
"QED": 0.7608704067882718
} | C18H22ClN5O2 | ['[5*]NC', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[5*]NC', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.709845000000001,
"LogP": 2.4351000000000003,
"Molecular Weight": 432.86000000000024,
"QED": 0.6512643066668706
} | C21H21ClN2O6 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C... |
COC(=O)N1CCC(Nc2cnc3ccccc3n2)C1 | {
"ESOL (logS)": -3.7982216,
"LogP": 1.8824,
"Molecular Weight": 272.30800000000005,
"QED": 0.9037680851544294
} | C14H16N4O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
COc1cccc(C(O)CNCc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -7.1019934,
"LogP": 2.2470999999999997,
"Molecular Weight": 301.34200000000004,
"QED": 0.8567324048297341
} | C17H19NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=c1c(-c2ccc(C(F)(F)F)cc2)coc2cc(O)ccc12 | {
"ESOL (logS)": -4.8508538,
"LogP": 4.184400000000001,
"Molecular Weight": 306.239,
"QED": 0.7333215481489113
} | C16H9F3O3 | ['[16*]c1coc2cc(O)ccc2c1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1coc2cc(O)ccc2c1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COC(=O)C1=C(CC(=O)Nc2ccccc2C)N=C(C(C)=O)C1C | {
"ESOL (logS)": -6.711046200000002,
"LogP": 2.4304200000000007,
"Molecular Weight": 328.3680000000001,
"QED": 0.8413327262195609
} | C18H20N2O4 | ['[3*]OC', '[1*]C(=O)CC1=C(C([1*])=O)C(C)C(C(C)=O)=N1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC1=C(C([1*])=O)C(C)C(C(C)=O)=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC1=C(C([1*])=O)C(C)C(C(C)=O)=N1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
NC(=O)c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1 | {
"ESOL (logS)": -5.294967,
"LogP": 2.5945,
"Molecular Weight": 311.35999999999996,
"QED": 0.8562097759923217
} | C18H18FN3O | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[16*]c1cnc(F)c([16*])c1', '[15*]C1CC2CCC1N2'] | [['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[15*]C1CC2CCC1N2', '[16*]c1cnc(F)c([16*])c1', ['15', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cnc(F)c([16*])c1', ['16', '16']]] |
O=C(COc1ccc2ccccc2c1)NNC(=S)NCc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -9.5077402,
"LogP": 4.581100000000003,
"Molecular Weight": 441.55600000000015,
"QED": 0.3019947291163843
} | C26H23N3O2S | ['[4*]CC(=O)NNC(=S)N[5*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC(=S)N[5*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]C[8*]', '[4*]CC(=O)NNC(=S)N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.4361878,
"LogP": 3.0992000000000006,
"Molecular Weight": 324.789,
"QED": 0.9070277811016964
} | C14H13ClN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1 | {
"ESOL (logS)": -7.2747513999999995,
"LogP": 1.8155999999999994,
"Molecular Weight": 362.4070000000001,
"QED": 0.8471950980449049
} | C17H18N2O5S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1cccc(CN2C(=O)N(CCCCCO)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | {
"ESOL (logS)": -15.080228600000002,
"LogP": 4.207900000000004,
"Molecular Weight": 574.7180000000003,
"QED": 0.2084761597676665
} | C34H42N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[8*]CCCCCO', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]CCCCCO', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']... |
C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)CC)=CC2=C(Cl)C(=O)[C@@]1(C)O | {
"ESOL (logS)": -9.369210400000004,
"LogP": 4.7549000000000055,
"Molecular Weight": 390.90700000000015,
"QED": 0.6641856882931246
} | C22H27ClO4 | ['[7*]=CC', '[7*]=C(C)C(=O)C[8*]', '[7*]=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([15*])C2=CO1', '[7*]=C[C@@H](C)CC'] | [['[7*]=CC', '[7*]=C(C)C(=O)C[8*]', ['7', '7']], ['[7*]=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([15*])C2=CO1', '[7*]=C[C@@H](C)CC', ['7', '7']], ['[7*]=C(C)C(=O)C[8*]', '[7*]=CC1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([15*])C2=CO1', ['8', '15']]] |
CC(C)(CO)c1nnc(C(N)c2ccccc2C#N)o1 | {
"ESOL (logS)": -4.753655999999999,
"LogP": 1.25928,
"Molecular Weight": 272.30800000000005,
"QED": 0.8667585088910131
} | C14H16N4O2 | ['[8*]C(C)(C)CO', '[14*]c1nnc([14*])o1', '[8*]C([8*])N', '[16*]c1ccccc1C#N'] | [['[8*]C(C)(C)CO', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccccc1C#N', ['8', '16']]] |
COc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 | {
"ESOL (logS)": -10.430156200000003,
"LogP": 3.968600000000003,
"Molecular Weight": 413.8610000000001,
"QED": 0.5557237729125987
} | C21H20ClN3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])... |
Cc1noc(C)c1CC(=O)N1CCCC1c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.677763000000001,
"LogP": 3.0739400000000012,
"Molecular Weight": 324.38399999999996,
"QED": 0.8031786272347701
} | C18H20N4O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
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