smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1nc(-c2ccccc2Cl)s/c1=N\C1CCCCC1 | {
"ESOL (logS)": -5.506972000000001,
"LogP": 4.035400000000003,
"Molecular Weight": 307.85000000000014,
"QED": 0.8234111972818656
} | C15H18ClN3S | ['[14*]c1nn(C)/c(=N/C2CCCCC2)s1', '[16*]c1ccccc1Cl'] | [['[14*]c1nn(C)/c(=N/C2CCCCC2)s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COc1ccc(-c2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)c3ccccc3n2)cc1OC | {
"ESOL (logS)": -11.334428000000003,
"LogP": 5.392200000000005,
"Molecular Weight": 534.4100000000001,
"QED": 0.34398753533137444
} | C27H24BrN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Br', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[1*]C([6*])=O', '[... |
NS(=O)(=O)c1cc2c(cc1Cl)N=CN[S+]2(=O)[O-] | {
"ESOL (logS)": -2.0486658,
"LogP": 0.15420000000000045,
"Molecular Weight": 295.72900000000004,
"QED": 0.7154701478316197
} | C7H6ClN3O4S2 | ['NS(=O)(=O)c1cc2c(cc1Cl)N=CN[S+]2(=O)[O-]'] | [] |
CN(Cc1nc(-c2ccccn2)no1)C(=O)Cc1ccsc1 | {
"ESOL (logS)": -6.60144,
"LogP": 2.3942000000000005,
"Molecular Weight": 314.37,
"QED": 0.7228370587874199
} | C15H14N4O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CN(C1CCCCC1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 | {
"ESOL (logS)": -9.300057400000004,
"LogP": 5.050000000000004,
"Molecular Weight": 458.4770000000001,
"QED": 0.6379952861596203
} | C21H22F4N2O3S | ['[5*]N([5*])C', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1',... |
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.332846600000001,
"LogP": 2.4073200000000003,
"Molecular Weight": 378.42500000000007,
"QED": 0.8865354324002378
} | C18H19FN2O4S | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1csc(C2CC3CCN(C(=O)c4cccn4C)CC3O2)n1 | {
"ESOL (logS)": -4.797795800000001,
"LogP": 2.7823200000000003,
"Molecular Weight": 331.4410000000001,
"QED": 0.8500209771997923
} | C17H21N3O2S | ['[14*]c1nc(C)cs1', '[5*]N1CCC2CC([13*])OC2C1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2CC([13*])OC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[5*]N1CCC2CC([13*])OC2C1', '[14*]c1nc(C)cs1', ['13', '14']]] |
CCOc1ccc(C(=O)OCCn2nc3ccccn3c2=O)cc1 | {
"ESOL (logS)": -6.951079,
"LogP": 1.7516999999999996,
"Molecular Weight": 327.34000000000003,
"QED": 0.6449007615206638
} | C17H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
Cn1ccnc1COC(=O)c1cnn(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -5.148989199999999,
"LogP": 1.4969,
"Molecular Weight": 301.281,
"QED": 0.6826098071790463
} | C14H12FN5O2 | ['[14*]c1nccn1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc(S(=O)(=O)N(C)c2ccccc2)c(N)c1 | {
"ESOL (logS)": -5.022899800000001,
"LogP": 2.4023200000000005,
"Molecular Weight": 276.36100000000005,
"QED": 0.8755322198416757
} | C14H16N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1N', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1N', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc(SC(C)C(=O)Nc2ccccc2)[nH]c(=O)c1CCO | {
"ESOL (logS)": -6.9105852,
"LogP": 1.7324199999999998,
"Molecular Weight": 333.4130000000002,
"QED": 0.552682684813346
} | C16H19N3O3S | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]CCO'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CCO', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
CC(C)c1nnc(NCc2cc3ccccc3[nH]c2=O)o1 | {
"ESOL (logS)": -5.7681358000000005,
"LogP": 2.6466000000000003,
"Molecular Weight": 284.3190000000001,
"QED": 0.7691086109931218
} | C15H16N4O2 | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
CC1(C)C=C2c3cc4[nH]c5c(c4cc3[C@@H](O)[C@@H]2C(C)(C)O1)C[C@]1(C)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]2(C)[C@@]51C)OC4(C)C | {
"ESOL (logS)": -7.049761000000006,
"LogP": 6.346400000000007,
"Molecular Weight": 613.7950000000003,
"QED": 0.32043490165404404
} | C38H47NO6 | ['CC1(C)C=C2c3cc4[nH]c5c(c4cc3[C@@H](O)[C@@H]2C(C)(C)O1)C[C@]1(C)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]2(C)[C@@]51C)OC4(C)C'] | [] |
COc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1 | {
"ESOL (logS)": -6.517582200000001,
"LogP": 2.5143000000000004,
"Molecular Weight": 299.28600000000006,
"QED": 0.7781285887487985
} | C15H13N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C#CC3(O)CCOCC3)cn2)cc1Cl | {
"ESOL (logS)": -9.334117400000004,
"LogP": 3.7291000000000025,
"Molecular Weight": 532.0620000000002,
"QED": 0.5450308725305764
} | C26H30ClN3O5S | ['[16*]c1ccc(S(C)(=O)=O)c(Cl)c1', '[1*]C(=O)[C@@H]([8*])C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[14*]c1cnc(C#CC2(O)CCOCC2)cn1'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc(C#CC2(O)CCOCC2)cn1', ['5', '14']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccc(S(C)(=O)=O)c(Cl)c1', ['8', '16']]] |
CCC(O)c1ccc(OCc2nc(C3CC3)no2)cc1 | {
"ESOL (logS)": -7.455506,
"LogP": 2.969400000000001,
"Molecular Weight": 274.31999999999994,
"QED": 0.8766464600427378
} | C15H18N2O3 | ['[8*]C(O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(O)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(NCc1cccnc1)NNC(=O)Nc1ccccc1 | {
"ESOL (logS)": -4.385928399999999,
"LogP": 1.6174999999999997,
"Molecular Weight": 285.307,
"QED": 0.6452534317356295
} | C14H15N5O2 | ['[1*]C(=O)NNC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)NNC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)NNC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCO | {
"ESOL (logS)": -11.682682000000003,
"LogP": 2.8078000000000016,
"Molecular Weight": 569.6400000000002,
"QED": 0.3477066306332041
} | C27H31N5O7S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', '[8*]C(C)C', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC#CCO'] | [['[3*]O[3*]', '[4*]CC#CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cn1', ['... |
C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | {
"ESOL (logS)": -11.776792400000005,
"LogP": 4.826600000000006,
"Molecular Weight": 575.8120000000004,
"QED": 0.3813818367553643
} | C32H49NO6S | ['[1*]C(=O)CC[C@H]([8*])C', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[1*]C(=O)CC[C@H]([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)sc2ccccc12 | {
"ESOL (logS)": -5.770819200000001,
"LogP": 3.109420000000001,
"Molecular Weight": 346.43300000000005,
"QED": 0.7634279991512971
} | C16H14N2O3S2 | ['[14*]c1sc2ccccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1C', ['6', '14']]] |
COc1ccc(CCCN(C)C(=O)c2ccc(OC)nn2)cc1 | {
"ESOL (logS)": -8.030430599999999,
"LogP": 2.1986,
"Molecular Weight": 315.373,
"QED": 0.7835130130091471
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)Nc1nnc(SCC(C)CC)s1 | {
"ESOL (logS)": -7.569634800000001,
"LogP": 3.2447000000000017,
"Molecular Weight": 275.39899999999994,
"QED": 0.6375062136773543
} | C10H17N3O2S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]CC(C)CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC(C)CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COc1c[nH]c(C(=O)Nc2ccc(C)cn2)cc1=O | {
"ESOL (logS)": -4.115151599999999,
"LogP": 1.3392199999999996,
"Molecular Weight": 259.265,
"QED": 0.8707424369423871
} | C13H13N3O3 | ['[3*]OC', '[14*]c1cc(=O)c([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])c[nH]1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])c[nH]1', ['6', '14']]] |
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -10.115100800000002,
"LogP": 3.434000000000002,
"Molecular Weight": 491.8840000000003,
"QED": 0.37085014535116734
} | C22H22ClN3O8 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[16*]c1cc(Cl)c(O)cc1O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*... |
C=CCNC(=O)NCc1ccc(Oc2cccnc2)c(F)c1 | {
"ESOL (logS)": -7.7070562,
"LogP": 2.9982000000000015,
"Molecular Weight": 301.321,
"QED": 0.8062272053885936
} | C16H16FN3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']... |
CC(C)(CNS(=O)(=O)CC#N)c1ccccc1Br | {
"ESOL (logS)": -6.696555399999999,
"LogP": 2.1696799999999996,
"Molecular Weight": 331.235,
"QED": 0.898885155478968
} | C12H15BrN2O2S | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)CC#N', '[16*]c1ccccc1Br'] | [['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC#N', ['5', '12']], ['[4*]CC([8*])(C)C', '[16*]c1ccccc1Br', ['8', '16']]] |
COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -9.039897800000002,
"LogP": 4.108900000000003,
"Molecular Weight": 403.4340000000001,
"QED": 0.5798001256842346
} | C24H21NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)C(=O)c2cc([16*])ccc21', ['16', '16']]... |
CC1=CC[C@]2(CC1=O)[C@@H](C)CC[C@H]2C(C)C | {
"ESOL (logS)": -4.390190200000002,
"LogP": 3.9841000000000033,
"Molecular Weight": 220.35599999999997,
"QED": 0.6528785609743825
} | C15H24O | ['[15*][C@@H]1CC[C@H](C)[C@@]12CC=C(C)C(=O)C2', '[8*]C(C)C'] | [['[8*]C(C)C', '[15*][C@@H]1CC[C@H](C)[C@@]12CC=C(C)C(=O)C2', ['8', '15']]] |
COCCNC(=O)NC(c1ccc(Cl)cc1)C1CC1 | {
"ESOL (logS)": -7.4933012,
"LogP": 2.736700000000001,
"Molecular Weight": 282.7710000000001,
"QED": 0.788430639457757
} | C14H19ClN2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)(C)C)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -20.400897600000004,
"LogP": 4.300300000000004,
"Molecular Weight": 749.9530000000001,
"QED": 0.08350821420911193
} | C44H55N5O6 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3',... |
CN1C(=O)CCC12CCN(C(=O)c1cccnc1)CC2 | {
"ESOL (logS)": -2.9011012000000003,
"LogP": 1.3086,
"Molecular Weight": 273.33600000000007,
"QED": 0.7749236667585063
} | C15H19N3O2 | ['[5*]N1CCC2(CCC(=O)N2C)CC1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N2C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1 | {
"ESOL (logS)": -10.436030200000005,
"LogP": 5.981900000000006,
"Molecular Weight": 459.58600000000024,
"QED": 0.4746681731770213
} | C29H33NO4 | ['[13*][C@@H]1Oc2ccc(O)cc2[C@@H](C)[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[C@@H]([4*])C', '[5*]N1CCCC1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N1CCCC1', ['4', '5']], ['[13*][C@@H]1Oc2ccc(O)cc2[C@@H](C)[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[13*][C@@H]1Oc2ccc(O)cc2[C@@H](C)[C@@H]1[15*]', '[16*]c1ccc(O)cc1', ['15', '... |
Cl.c1ccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccccc2)cc1 | {
"ESOL (logS)": -25.399184600000005,
"LogP": 6.669200000000006,
"Molecular Weight": 567.3530000000004,
"QED": 0.07950936463956101
} | C30H51ClN4S2 | ['Cl', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]SS[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5... |
COc1ccc(NC(=O)COc2ccccc2CO)cc1Cl | {
"ESOL (logS)": -7.679704,
"LogP": 2.8584000000000014,
"Molecular Weight": 321.76,
"QED": 0.8581951720581126
} | C16H16ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ncccc1C(=O)NC(c1ccccc1)c1n[nH]c(C)n1 | {
"ESOL (logS)": -6.365562799999999,
"LogP": 2.0361199999999995,
"Molecular Weight": 323.35600000000005,
"QED": 0.7492960288907292
} | C17H17N5O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1n[nH]c(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2ccccc2F)c1 | {
"ESOL (logS)": -8.2033014,
"LogP": 3.5001200000000017,
"Molecular Weight": 330.359,
"QED": 0.8516708487102557
} | C18H19FN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']]] |
COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O | {
"ESOL (logS)": -3.290210000000001,
"LogP": 1.7435999999999998,
"Molecular Weight": 366.4100000000002,
"QED": 0.6488900011032064
} | C19H26O7 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O', ['3', '16']]] |
Cc1ccc(N(CC(C)O)CC(C)O)cc1Cl | {
"ESOL (logS)": -6.2044628,
"LogP": 2.2164200000000003,
"Molecular Weight": 257.761,
"QED": 0.8501901809705339
} | C13H20ClNO2 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N([5*])[5*]', '[4*]CC(C)O', '[4*]CC(C)O'] | [['[4*]CC(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']]] |
C[C@H]1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)[C@H](C)C1 | {
"ESOL (logS)": -5.912371400000001,
"LogP": 3.2452000000000014,
"Molecular Weight": 355.4670000000001,
"QED": 0.7301261156059571
} | C18H21N5OS | ['[5*]N1CC[C@H](C)C[C@H]1C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N1CC[C@H](C)C[C@H]1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', ['11', '14']]] |
CC1COCC(C)N1CC(=O)NCc1cccs1 | {
"ESOL (logS)": -5.0622734,
"LogP": 1.4734999999999998,
"Molecular Weight": 268.382,
"QED": 0.8989683345794263
} | C13H20N2O2S | ['[5*]N1C(C)COCC1C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 | {
"ESOL (logS)": -11.686964600000005,
"LogP": 7.629420000000008,
"Molecular Weight": 472.6500000000002,
"QED": 0.40054853075956937
} | C30H32O3S | ['[16*]c1ccc(C)cc1[16*]', '[8*]C(C)(C)C', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(C)(C)C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[16*]c1ccc(C)cc1[16*]', ['11', '16']], ['[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[16*]c1ccccc1', ['13', '16']]] |
N#CCCN(C(=O)c1c(Cl)cccc1Cl)C1CC1 | {
"ESOL (logS)": -6.635938000000001,
"LogP": 3.511680000000002,
"Molecular Weight": 283.1580000000001,
"QED": 0.8482691471184353
} | C13H12Cl2N2O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']]] |
CC(C)(C)C(=O)CSc1nc2cc(Cl)cnc2[nH]1 | {
"ESOL (logS)": -5.5801788000000005,
"LogP": 3.3186000000000018,
"Molecular Weight": 283.784,
"QED": 0.8780842622354883
} | C12H14ClN3OS | ['[4*]CC(=O)C(C)(C)C', '[11*]S[11*]', '[14*]c1nc2cc(Cl)cnc2[nH]1'] | [['[4*]CC(=O)C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)cnc2[nH]1', ['11', '14']]] |
Cc1c(C(C)NC(=O)NCC2(c3ccccc3)CC2)cnn1C | {
"ESOL (logS)": -6.923913000000001,
"LogP": 2.820520000000001,
"Molecular Weight": 312.41700000000003,
"QED": 0.8916833965974984
} | C18H24N4O | ['[16*]c1cnn(C)c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1cnn(C)c1C', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '1... |
Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)o1 | {
"ESOL (logS)": -5.382634800000001,
"LogP": 2.4809200000000002,
"Molecular Weight": 326.39600000000013,
"QED": 0.8692356347309202
} | C19H22N2O3 | ['[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
Cc1cccc(NC(=O)NCCc2n[nH]c(-c3ccccc3)n2)c1 | {
"ESOL (logS)": -7.117502400000001,
"LogP": 3.1443200000000013,
"Molecular Weight": 321.384,
"QED": 0.6748860144627675
} | C18H19N5O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C(C)NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)s1 | {
"ESOL (logS)": -5.642173000000001,
"LogP": 3.0924400000000016,
"Molecular Weight": 327.4090000000001,
"QED": 0.7760418965996022
} | C17H17N3O2S | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
O=C(CCNC(=O)c1cncc2cnccc12)NCc1cccs1 | {
"ESOL (logS)": -7.2689176,
"LogP": 2.1276,
"Molecular Weight": 340.4080000000001,
"QED": 0.7198692609907806
} | C17H16N4O2S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc2cnccc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc2cnccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.649781400000004,
"LogP": 4.907600000000005,
"Molecular Weight": 382.2570000000002,
"QED": 0.6313211881262973
} | C20H16BrNO2 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COc1ccc(Cc2nnc3sc(-c4c[nH]c5ccccc45)nn23)cc1 | {
"ESOL (logS)": -7.056971000000002,
"LogP": 3.933500000000002,
"Molecular Weight": 361.43000000000006,
"QED": 0.5265046266794485
} | C19H15N5OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1c[nH]c2ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CNC(=O)COC(=O)Cc1sc(C)nc1-c1ccc(C)cc1 | {
"ESOL (logS)": -6.5410108000000005,
"LogP": 2.2586399999999998,
"Molecular Weight": 318.398,
"QED": 0.8587210385991805
} | C16H18N2O3S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1nc(C)sc1[14*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)sc1[14*]', ['8', '14']], ['[14*]c1nc(C)sc1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cccc(CCNC(=O)Cc2ccccc2F)c1 | {
"ESOL (logS)": -7.586961800000001,
"LogP": 2.7357000000000014,
"Molecular Weight": 287.334,
"QED": 0.886896080633754
} | C17H18FNO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC(=O)c1cc(CSc2ccccc2F)oc1C | {
"ESOL (logS)": -6.671776600000001,
"LogP": 3.806020000000002,
"Molecular Weight": 280.32000000000005,
"QED": 0.6304495454556668
} | C14H13FO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
Cc1cc(C(=O)CSc2ccc(C(F)(F)F)cn2)c(C)[nH]1 | {
"ESOL (logS)": -7.017672600000001,
"LogP": 4.020340000000002,
"Molecular Weight": 314.332,
"QED": 0.6846260202905237
} | C14H13F3N2OS | ['[16*]c1cc(C)[nH]c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
CCc1ccc(C2CCCN2C(=O)Cn2nc3ccccn3c2=O)o1 | {
"ESOL (logS)": -5.7838876,
"LogP": 2.0151,
"Molecular Weight": 340.38300000000004,
"QED": 0.7282389495154502
} | C18H20N4O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc([14*])o1', ['13', '14']]] |
COCC1c2nnn(CC3CC3)c2CCN1Cc1nccs1 | {
"ESOL (logS)": -6.989442799999999,
"LogP": 1.8903999999999999,
"Molecular Weight": 319.43399999999997,
"QED": 0.813678818383516
} | C15H21N5OS | ['[3*]OC', '[4*]CC1c2nnn([9*])c2CCN1[5*]', '[8*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[14*]c1nccs1'] | [['[3*]OC', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['4', '5']], ['[8*]C[8*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(/C(Cl)=C(\C=O)c2ccccc2)cc1OC | {
"ESOL (logS)": -7.745267400000002,
"LogP": 4.009800000000003,
"Molecular Weight": 302.75700000000006,
"QED": 0.47543384913944575
} | C17H15ClO3 | ['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', '[7*]=C(C=O)c1ccccc1', '[3*]OC'] | [['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=C(Cl)c1ccc([16*])c([16*])c1', '[7*]=C(C=O)c1ccccc1', ['7', '7']]] |
CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@H]1CN(c2ccccc2)C1=O | {
"ESOL (logS)": -13.585591900000002,
"LogP": 1.2548700000000028,
"Molecular Weight": 535.6490000000002,
"QED": 0.0920517181898274
} | C28H37N7O4 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[10*]N1C[C@H]([15*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N... |
CS(=O)(=O)c1ccc(OCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -13.699774000000003,
"LogP": 6.475080000000005,
"Molecular Weight": 556.5280000000001,
"QED": 0.22311448101085557
} | C26H22F6N2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)... |
COc1cccc(CNC(=O)c2cc(C3CC3)nc3onc(C)c23)c1 | {
"ESOL (logS)": -7.344498400000002,
"LogP": 3.347220000000002,
"Molecular Weight": 337.3790000000001,
"QED": 0.7724029015978275
} | C19H19N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1', ['14', '15']]] |
Brc1cccc(C2(CNCc3cc[nH]c3)CCOCC2)c1 | {
"ESOL (logS)": -7.719062400000003,
"LogP": 3.6152000000000015,
"Molecular Weight": 349.27200000000016,
"QED": 0.8652794247069523
} | C17H21BrN2O | ['[16*]c1cccc(Br)c1', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc[nH]c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc[nH]c1', ['8', '16']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NC1CCCCC1 | {
"ESOL (logS)": -15.4991988,
"LogP": 0.6096000000000037,
"Molecular Weight": 583.7339999999998,
"QED": 0.13267308546783918
} | C30H45N7O5 | ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4'... |
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@]12C | {
"ESOL (logS)": -8.388530600000003,
"LogP": 2.9326000000000025,
"Molecular Weight": 611.7730000000001,
"QED": 0.3627845891153961
} | C32H53NO10 | ['[8*]CC', '[13*][C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@]12C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]... |
Cc1ccc(C(=O)NCC(=O)c2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -6.2136718,
"LogP": 2.8859200000000014,
"Molecular Weight": 289.281,
"QED": 0.879692151174075
} | C16H13F2NO2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
COC(=O)C(c1ccccc1)N1CCN(c2cccc(OC)c2)CC1 | {
"ESOL (logS)": -7.041467600000001,
"LogP": 2.7315000000000005,
"Molecular Weight": 340.4230000000001,
"QED": 0.7831144365302283
} | C20H24N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -7.001165200000001,
"LogP": 3.708800000000002,
"Molecular Weight": 343.32599999999996,
"QED": 0.8610073215338422
} | C15H12F3NO3S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCn1c(NCc2ccccc2O)nc2ccccc21 | {
"ESOL (logS)": -8.332476200000002,
"LogP": 4.154100000000002,
"Molecular Weight": 295.386,
"QED": 0.7178291625651174
} | C18H21N3O | ['[8*]CCCC', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[8*]CCCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
C#CCN(CC(=O)[O-])[C@@H](C)c1ccc(C#N)cc1 | {
"ESOL (logS)": -4.9636334,
"LogP": 0.30437999999999965,
"Molecular Weight": 241.26999999999998,
"QED": 0.6954851909537755
} | C14H13N2O2- | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[4*][C@H]([8*])C', '[16*]c1ccc(C#N)cc1'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1 | {
"ESOL (logS)": -7.108664000000001,
"LogP": 3.2653000000000016,
"Molecular Weight": 286.37499999999994,
"QED": 0.8161777228219967
} | C17H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1Cl | {
"ESOL (logS)": -7.222209800000002,
"LogP": 3.4049000000000014,
"Molecular Weight": 311.794,
"QED": 0.9187890364554575
} | C13H14ClN3O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4c(c3Cl)OCO4)=NO2)cc1 | {
"ESOL (logS)": -8.259902400000005,
"LogP": 3.514800000000002,
"Molecular Weight": 499.9320000000003,
"QED": 0.5522378456226956
} | C23H18ClN3O6S | ['[16*]c1ccccc1S(N)(=O)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CC(c2ccc3c(c2Cl)OCO3)=NO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccc3c(c2Cl)OCO3)=NO1', ['6', '13']], ['[16*]c1ccccc1S(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(=O)N1CCC(NC(=O)NCCc2csc(C(C)C)n2)CC1 | {
"ESOL (logS)": -6.577590400000001,
"LogP": 2.1191000000000004,
"Molecular Weight": 338.47700000000015,
"QED": 0.8634502138752256
} | C16H26N4O2S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1',... |
O=C(CO)N1CCc2c(c(COc3ncccn3)nn2CC2CC2)C1 | {
"ESOL (logS)": -6.2206324,
"LogP": 0.5390999999999995,
"Molecular Weight": 343.38700000000017,
"QED": 0.8227356024870657
} | C17H21N5O3 | ['[1*]C(=O)CO', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ncccn1', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)CO', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[8*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc(SCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 | {
"ESOL (logS)": -6.930829200000001,
"LogP": 2.39862,
"Molecular Weight": 356.4030000000001,
"QED": 0.30347314504282
} | C18H16N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CC([6*])=O', '[14*]c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1F | {
"ESOL (logS)": -6.4145328,
"LogP": 2.1273999999999997,
"Molecular Weight": 311.334,
"QED": 0.8867318772276889
} | C14H14FNO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1 | {
"ESOL (logS)": -9.437243800000001,
"LogP": 1.4488000000000005,
"Molecular Weight": 443.6290000000002,
"QED": 0.344522574503871
} | C23H45N3O5 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], [... |
CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.6923162000000005,
"LogP": 3.299800000000002,
"Molecular Weight": 313.781,
"QED": 0.8682380955138119
} | C14H13ClFNO2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
COc1ccc(NC(=O)N(C)C(C)c2cccc(O)c2)cc1OC | {
"ESOL (logS)": -7.481989800000002,
"LogP": 3.6343000000000023,
"Molecular Weight": 330.38400000000007,
"QED": 0.8779600975307884
} | C18H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1cccc(O)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C([8*... |
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cc(F)c(OC(CF)CF)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 | {
"ESOL (logS)": -11.524133600000003,
"LogP": 6.428320000000005,
"Molecular Weight": 621.6600000000001,
"QED": 0.22715624668991102
} | C33H34F3N5O4 | ['[5*]N[C@H]1C(=O)N(C)Cc2cc(cc(F)c2[16*])NC(=O)OC[C@H](C)c2ccc1cc2C', '[3*]O[3*]', '[4*]C(CF)CF', '[16*]c1ccc2c(N)nccc2c1'] | [['[3*]O[3*]', '[4*]C(CF)CF', ['3', '4']], ['[3*]O[3*]', '[5*]N[C@H]1C(=O)N(C)Cc2cc(cc(F)c2[16*])NC(=O)OC[C@H](C)c2ccc1cc2C', ['3', '16']], ['[5*]N[C@H]1C(=O)N(C)Cc2cc(cc(F)c2[16*])NC(=O)OC[C@H](C)c2ccc1cc2C', '[16*]c1ccc2c(N)nccc2c1', ['5', '16']]] |
COCCN1C(C)CN(Cc2cnc(-c3ccccn3)s2)CC1C | {
"ESOL (logS)": -7.762343,
"LogP": 2.746100000000001,
"Molecular Weight": 346.50000000000006,
"QED": 0.8044064086007651
} | C18H26N4OS | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CC(C)N([5*])C(C)C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[14*]c1ccccn1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC(C)N([5*])C(C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC(C)N([5*])C(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)c1c(C)[nH]c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12 | {
"ESOL (logS)": -6.979532200000001,
"LogP": 3.788140000000002,
"Molecular Weight": 342.4200000000001,
"QED": 0.7081003187386601
} | C18H18N2O3S | ['[6*]C(C)=O', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc2[nH]c(C)c([16*])c2c1', ['6', '16']]] |
Cn1ccnc1C1C(C#N)=C(N)Oc2c1ccc1cccnc21 | {
"ESOL (logS)": -3.3760974,
"LogP": 2.1864799999999995,
"Molecular Weight": 303.325,
"QED": 0.7439101971520798
} | C17H13N5O | ['Cn1ccnc1C1C(C#N)=C(N)Oc2c1ccc1cccnc21'] | [] |
O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -10.571797200000002,
"LogP": 4.848900000000003,
"Molecular Weight": 445.3210000000001,
"QED": 0.5112935828231312
} | C23H19Cl2FN2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc... |
Cc1ccc(F)cc1NC(=O)NCCCn1cccn1 | {
"ESOL (logS)": -6.524877600000001,
"LogP": 2.542420000000001,
"Molecular Weight": 276.315,
"QED": 0.8244453959916687
} | C14H17FN4O | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CCOc1ccc(NC(=O)c2cnn(-c3ccncc3)c2C)cn1 | {
"ESOL (logS)": -6.734490800000001,
"LogP": 2.6217200000000007,
"Molecular Weight": 323.35600000000005,
"QED": 0.780289097014485
} | C17H17N5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CCc1c(-c2ccc(N3CCCCC3)cc2)[nH]c(=O)c(C(=O)O)c1O | {
"ESOL (logS)": -6.3498410000000005,
"LogP": 2.9984000000000006,
"Molecular Weight": 342.39500000000004,
"QED": 0.7940236599411102
} | C19H22N2O4 | ['[8*]CC', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCCC1', '[6*]C(=O)O'] | [['[5*]N1CCCCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', ['8', '16']], ['[14*]c1[nH]c(=O)c([16*])c(O)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCN(CCO)C(=O)Nc1cccc(C)c1C | {
"ESOL (logS)": -6.4280936,
"LogP": 2.5396400000000003,
"Molecular Weight": 250.34199999999998,
"QED": 0.8434295006545031
} | C14H22N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
COCCCn1cnnc1SCc1ccccc1Br | {
"ESOL (logS)": -8.934746400000002,
"LogP": 3.3694000000000024,
"Molecular Weight": 342.262,
"QED": 0.5713736860449253
} | C13H16BrN3OS | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Br'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CSc1nnc(-c2cncc(Br)c2)n1N | {
"ESOL (logS)": -3.6013086,
"LogP": 1.5382999999999996,
"Molecular Weight": 286.158,
"QED": 0.6695569853254046
} | C8H8BrN5S | ['[11*]SC', '[14*]c1nnc([14*])n1N', '[16*]c1cncc(Br)c1'] | [['[11*]SC', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1cncc(Br)c1', ['14', '16']]] |
CC(C)Cn1cc(C(F)F)c(C(=O)Nc2cccc3cn[nH]c23)n1 | {
"ESOL (logS)": -7.482059400000001,
"LogP": 3.6053000000000015,
"Molecular Weight": 333.342,
"QED": 0.7488213019199085
} | C16H17F2N5O | ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', '[8*]C(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C(F)F', '[9*]n1cc([16*])c([14*])n1', ['8', '16']]] |
Nc1ncn(CC(=O)Nc2nc(C3CC3)cs2)n1 | {
"ESOL (logS)": -4.369473799999999,
"LogP": 0.8328999999999994,
"Molecular Weight": 264.31399999999996,
"QED": 0.8519024385773294
} | C10H12N6OS | ['[9*]n1cnc(N)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1', ['8', '9']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1cc(Br)c(CCNC(=O)C2CCCC2)cc1OC | {
"ESOL (logS)": -8.313388000000002,
"LogP": 3.3152000000000017,
"Molecular Weight": 356.2600000000002,
"QED": 0.8507827914865437
} | C16H22BrNO3 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1cc([16*])c(Br)cc1[16*]', ['8', '16']]] |
Cc1ccccc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc2ccco2)C1 | {
"ESOL (logS)": -7.759870600000001,
"LogP": 2.506920000000001,
"Molecular Weight": 370.40500000000014,
"QED": 0.789474492205354
} | C20H22N2O5 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1c... |
CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1 | {
"ESOL (logS)": -10.913441600000002,
"LogP": 4.116100000000002,
"Molecular Weight": 519.4030000000001,
"QED": 0.2780220568073165
} | C25H23BrN6O2 | ['[5*]NC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]NC', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[1*]C([6*])=O... |
CC(C(=O)NCCC(=O)N1CCCC1)c1ccsc1 | {
"ESOL (logS)": -6.262025599999999,
"LogP": 1.9803,
"Molecular Weight": 280.3929999999999,
"QED": 0.8963363966558137
} | C14H20N2O2S | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -17.597093000000005,
"LogP": 3.1697000000000006,
"Molecular Weight": 672.6100000000006,
"QED": 0.046770869338801944
} | C29H35F3N4O11 | ['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(O)C=O', '[5*]NCN[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)O', '[6*]C(=O)O', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(O)C=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1',... |
Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C | {
"ESOL (logS)": -5.251252000000001,
"LogP": 2.2946400000000002,
"Molecular Weight": 345.4240000000001,
"QED": 0.7914696190477697
} | C17H19N3O3S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CC(=O)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -5.1812562,
"LogP": 2.5811,
"Molecular Weight": 283.736,
"QED": 0.8136821686092904
} | C12H10ClNO3S | ['[6*]C(C)=O', '[16*]c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1'] | [['[6*]C(C)=O', '[16*]c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1', ['6', '16']]] |
Cc1cc(Cl)ccc1S(=O)(=O)Nc1cccc(NC(N)=O)c1 | {
"ESOL (logS)": -6.3628714,
"LogP": 2.939819999999999,
"Molecular Weight": 339.8040000000001,
"QED": 0.7976442633121592
} | C14H14ClN3O3S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
COC(=O)c1c(NC(=O)Cn2ccnc2)sc2c1CCC(C)C2 | {
"ESOL (logS)": -5.976821600000002,
"LogP": 2.494700000000001,
"Molecular Weight": 333.4130000000002,
"QED": 0.8726133377946532
} | C16H19N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
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