smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCNc1nnc(SCc2cccc(C#N)c2)s1 | {
"ESOL (logS)": -7.8386928000000005,
"LogP": 3.5239800000000026,
"Molecular Weight": 290.417,
"QED": 0.8246779284914487
} | C13H14N4S2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(c1ccccc1Br)N(CCO)C1CC1 | {
"ESOL (logS)": -5.6527286,
"LogP": 2.046,
"Molecular Weight": 284.153,
"QED": 0.9188845792130891
} | C12H14BrNO2 | ['[1*]C([6*])=O', '[16*]c1ccccc1Br', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
[N-]=[N+]=NCc1cccc(Nc2ccnc3cc(Cl)ccc23)c1 | {
"ESOL (logS)": -7.885035000000001,
"LogP": 5.442100000000003,
"Molecular Weight": 309.76000000000005,
"QED": 0.39550745607639215
} | C16H12ClN5 | ['[8*]CN=[N+]=[N-]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[8*]CN=[N+]=[N-]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C)CCNC(=O)c1cccc2nc3c4ccccc4c4ccccc4c3nc12 | {
"ESOL (logS)": -7.675667600000003,
"LogP": 4.380800000000003,
"Molecular Weight": 394.4780000000002,
"QED": 0.3630054104330515
} | C25H22N4O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nc3c4ccccc4c4ccccc4c3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2nc3c4ccccc4c4ccccc4c3nc12', ['6', '16']]] |
COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C | {
"ESOL (logS)": -8.4753328,
"LogP": 1.1248999999999996,
"Molecular Weight": 419.4590000000002,
"QED": 0.5647622496186084
} | C19H21N3O6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCN1C(=O)c2ccccc2NC1c1ccc(C)o1 | {
"ESOL (logS)": -5.7177060000000015,
"LogP": 3.5645200000000017,
"Molecular Weight": 270.332,
"QED": 0.9270755727951954
} | C16H18N2O2 | ['[8*]CCC', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc(C)o1'] | [['[8*]CCC', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
CCCCC(CC)C1OCC(CN2CCCC2)O1 | {
"ESOL (logS)": -8.3207554,
"LogP": 3.0401000000000016,
"Molecular Weight": 255.4019999999999,
"QED": 0.6977197091655087
} | C15H29NO2 | ['[8*]C(CC)CCCC', '[13*]C1COC([13*])O1', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C(CC)CCCC', '[13*]C1COC([13*])O1', ['8', '13']], ['[4*]C[8*]', '[13*]C1COC([13*])O1', ['8', '13']]] |
O=C(NC1CC1)C1CCCN(C(=O)c2cc(-c3ccccn3)[nH]n2)C1 | {
"ESOL (logS)": -5.517848799999999,
"LogP": 1.6024999999999994,
"Molecular Weight": 339.39900000000006,
"QED": 0.8850948967501497
} | C18H21N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3C)ccc1OC(C)C | {
"ESOL (logS)": -6.335284600000001,
"LogP": 2.998420000000001,
"Molecular Weight": 329.4000000000001,
"QED": 0.9363163509522875
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3C)cc1[16*]', ['3', '16']]] |
O=C(O)C(=NNc1ccc(Cl)cc1)C(=O)O | {
"ESOL (logS)": -4.6468046,
"LogP": 1.2771000000000001,
"Molecular Weight": 242.618,
"QED": 0.41957642243394055
} | C9H7ClN2O4 | ['O=C(O)C(=NNc1ccc(Cl)cc1)C(=O)O'] | [] |
Cc1ccc2ncc(C(=O)NCCCNc3ccccc3)n2c1 | {
"ESOL (logS)": -7.6070606,
"LogP": 2.874720000000001,
"Molecular Weight": 308.385,
"QED": 0.6884642742362453
} | C18H20N4O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
OC(c1ccccc1)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -5.2088862,
"LogP": 2.9540000000000006,
"Molecular Weight": 250.30100000000002,
"QED": 0.7757288952674186
} | C16H14N2O | ['[8*]C([8*])O', '[16*]c1ccccc1', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])O', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCc1noc(CN(C)C(=O)NC(CC)c2cc(F)ccc2F)n1 | {
"ESOL (logS)": -8.0656466,
"LogP": 3.2029000000000014,
"Molecular Weight": 338.358,
"QED": 0.8778564090222112
} | C16H20F2N4O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CC', '[16*]c1cc(F)ccc1F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])CC', '[16*]c1cc(F)ccc1F', ['8... |
CNC(=O)c1cc(NC(=O)c2cccnc2)ccc1Cl | {
"ESOL (logS)": -5.004823399999999,
"LogP": 2.3468999999999998,
"Molecular Weight": 289.722,
"QED": 0.9109325763250286
} | C14H12ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
COc1cccc(CCc2nnc(CCC(=O)NCCC3CCCCO3)o2)c1 | {
"ESOL (logS)": -10.989358000000003,
"LogP": 2.8714000000000013,
"Molecular Weight": 387.4800000000003,
"QED": 0.6745703225381061
} | C21H29N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]CC[8*]', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCCO1'] | [['[1*]C(=O)CC[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*]', '[13*]C1CCCCO1', ['8', '13']], ['[8*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc(... |
CCn1c2ccccc2c2cc(CNCc3ccc(OC)cc3OC)ccc21 | {
"ESOL (logS)": -10.238282800000002,
"LogP": 5.121400000000004,
"Molecular Weight": 374.4840000000001,
"QED": 0.4875130937791961
} | C24H26N2O2 | ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '16']], ['[4*]C... |
O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(O)ccc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO | {
"ESOL (logS)": -30.7578862,
"LogP": 8.247500000000006,
"Molecular Weight": 1009.0260000000002,
"QED": 0.02700144689153482
} | C57H52O17 | ['[4*]CC(=O)O', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[8*]C[8*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(O)cc1[16*]', '[3*]O[3*]', '[4*]CC(=O)O', '[3*]... | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])... |
CN(C)c1ccc(C2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 | {
"ESOL (logS)": -10.725059600000005,
"LogP": 6.633400000000007,
"Molecular Weight": 580.6480000000001,
"QED": 0.24526069377185575
} | C35H28N6O3 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)N1N=C(c2cc3cc(O)ccc3o2)CC1[13*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(=O)N1N=C(c2cc3cc(O)ccc3o2)CC1[13*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']], ['[8*]CC(=O)N1N=C(c2cc3cc(O)ccc3o2)CC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCOC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc(C(=O)NC)c1C | {
"ESOL (logS)": -7.5561456,
"LogP": 1.17832,
"Molecular Weight": 406.42000000000013,
"QED": 0.6541729093953998
} | C17H18N4O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[1... |
O=C(c1cc2cc(F)ccc2s1)N1Cc2cncnc2C1 | {
"ESOL (logS)": -4.053278000000001,
"LogP": 2.9864000000000006,
"Molecular Weight": 299.33000000000004,
"QED": 0.6937215789203406
} | C15H10FN3OS | ['[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2s1', '[5*]N1Cc2cncnc2C1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cncnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2s1', ['6', '14']]] |
O=C1c2ccc(O)cc2O[C@H](c2cccc(O)c2O)[C@H]1O | {
"ESOL (logS)": -2.640021999999999,
"LogP": 1.480699999999999,
"Molecular Weight": 288.255,
"QED": 0.5920558439617339
} | C15H12O6 | ['[13*][C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O', '[16*]c1cccc(O)c1O'] | [['[13*][C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O', '[16*]c1cccc(O)c1O', ['13', '16']]] |
CCCNC(=O)Cn1ncn2nc(-c3ccco3)cc2c1=O | {
"ESOL (logS)": -5.306733200000001,
"LogP": 0.6771999999999996,
"Molecular Weight": 301.3060000000001,
"QED": 0.7474314170386428
} | C14H15N5O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncn2nc([14*])cc2c1=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncn2nc([14*])cc2c1=O', ['8', '9']], ['[9*]n1ncn2nc([14*])cc2c1=O', '[14*]c1ccco1', ['14', '14']]] |
CC(C)C(CC(=O)OCC1(CO)C/C(=C\Cc2ccccc2)C(=O)O1)C(C)C | {
"ESOL (logS)": -10.840574800000002,
"LogP": 3.695000000000003,
"Molecular Weight": 388.5040000000001,
"QED": 0.5158355577606103
} | C23H32O5 | ['[1*]C(=O)CC(C(C)C)C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', '[8*]CO', '[7*]=CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C(C)C)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[7*]=C1CC([13*])([13*])OC1=O', '[7*]=CC[8*]', ['7', '7']], ['[4*]C[8*]', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']], ['[8*]CO', '[7*]=C1CC([13*])([13*])OC1=O', ['8', '13']], ['[7*]=CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)C(=O)Cc1ccc(NC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -8.116835400000001,
"LogP": 3.349800000000002,
"Molecular Weight": 310.39700000000005,
"QED": 0.8892595386792321
} | C19H22N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])... |
CC(=O)NCCc1cc2cc(C)c(C)cc2nc1O | {
"ESOL (logS)": -4.7401694,
"LogP": 2.235840000000001,
"Molecular Weight": 258.32099999999997,
"QED": 0.8871233774472789
} | C15H18N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc2cc(C)c(C)cc2nc1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cc2cc(C)c(C)cc2nc1O', ['8', '16']]] |
O=c1c2ccccc2nnn1CC(O)COCc1ccco1 | {
"ESOL (logS)": -6.226258399999999,
"LogP": 0.9621999999999997,
"Molecular Weight": 301.30199999999996,
"QED": 0.7291048474311832
} | C15H15N3O4 | ['[9*]n1nnc2ccccc2c1=O', '[4*]CC(O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -7.733003000000002,
"LogP": 3.6991000000000023,
"Molecular Weight": 332.35,
"QED": 0.9074966410875444
} | C18H18F2N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F... |
O=C(/C=C/c1ccc(F)cc1)O[C@@H]1[C@H]2OC(=O)C[C@H]2O[C@@H]1Cc1ccccc1 | {
"ESOL (logS)": -7.5188684000000015,
"LogP": 3.0763000000000016,
"Molecular Weight": 382.3870000000001,
"QED": 0.5875395145143618
} | C22H19FO5 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', '[3*]O[3*]', '[13*][C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[15*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[15*]', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[8*]C[8*]', '[13*][C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1[15*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1CCCN(C(=O)c2c[nH]c(C)cc2=O)CC1 | {
"ESOL (logS)": -4.220029200000001,
"LogP": 2.3356200000000005,
"Molecular Weight": 262.353,
"QED": 0.8890431522095001
} | C15H22N2O2 | ['[8*]CC', '[5*]N1CCCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1c[nH]c(C)cc1=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(C)cc1=O', ['6', '16']], ['[8*]CC', '[5*]N1CCCC([15*])CC1', ['8', '15']]] |
CNS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -3.9830365999999984,
"LogP": 0.8306999999999995,
"Molecular Weight": 268.3379999999999,
"QED": 0.8827097764782286
} | C12H16N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1noc(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.3017466,
"LogP": 2.3116400000000006,
"Molecular Weight": 316.3570000000001,
"QED": 0.8850549717201178
} | C17H20N2O4 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCNC(=O)C(C)Oc1cccc(Br)c1 | {
"ESOL (logS)": -6.844085800000001,
"LogP": 2.7426000000000013,
"Molecular Weight": 286.169,
"QED": 0.9034980438992318
} | C12H16BrNO2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]cn2)CC1 | {
"ESOL (logS)": -3.169080000000001,
"LogP": 1.8844,
"Molecular Weight": 279.3400000000001,
"QED": 0.8513704002618216
} | C14H21N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cc(=O)[nH]cn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[14*]c1cc(=O)[nH]cn1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -21.923444000000003,
"LogP": 3.5942000000000034,
"Molecular Weight": 751.7900000000001,
"QED": 0.02824297303000648
} | C37H45N5O12 | ['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(C=O)O[3*]', '[5*]NCN[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(C=O)O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](CCCCC)[C@@H](CC)N(C=O)O[3*]', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])... |
CC(=O)N1CCCN(C(=O)C2COc3ccccc32)CC1 | {
"ESOL (logS)": -2.9530934,
"LogP": 1.2433999999999994,
"Molecular Weight": 288.3470000000001,
"QED": 0.7810927204353766
} | C16H20N2O3 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C1COc2ccccc21'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C1COc2ccccc21', '[5*]N1CCCN([5*])CC1', ['1', '5']]] |
COc1ccccc1NC(=O)c1ccc2ncccc2n1 | {
"ESOL (logS)": -5.2827948000000005,
"LogP": 2.8907000000000007,
"Molecular Weight": 279.29900000000004,
"QED": 0.8003185951336382
} | C16H13N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ncccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ncccc2n1', ['6', '14']]] |
CNn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc(C)nc(C)c3)cc21 | {
"ESOL (logS)": -5.409612600000001,
"LogP": 2.690940000000001,
"Molecular Weight": 341.34200000000004,
"QED": 0.7650936747014758
} | C18H16FN3O3 | ['[16*]c1cc2c(cc1F)c(=O)c([16*])cn2NC', '[6*]C(=O)O', '[16*]c1cc(C)nc(C)c1'] | [['[6*]C(=O)O', '[16*]c1cc2c(cc1F)c(=O)c([16*])cn2NC', ['6', '16']], ['[16*]c1cc2c(cc1F)c(=O)c([16*])cn2NC', '[16*]c1cc(C)nc(C)c1', ['16', '16']]] |
CC(=O)Nc1ccc(SC(C)C(=O)NCc2cc(C)oc2C)cc1 | {
"ESOL (logS)": -8.332661600000002,
"LogP": 3.6518400000000018,
"Molecular Weight": 346.4520000000001,
"QED": 0.7833192986253833
} | C18H22N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C)oc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1',... |
C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1 | {
"ESOL (logS)": -9.437338600000002,
"LogP": 3.7872200000000023,
"Molecular Weight": 423.4500000000001,
"QED": 0.45517593162279923
} | C21H17N3O5S | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', '[14*]c1nnc(C)s1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nnc(C)s1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COC(=O)c1ccc(=O)n(CC(=O)N(C)Cc2ccc(C)cc2)c1 | {
"ESOL (logS)": -6.2550912,
"LogP": 1.6019199999999998,
"Molecular Weight": 328.368,
"QED": 0.7819925290623543
} | C18H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C | {
"ESOL (logS)": -6.315297200000002,
"LogP": 1.763,
"Molecular Weight": 332.35600000000017,
"QED": 0.8306761993257701
} | C17H20N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)N[C@H]1[13*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)N[C@H]1[13*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)N[C@H]1[13*]', ['8', '10']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)N[C@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1noc(CNC(=O)c2ccccc2C(F)(F)F)n1 | {
"ESOL (logS)": -4.9642916,
"LogP": 2.3268200000000006,
"Molecular Weight": 285.225,
"QED": 0.9393715004198296
} | C12H10F3N3O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC1 | {
"ESOL (logS)": -4.7065574,
"LogP": 2.0014,
"Molecular Weight": 287.3670000000001,
"QED": 0.937339709770966
} | C15H21N5O | ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', '[5*]N1CCC1'] | [['[4*]C([8*])C', '[5*]N1CCC1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
CCc1nc2n(n1)CCCC2NC(=O)CC(C)c1ccccc1 | {
"ESOL (logS)": -7.027787400000001,
"LogP": 2.985400000000001,
"Molecular Weight": 312.41700000000003,
"QED": 0.9230533678585309
} | C18H24N4O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc2c1-c1ccccc1C2(O)C(F)(F)F | {
"ESOL (logS)": -5.380743400000001,
"LogP": 3.8639000000000014,
"Molecular Weight": 294.272,
"QED": 0.9109386685492802
} | C16H13F3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc2c1-c1ccccc1C2(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1-c1ccccc1C2(O)C(F)(F)F', ['3', '16']]] |
CCCCc1cccc(N2[C@H]3CC[C@@H]2C[C@@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1 | {
"ESOL (logS)": -14.138397200000004,
"LogP": 8.642000000000003,
"Molecular Weight": 494.5060000000001,
"QED": 0.3107543835049578
} | C30H33Cl2NO | ['[8*]CCCC', '[16*]c1cccc([16*])c1', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', ['3', '15']], ['[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', ... |
Cc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c(C)c1 | {
"ESOL (logS)": -6.970714800000001,
"LogP": 2.9016400000000013,
"Molecular Weight": 322.3680000000001,
"QED": 0.7839989641645947
} | C18H18N4O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1cccc2c1cnn2CCCNS(=O)(=O)c1cccs1 | {
"ESOL (logS)": -7.7119514,
"LogP": 2.774820000000001,
"Molecular Weight": 335.454,
"QED": 0.7046030522305671
} | C15H17N3O2S2 | ['[9*]n1ncc2c(C)cccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1ncc2c(C)cccc21', ['8', '9']]] |
COC1CC[NH+](CC(=O)N(Cc2ccc(C)cc2)C2CC2)CC1 | {
"ESOL (logS)": -6.793432200000002,
"LogP": 1.1797200000000012,
"Molecular Weight": 317.4530000000002,
"QED": 0.8547976776407797
} | C19H29N2O2+ | ['[3*]OC', '[5*][NH+]1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[5*][NH+]1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCOc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c2cccnc12 | {
"ESOL (logS)": -7.8079876000000015,
"LogP": 3.712500000000002,
"Molecular Weight": 364.37300000000005,
"QED": 0.7493238820221835
} | C17H14F2N2O3S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c2ncccc12', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c2ncccc12', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ncccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
CNc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.578383200000001,
"LogP": 3.3552000000000017,
"Molecular Weight": 332.356,
"QED": 0.7418391877640045
} | C16H13FN2O3S | ['[5*]NC', '[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', '[16*]c1ccccc1'] | [['[5*]NC', '[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', ['5', '14']], ['[14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1c(Cl)cc(C(=O)Nc2cnn(C)c2)cc1Cl | {
"ESOL (logS)": -5.473213,
"LogP": 2.987800000000001,
"Molecular Weight": 300.145,
"QED": 0.9477361714155839
} | C12H11Cl2N3O2 | ['[3*]OC', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['6', '16']]] |
COCCNC(=O)c1cc(-c2ccc(OC)cc2)cs1 | {
"ESOL (logS)": -7.5204434,
"LogP": 2.799900000000001,
"Molecular Weight": 291.37199999999996,
"QED": 0.8325496757077435
} | C15H17NO3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[14*]c1cc([16*])cs1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCC1=NOC(C(=O)N2CCC(c3nnc[nH]3)CC2)C1 | {
"ESOL (logS)": -4.054761599999999,
"LogP": 1.0655999999999994,
"Molecular Weight": 277.32800000000003,
"QED": 0.8952542355432207
} | C13H19N5O2 | ['[13*]C1CC(CC)=NO1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nnc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CC(CC)=NO1', ['6', '13']], ['[14*]c1nnc[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)CSc1ncc(CO)n1Cc1ccccc1 | {
"ESOL (logS)": -7.661945,
"LogP": 3.171800000000002,
"Molecular Weight": 276.405,
"QED": 0.8235500768447999
} | C15H20N2OS | ['[4*]CC(C)C', '[11*]S[11*]', '[9*]n1c([14*])cnc1[14*]', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])cnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])cnc1[14*]', ['11', '14']]] |
CC(C(N)=O)c1ccccc1CCc1nc(Nc2cn[nH]c2)ncc1Cl | {
"ESOL (logS)": -8.6627738,
"LogP": 2.970700000000001,
"Molecular Weight": 370.84399999999994,
"QED": 0.5918827429187664
} | C18H19ClN6O | ['[8*]C(C)C(N)=O', '[16*]c1ccccc1[16*]', '[8*]CC[8*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[8*]CC[8*]', '[14*]c1ncc(Cl)c([14*])n1', ['8', '14']], ['[8*]C(C)C(N)=O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -7.5597032,
"LogP": 2.3201600000000004,
"Molecular Weight": 346.4520000000001,
"QED": 0.7883799308646885
} | C18H22N2O3S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1cc2c(cc1/C=C1\SC(=S)NC1=O)OCO2 | {
"ESOL (logS)": -3.8941152000000003,
"LogP": 1.9126999999999998,
"Molecular Weight": 295.34100000000007,
"QED": 0.6642675608339839
} | C12H9NO4S2 | ['[3*]OC', '[7*]=Cc1cc2c(cc1[16*])OCO2', '[7*]=C1SC(=S)NC1=O'] | [['[3*]OC', '[7*]=Cc1cc2c(cc1[16*])OCO2', ['3', '16']], ['[7*]=Cc1cc2c(cc1[16*])OCO2', '[7*]=C1SC(=S)NC1=O', ['7', '7']]] |
CC(Oc1ccc(C#N)cc1)C(=O)NCC1CN2CCCC2CO1 | {
"ESOL (logS)": -6.008417400000001,
"LogP": 1.3049799999999998,
"Molecular Weight": 329.40000000000015,
"QED": 0.8813597705221395
} | C18H23N3O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCC2CO1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCC2CO1', ['8', '13']]] |
OC(CNc1cccc(Cl)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.466931000000001,
"LogP": 3.624600000000002,
"Molecular Weight": 265.715,
"QED": 0.8848730023143224
} | C14H13ClFNO | ['[4*]CC([8*])O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(F)cc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NCc1ccc(O)cc1)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.3615738,
"LogP": 1.9028999999999998,
"Molecular Weight": 294.314,
"QED": 0.7699311584406318
} | C16H14N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1cccc(SCC(=O)Nc2cnn(CC(N)=O)c2)c1 | {
"ESOL (logS)": -7.176232799999999,
"LogP": 1.1077999999999997,
"Molecular Weight": 320.374,
"QED": 0.7445074423354243
} | C14H16N4O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)OCCO | {
"ESOL (logS)": -6.116502800000001,
"LogP": 1.7220000000000004,
"Molecular Weight": 336.3940000000002,
"QED": 0.7176252213375677
} | C14H12N2O4S2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', '[14*]c1cccs1', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', ['8', '9']], ['[14*]c1cccs1', '[9*]n1cnc2scc([16*])c2c1=O', ['14', '16']]] |
COCCn1cc(NC(=O)N(C)C(C)C2CC2)cn1 | {
"ESOL (logS)": -6.730109999999999,
"LogP": 1.7917,
"Molecular Weight": 266.34499999999997,
"QED": 0.8536703836818773
} | C13H22N4O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O | {
"ESOL (logS)": -10.858179200000002,
"LogP": 4.533400000000003,
"Molecular Weight": 425.5060000000001,
"QED": 0.5529812842539952
} | C23H23NO5S | ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1 | {
"ESOL (logS)": -14.304812000000002,
"LogP": 3.975800000000003,
"Molecular Weight": 462.5900000000002,
"QED": 0.35815892390271487
} | C28H34N2O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]'... |
CC(=O)NC(CC(=O)NC(C)c1c(C)noc1C)c1ccc(C)cc1 | {
"ESOL (logS)": -7.931320200000001,
"LogP": 3.0445600000000015,
"Molecular Weight": 343.4270000000001,
"QED": 0.8441685745893895
} | C19H25N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)noc1C', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C(Nc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1 | {
"ESOL (logS)": -7.137249400000001,
"LogP": 3.915300000000001,
"Molecular Weight": 344.292,
"QED": 0.7049725167615731
} | C18H11F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[14*]c1cc([16*])c[nH]1', '[6*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CCC[C@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccccc1 | {
"ESOL (logS)": -7.263683000000001,
"LogP": 3.788000000000002,
"Molecular Weight": 388.26500000000004,
"QED": 0.8380881903016038
} | C18H18BrN3O2 | ['[8*]CCC', '[6*]C(=O)NN1C(=O)c2cc(Br)ccc2N[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[6*]C(=O)NN1C(=O)c2cc(Br)ccc2N[C@@H]1[13*]', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCC', '[6*]C(=O)NN1C(=O)c2cc(Br)ccc2N[C@@H]1[13*]', ['8', '13']]] |
COc1ccc(C(O)CNC2=CC(=O)c3c(c(CCNC(=O)OC(C)(C)C)cn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1 | {
"ESOL (logS)": -12.490260800000001,
"LogP": 3.695420000000003,
"Molecular Weight": 609.7010000000001,
"QED": 0.3123495589092054
} | C31H35N3O8S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]NC1=CC(=O)c2c(c([16*])cn2S(=O)(=O)c2ccc(C)cc2)C1=O', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]NC1=CC(=O)c2c(c([16*])cn2S(=O)(=O)c2ccc(C)cc2)C1=O', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(... |
CN(C)c1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)ccn1 | {
"ESOL (logS)": -5.1957878,
"LogP": 2.3089000000000004,
"Molecular Weight": 324.38399999999996,
"QED": 0.9407701913962705
} | C18H20N4O2 | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
CCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)cc(OC)c1 | {
"ESOL (logS)": -11.622636200000002,
"LogP": 5.146900000000004,
"Molecular Weight": 356.46600000000007,
"QED": 0.6111417643466329
} | C21H28N2O3 | ['[4*]CCCCC', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*... |
CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC | {
"ESOL (logS)": -5.264638,
"LogP": 1.6046999999999998,
"Molecular Weight": 298.335,
"QED": 0.44549025678589665
} | C15H22O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C(=O)OC2(CCCCC2)C1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1C(=O)OC2(CCCCC2)C1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C(=O)OC2(CCCCC2)C1[15*]', ['6', '15']]] |
COc1ccc(C(O)CCC(=O)NC(C)C)cc1C(C)(C)C | {
"ESOL (logS)": -7.954557800000002,
"LogP": 3.3309000000000024,
"Molecular Weight": 307.4340000000001,
"QED": 0.8472568479183985
} | C18H29NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CCC([8*])O', '[5*]N[5*]', '[4*]C(C)C', '[8*]C(C)(C)C'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1cc(C(C)NC(=O)NCC(C)(C)C(N)=O)c(C)s1 | {
"ESOL (logS)": -6.397112,
"LogP": 2.2366400000000004,
"Molecular Weight": 297.424,
"QED": 0.7784001139417595
} | C14H23N3O2S | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC1 | {
"ESOL (logS)": -7.656647800000002,
"LogP": 2.984300000000001,
"Molecular Weight": 488.4740000000002,
"QED": 0.4933345485905232
} | C22H23F3N8O2 | ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', '[14*]c1ncccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1ncccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N1CCC(C)(N)CC1', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(N)c([14*])n1', ['6', '14']], ['[14*]c1cnc(N)c([14*])n1', '[14*]c1ncccc1[16*]', ['1... |
CC(C)(OCc1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.214002400000005,
"LogP": 5.896700000000005,
"Molecular Weight": 410.4970000000001,
"QED": 0.3449532968108203
} | C28H27OP | ['[4*]C([8*])(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1P(c1ccccc1)c1ccccc1'] | [['[3*]O[3*]', '[4*]C([8*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])(C)C', '[16*]c1ccccc1P(c1ccccc1)c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc32)c(C)c1 | {
"ESOL (logS)": -5.742797000000001,
"LogP": 3.3679400000000017,
"Molecular Weight": 294.3540000000001,
"QED": 0.9115325384541249
} | C18H18N2O2 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CC1C(=O)Nc2ccccc21'] | [['[1*]C(=O)CC1C(=O)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1 | {
"ESOL (logS)": -10.274374400000005,
"LogP": 4.1597000000000035,
"Molecular Weight": 520.6070000000003,
"QED": 0.3790623051975287
} | C28H28N2O6S | ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc2c([16*])cn(C)c2c1', '[8*]CO'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc2c([16*])cn(C)c2c1', ['8', '16']], ['[8*]CO', '... |
Cc1ccc2c(c1)CCC21NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 | {
"ESOL (logS)": -5.964049000000003,
"LogP": 3.2440200000000017,
"Molecular Weight": 493.92200000000025,
"QED": 0.5730904122743744
} | C26H21ClFN3O4 | ['[10*]N1CCc2c(c(O)c(=O)n3c2C(=O)NC32CCc3cc(C)ccc32)C1=O', '[8*]C[8*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[8*]C[8*]', '[10*]N1CCc2c(c(O)c(=O)n3c2C(=O)NC32CCc3cc(C)ccc32)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC1CC1 | {
"ESOL (logS)": -5.9357046,
"LogP": 2.4036,
"Molecular Weight": 325.3930000000001,
"QED": 0.8009862568391398
} | C17H15N3O2S | ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '9']], ['[9*]n1cnc2sc([14*])cc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(-c3ccccc3)cc2)cs1 | {
"ESOL (logS)": -9.518340900000002,
"LogP": 6.211570000000004,
"Molecular Weight": 407.5890000000001,
"QED": 0.23472018055430705
} | C21H17N3S3 | ['[11*]SC', '[14*]c1sc(C(=N)N)cc1[16*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[11*]SC', '[14*]c1sc(C(=N)N)cc1[16*]', ['11', '14']], ['[14*]c1csc([14*])n1', '[14*]c1sc(C(=N)N)cc1[16*]', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCOC(=O)c1sc(N(C(=O)[C@@H]2CCCS2)C2CC2)nc1C | {
"ESOL (logS)": -7.157022600000002,
"LogP": 3.0192200000000016,
"Molecular Weight": 340.4700000000001,
"QED": 0.7712429863831972
} | C15H20N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCS1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCS1', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1n... |
O=C(C(=O)N1CCCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)cc2)c2ccccc12 | {
"ESOL (logS)": -13.007715200000007,
"LogP": 6.083000000000007,
"Molecular Weight": 614.7460000000003,
"QED": 0.15663661964562714
} | C38H38N4O4 | ['[1*]C(=O)C([6*])=O', '[5*]N1CCCCC1', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])... |
Cc1cc(Cn2c(=O)n(Cc3ccccc3)c3ccncc32)no1 | {
"ESOL (logS)": -6.022525000000001,
"LogP": 2.5910200000000003,
"Molecular Weight": 320.3520000000001,
"QED": 0.5795480052118794
} | C18H16N4O2 | ['[14*]c1cc(C)on1', '[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.372061200000003,
"LogP": 5.259700000000003,
"Molecular Weight": 473.6210000000001,
"QED": 0.6052664402894506
} | C16H12Br2ClN3S | ['[13*]C1CC(c2ccc(Br)c(Br)c2)=NN1C(N)=S', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC(c2ccc(Br)c(Br)c2)=NN1C(N)=S', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CCCNC(=O)Cn1cnc2c(cnn2-c2cc(C)cc(C)c2)c1=O | {
"ESOL (logS)": -6.269175000000001,
"LogP": 1.7252399999999997,
"Molecular Weight": 339.39900000000006,
"QED": 0.7673212155298994
} | C18H21N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1cc(C)cc(C)c1', ['9', '16']]] |
CCOC(=O)c1cc2c(nc1N)CC(C)(C)CC2=O | {
"ESOL (logS)": -3.8075437999999995,
"LogP": 1.9956,
"Molecular Weight": 262.3089999999999,
"QED": 0.8241067220456763
} | C14H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CC(C)(C)CC2=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CC(C)(C)CC2=O', ['6', '16']]] |
COCC(C)NC(=O)CCC(=O)c1cc(C)ccc1C | {
"ESOL (logS)": -7.9986440000000005,
"LogP": 2.41744,
"Molecular Weight": 277.36400000000003,
"QED": 0.7786970353936591
} | C16H23NO3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 | {
"ESOL (logS)": -6.167911600000002,
"LogP": 5.210200000000003,
"Molecular Weight": 273.788,
"QED": 0.6338371768031542
} | C15H12ClNS | ['[11*]SC', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[11*]SC', '[14*]c1[nH]c2ccccc2c1[16*]', ['11', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1 | {
"ESOL (logS)": -6.3027830000000025,
"LogP": 3.6122000000000023,
"Molecular Weight": 402.4350000000001,
"QED": 0.38406161364107344
} | C21H14N4O3S | ['[6*]C(C)=O', '[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', '[16*]c1cc2ccccc2oc1=O'] | [['[6*]C(C)=O', '[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', ['6', '16']], ['[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
Cn1c(=O)sc2cc(NC(=O)CCC3CCCC3)ccc21 | {
"ESOL (logS)": -6.567980000000001,
"LogP": 3.5089000000000024,
"Molecular Weight": 304.41499999999996,
"QED": 0.9394511274973831
} | C16H20N2O2S | ['[16*]c1ccc2c(c1)sc(=O)n2C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)sc(=O)n2C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO | {
"ESOL (logS)": -12.480252600000004,
"LogP": 5.000600000000004,
"Molecular Weight": 432.88300000000015,
"QED": 0.236812772752218
} | C21H22ClFN4O3 | ['[4*]CCCCCCC(=O)NO', '[3*]O[3*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CCCCCCC(=O)NO', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccc([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
CN(C(=O)C1CCC(C(F)(F)F)NC1=O)c1ccccc1 | {
"ESOL (logS)": -4.310830999999999,
"LogP": 2.1064999999999996,
"Molecular Weight": 300.28,
"QED": 0.8504687404665244
} | C14H15F3N2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[13*]C1CCC([15*])C(=O)N1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC([15*])C(=O)N1', ['6', '15']], ['[8*]C(F)(F)F', '[13*]C1CCC([15*])C(=O)N1', ['8', '13']]] |
Nc1cccc(NC(=O)COc2ccc(F)cc2Br)c1 | {
"ESOL (logS)": -6.5811938,
"LogP": 3.187900000000001,
"Molecular Weight": 339.164,
"QED": 0.8411893818277988
} | C14H12BrFN2O2 | ['[16*]c1cccc(N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Br', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
Cc1cc(=O)oc2c(CO)c(OC(C)C)ccc12 | {
"ESOL (logS)": -4.7693032,
"LogP": 2.3809200000000006,
"Molecular Weight": 248.278,
"QED": 0.8471015255526684
} | C14H16O4 | ['[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[8*]CO', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['8', '16']]] |
O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -7.684452400000001,
"LogP": 2.557200000000001,
"Molecular Weight": 374.4220000000002,
"QED": 0.47129446510092765
} | C17H18N4O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([N+](=O)[O-])cn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([N+](=O)[O-])cn1', ['11', '14']]] |
COC(=O)CN(C(=O)c1cc(C)oc1C)C(C)C | {
"ESOL (logS)": -5.3160728,
"LogP": 1.92004,
"Molecular Weight": 253.298,
"QED": 0.7690882313156516
} | C13H19NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
COc1cc2c(cc1OC)C/C(=N\O)c1cc(OC)c(OC)cc1/C=C\2 | {
"ESOL (logS)": -6.825672000000002,
"LogP": 3.6258000000000026,
"Molecular Weight": 355.3900000000001,
"QED": 0.6699392798709153
} | C20H21NO5 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C/C(=N\\O)c1cc([16*])c([16*])cc1/C=C\\2', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C/C(=N\\O)c1cc([16*])c([16*])cc1/C=C\\2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C/C(=N\\O)c1cc([16*])c([16*])cc1/C=C\\2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C/C(=N\\O)c1cc([16*])c([16*])cc1/C=C\\2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C/C(=N\\O)c1cc([16*... |
Cc1c(C(=O)NCCC(C)(C)C)[nH]c2c1C(=O)CCC2 | {
"ESOL (logS)": -5.4046716,
"LogP": 3.008120000000001,
"Molecular Weight": 276.38000000000005,
"QED": 0.8911082081175019
} | C16H24N2O2 | ['[14*]c1[nH]c2c(c1C)C(=O)CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CCC2', ['6', '14']]] |
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