smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1 | {
"ESOL (logS)": -8.1210074,
"LogP": 1.7222199999999994,
"Molecular Weight": 280.32399999999996,
"QED": 0.38421374960897386
} | C14H20N2O4 | ['[16*]c1ccc(C)cc1', '[3*]ONC([6*])=O', '[4*]CCCCCC(=O)NO'] | [['[3*]ONC([6*])=O', '[4*]CCCCCC(=O)NO', ['3', '4']], ['[3*]ONC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CN(C)C(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1 | {
"ESOL (logS)": -3.7369475999999997,
"LogP": 1.4058999999999997,
"Molecular Weight": 268.263,
"QED": 0.8132987340256876
} | C13H14F2N2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1', ['10', '16']]] |
Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -8.119978800000002,
"LogP": 4.922020000000003,
"Molecular Weight": 400.50100000000015,
"QED": 0.5279914713746885
} | C25H25FN4 | ['[16*]c1c(C)[nH]c2ccccc12', '[4*]C([8*])[8*]', '[16*]c1ccncc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C([8*])[8*]', '[16*]c1c(C)[nH]c2ccccc12', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCCNC(=O)C1C2CCC(O2)C1C(=O)O | {
"ESOL (logS)": -5.197946399999999,
"LogP": 0.7808999999999997,
"Molecular Weight": 241.28699999999995,
"QED": 0.6974059219173117
} | C12H19NO4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C2CCC(O2)C1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1C2CCC(O2)C1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1C2CCC(O2)C1[15*]', ['6', '15']]] |
CCN(CC(C)C#N)C(=O)CSc1ncn[nH]1 | {
"ESOL (logS)": -6.024789599999999,
"LogP": 0.9049799999999997,
"Molecular Weight": 253.33100000000002,
"QED": 0.761340445831834
} | C10H15N5OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C#N', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
COC(=O)NC1=NCC(c2cccc(Cl)c2)N1C | {
"ESOL (logS)": -3.1940942000000003,
"LogP": 2.0385,
"Molecular Weight": 267.716,
"QED": 0.8471547863591686
} | C12H14ClN3O2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]NC1=NCC([13*])N1C', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC1=NCC([13*])N1C', ['1', '5']], ['[5*]NC1=NCC([13*])N1C', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
CN(C(=O)c1ccccc1O)C1CCN(c2ccccc2F)C1=O | {
"ESOL (logS)": -5.3492706000000005,
"LogP": 2.4088000000000003,
"Molecular Weight": 328.343,
"QED": 0.941100133190306
} | C18H17FN2O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.7625008,
"LogP": 1.9598999999999998,
"Molecular Weight": 458.34900000000005,
"QED": 0.2865302154323562
} | C18H17F3N4O7 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ... |
CSCC[C@H](NC=O)C(=O)NC(C)(C)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | {
"ESOL (logS)": -9.233936000000003,
"LogP": -1.370199999999997,
"Molecular Weight": 490.5100000000002,
"QED": 0.21593089107777566
} | C19H27FN4O8S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC=O', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CC(O)C([13*])O1', '[9*]n1cc(F)c(=O)[nH]c1=O'] | [['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC=O', ['4', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']], ['[4*... |
COc1ccc(-n2c(-c3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -9.504669600000003,
"LogP": 5.8536000000000055,
"Molecular Weight": 420.46800000000013,
"QED": 0.3576919512789548
} | C27H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(c1cccnc1)N1CCC2(C1)CN(C(=O)c1ccco1)C2 | {
"ESOL (logS)": -4.033941199999999,
"LogP": 1.6629,
"Molecular Weight": 311.341,
"QED": 0.8458350649050047
} | C17H17N3O3 | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N1CCC2(C1)CN([5*])C2', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C1)CN([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(C1)CN([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cn1nc(CNC(=O)c2ccc3nsnc3c2)c2c1CCOC2 | {
"ESOL (logS)": -4.473512000000001,
"LogP": 1.4274999999999998,
"Molecular Weight": 329.3850000000002,
"QED": 0.7858904365666829
} | C15H15N5O2S | ['[14*]c1nn(C)c2c1COCC2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nsnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nsnc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nn(C)c2c1COCC2', ['8', '14']]] |
Cc1cc(Cl)ccc1NC(=O)C(C)CC(N)=O | {
"ESOL (logS)": -5.437249999999999,
"LogP": 2.0984199999999995,
"Molecular Weight": 254.71699999999996,
"QED": 0.8636858278785969
} | C12H15ClN2O2 | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C(=O)C(C)CC(N)=O'] | [['[1*]C(=O)C(C)CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']]] |
O=C(COc1ccc(F)c(Cl)c1)Nc1cccnc1 | {
"ESOL (logS)": -6.0979612,
"LogP": 2.8916000000000004,
"Molecular Weight": 280.68600000000004,
"QED": 0.9367617317648324
} | C13H10ClFN2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[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)c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)[C@@H]1c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)O[C@](c3ccc(O)c(O)c3)(O2)[C@@H]1O | {
"ESOL (logS)": -8.722255000000011,
"LogP": 4.242400000000014,
"Molecular Weight": 864.7650000000004,
"QED": 0.11019526703046073
} | C45H36O18 | ['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc3c(c2O)[C@@H]2c4c(cc(O)c5c4O[C@H]([13*])[C@H](O)C5)O[C@]([13*])(O3)[C@@H]2O)[C@H]1O', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccc(O)c(O)c1'] | [['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc3c(c2O)[C@@H]2c4c(cc(O)c5c4O[C@H]([13*])[C@H](O)C5)O[C@]([13*])(O3)[C@@H]2O)[C@H]1O', '[16*]c1ccc(O)c(O)c1', ['13', '16']], ['[13*][C@H]1Oc2cc(O)cc(O)c2[C@H](c2c(O)cc3c(c2O)[C@@H]2c4c(cc(O)c5c4O[C@H]([13*])[C@H](O)C5)O[C@]([13*])(O3)[C@@H]2O)[C@H]1O', '[16*]c1ccc(O)c(O)c1', ['... |
Cc1cc2oc(=O)cc(CC(=O)NC(C)C)c2cc1C | {
"ESOL (logS)": -5.0511306000000005,
"LogP": 2.476940000000001,
"Molecular Weight": 273.332,
"QED": 0.873937976149743
} | C16H19NO3 | ['[16*]c1cc(=O)oc2cc(C)c(C)cc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(=O)oc2cc(C)c(C)cc12', ['8', '16']]] |
O=C(Oc1ccc2cn[nH]c2c1)C1CC(=O)N(CCc2ccccc2)C1 | {
"ESOL (logS)": -6.988703000000001,
"LogP": 2.5595000000000008,
"Molecular Weight": 349.3900000000001,
"QED": 0.567346087189952
} | C20H19N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1NCCCc2[nH]c(Cn3ccc4ccccc43)nc21 | {
"ESOL (logS)": -4.0439332,
"LogP": 2.0886999999999993,
"Molecular Weight": 280.331,
"QED": 0.754725772001145
} | C16H16N4O | ['[14*]c1nc2c([nH]1)CCCNC2=O', '[8*]C[8*]', '[9*]n1ccc2ccccc21'] | [['[8*]C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2c([nH]1)CCCNC2=O', ['8', '14']]] |
Cc1c(CCNS(=O)(=O)Cc2noc3ccccc23)cnn1C | {
"ESOL (logS)": -6.856332800000001,
"LogP": 1.53182,
"Molecular Weight": 334.40100000000007,
"QED": 0.738187215083667
} | C15H18N4O3S | ['[16*]c1cnn(C)c1C', '[4*]CC[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[14*]c1noc2ccccc12'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
COC(=O)C1CCCN1Cc1nc(-c2ccc(F)c(OC)c2)oc1C | {
"ESOL (logS)": -7.153044400000002,
"LogP": 2.9351200000000013,
"Molecular Weight": 348.37400000000014,
"QED": 0.7743119087819678
} | C18H21FN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
COCCc1ncc(-c2nnc(NC(C)C)s2)s1 | {
"ESOL (logS)": -7.197946,
"LogP": 2.6708000000000007,
"Molecular Weight": 284.41,
"QED": 0.8834157032507782
} | C11H16N4OS2 | ['[3*]OC', '[4*]CC[8*]', '[14*]c1cnc([14*])s1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1nnc([14*])s1', ['14', '14']]] |
Cc1ccc(NC(=O)C(C)C)cc1N1CCCCC1=O | {
"ESOL (logS)": -5.520101400000001,
"LogP": 3.1064200000000017,
"Molecular Weight": 274.364,
"QED": 0.9203589959033
} | C16H22N2O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
C#CCOC(=O)c1sc2nc(C)nc(C)c2c1C | {
"ESOL (logS)": -4.120104400000001,
"LogP": 2.4065600000000007,
"Molecular Weight": 260.318,
"QED": 0.6143432741383124
} | C13H12N2O2S | ['[4*]CC#C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2nc(C)nc(C)c2c1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)nc(C)c2c1C', ['6', '14']]] |
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -5.997698,
"LogP": 1.45268,
"Molecular Weight": 323.308,
"QED": 0.8063298390771592
} | C17H13N3O4 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | {
"ESOL (logS)": -27.160857999999998,
"LogP": 10.056299999999998,
"Molecular Weight": 714.095,
"QED": 0.0838789410711439
} | C40H63N3O4S2 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(S([12*])(=O)=O)cc21', '[5*]N(C)C'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(S([12*])(=O)=O)cc21', ['4', '5']], ['[5*]N(C)C', '[5*]N1c2ccccc2Sc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCC(... |
COc1cccc(N2CCOC(C(=O)N=c3[nH]cc[nH]3)C2)c1 | {
"ESOL (logS)": -3.9694537999999993,
"LogP": 0.6840999999999994,
"Molecular Weight": 302.334,
"QED": 0.8734250116743445
} | C15H18N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCOC([13*])C1', '[6*]C(=O)N=c1[nH]cc[nH]1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)N=c1[nH]cc[nH]1', '[5*]N1CCOC([13*])C1', ['6', '13']]] |
CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccccc1 | {
"ESOL (logS)": -10.125153200000002,
"LogP": 3.944300000000003,
"Molecular Weight": 356.49100000000004,
"QED": 0.7529883435043289
} | C20H24N2O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '1... |
O=C(c1ccsc1)N1CCCCC1c1nc2ccc(F)cc2[nH]1 | {
"ESOL (logS)": -5.700747000000002,
"LogP": 4.130900000000003,
"Molecular Weight": 329.4,
"QED": 0.7682842639594412
} | C17H16FN3OS | ['[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N1CCCCC1[13*]', '[14*]c1nc2ccc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc2ccc(F)cc2[nH]1', ['13', '14']]] |
C#CCN(C(=O)c1cccc(C(=O)N(C)CC)c1)C1CCCCC1 | {
"ESOL (logS)": -7.439486000000002,
"LogP": 3.186600000000002,
"Molecular Weight": 326.44000000000017,
"QED": 0.7798194827703345
} | C20H26N2O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc... |
COc1cc(C(=O)OCC(=O)N2CCCC2=O)cc(OC)c1C | {
"ESOL (logS)": -5.966592400000001,
"LogP": 1.31802,
"Molecular Weight": 321.32900000000006,
"QED": 0.7607726786369747
} | C16H19NO6 | ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[10*]N1CCCC1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[10*]N1CCCC1=O', ['1', '10']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)c([16*])c1', ['6', '16... |
CNc1ccc(C(=O)NC(C)c2ccccc2)cc1 | {
"ESOL (logS)": -6.1410236000000005,
"LogP": 3.2193000000000014,
"Molecular Weight": 254.33300000000003,
"QED": 0.8792212612674332
} | C16H18N2O | ['[5*]NC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CCC1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -5.977113,
"LogP": 2.5061800000000005,
"Molecular Weight": 300.358,
"QED": 0.801039538440291
} | C17H20N2O3 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
CCCN(CCC)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21 | {
"ESOL (logS)": -12.683041600000001,
"LogP": 2.562900000000001,
"Molecular Weight": 474.58300000000014,
"QED": 0.43422637339902176
} | C23H30N4O5S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)CCC[8*]', '[9*]n1... |
CCOc1ccccc1NC(=O)CCn1cncn1 | {
"ESOL (logS)": -6.5723693999999995,
"LogP": 1.7055999999999998,
"Molecular Weight": 260.29699999999997,
"QED": 0.8579990684061355
} | C13H16N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1 | {
"ESOL (logS)": -8.095054900000001,
"LogP": 2.0043899999999994,
"Molecular Weight": 377.4660000000001,
"QED": 0.5694563542147361
} | C18H23N3O4S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(CC1CCCCC1)NCCCN1CCOCC1 | {
"ESOL (logS)": -6.811125199999999,
"LogP": 1.7953,
"Molecular Weight": 268.40099999999995,
"QED": 0.7468706208837409
} | C15H28N2O2 | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCOc1ccc(NC(=O)C(C)NC(C)=O)cc1F | {
"ESOL (logS)": -5.9365106,
"LogP": 1.6874999999999998,
"Molecular Weight": 268.288,
"QED": 0.8535402531222841
} | C13H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
Cc1cnn(CCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 | {
"ESOL (logS)": -4.931839,
"LogP": 2.3490599999999997,
"Molecular Weight": 288.376,
"QED": 0.8043417387838079
} | C14H16N4OS | ['[9*]n1cc(C)cn1', '[8*]CC[8*]', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1'] | [['[8*]CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]CC[8*]', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', ['8', '14']]] |
COc1ccc(C2NC(=O)NC3=C2C(=O)OC3)cc1OC | {
"ESOL (logS)": -3.9449229999999997,
"LogP": 0.8685999999999999,
"Molecular Weight": 290.27500000000003,
"QED": 0.8066978141885784
} | C14H14N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1NC(=O)NC2=C1C(=O)OC2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1NC(=O)NC2=C1C(=O)OC2', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CS(=O)(=O)N1CCCCC1C(=O)NCC(O)c1ccco1 | {
"ESOL (logS)": -5.192828800000001,
"LogP": 0.24330000000000085,
"Molecular Weight": 316.3790000000001,
"QED": 0.8105633829414173
} | C13H20N2O5S | ['[12*]S(C)(=O)=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
Cc1n[nH]c(C)c1CC(=O)Nc1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.8609636,
"LogP": 1.1834399999999998,
"Molecular Weight": 297.322,
"QED": 0.7527419756570122
} | C14H15N7O | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CN(C)C(=O)CN(CC(F)(F)F)C(=O)Cc1cn2ccsc2n1 | {
"ESOL (logS)": -6.262732,
"LogP": 1.4173999999999993,
"Molecular Weight": 348.34999999999997,
"QED": 0.8211222505370428
} | C13H15F3N4O2S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
Cc1nc(C2CCCN(C(=O)CC(C)n3cccc3)C2)no1 | {
"ESOL (logS)": -5.942940200000001,
"LogP": 2.5368200000000005,
"Molecular Weight": 302.37800000000004,
"QED": 0.8703284038190117
} | C16H22N4O2 | ['[14*]c1noc(C)n1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CC([8*])C', '[9*]n1cccc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC([8*])C', '[9*]n1cccc1', ['8', '9']], ['[14*]c1noc(C)n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -7.7315514000000025,
"LogP": 6.302500000000003,
"Molecular Weight": 468.22200000000015,
"QED": 0.3380933316458644
} | C19H10Cl2F3N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)C=Nc1c(Cl)ncnc1O2', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C=Nc1c(Cl)ncnc1O2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
c1csc(CCC2CCCCN2Cc2noc(C3CC3)n2)c1 | {
"ESOL (logS)": -8.4355936,
"LogP": 3.9958000000000027,
"Molecular Weight": 317.458,
"QED": 0.8074935507093827
} | C17H23N3OS | ['[14*]c1cccs1', '[8*]CC[8*]', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[8*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[8*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCCCOC(=O)c1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 | {
"ESOL (logS)": -6.743702599999999,
"LogP": 1.7636999999999998,
"Molecular Weight": 303.318,
"QED": 0.5570115677125489
} | C15H17N3O4 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
N#Cc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)c1 | {
"ESOL (logS)": -9.832655000000003,
"LogP": 1.32458,
"Molecular Weight": 562.6080000000003,
"QED": 0.21619049799235474
} | C27H26N6O6S | ['[16*]c1cccc(C#N)c1', '[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', '[6*]C([6*])=O', '[14*]c1ncncc1[16*]', '[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['5', '15']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1ncncc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2cccc... |
CCOC(=O)c1csc(CNC(=O)C(C)(C)CC)n1 | {
"ESOL (logS)": -7.1416482,
"LogP": 2.3722000000000003,
"Molecular Weight": 284.381,
"QED": 0.8142950311224646
} | C13H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCOC(=O)c1sc2ncn(CC(=O)OC)c(=O)c2c1C | {
"ESOL (logS)": -4.899207800000001,
"LogP": 1.11612,
"Molecular Weight": 310.3310000000001,
"QED": 0.7863316751255109
} | C13H14N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc2sc([14*])c(C)c2c1=O', '[1*]C(=O)C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cnc2sc([14*])c(C)c2c1=O', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc([14*])c(C)c2c1=O', ['8', '9']]] |
N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCc4ccccc43)CC2)nc1 | {
"ESOL (logS)": -5.751120200000002,
"LogP": 2.9733800000000015,
"Molecular Weight": 346.43400000000014,
"QED": 0.9275652842407579
} | C21H22N4O | ['[14*]c1ccc(C#N)cn1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[C@@H]1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[C@@H]1CCc2ccccc21', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C1CN(S(=O)(=O)c2cccc3cnccc23)CCN1 | {
"ESOL (logS)": -3.0200974,
"LogP": 0.3552999999999998,
"Molecular Weight": 291.33200000000005,
"QED": 0.8659300260431976
} | C13H13N3O3S | ['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']]] |
Cc1ccccc1Oc1ncccc1CNC(=O)CCn1ccnc1 | {
"ESOL (logS)": -8.653400600000001,
"LogP": 3.0853200000000003,
"Molecular Weight": 336.39500000000004,
"QED": 0.719736828824898
} | C19H20N4O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
O=C1c2ccccc2-c2nc(-c3ccccc3)cc(-c3cccc(O)c3)c21 | {
"ESOL (logS)": -6.5817498000000025,
"LogP": 5.332600000000004,
"Molecular Weight": 349.38900000000007,
"QED": 0.46834403711817374
} | C24H15NO2 | ['[14*]c1cc([16*])c2c(n1)-c1ccccc1C2=O', '[16*]c1ccccc1', '[16*]c1cccc(O)c1'] | [['[14*]c1cc([16*])c2c(n1)-c1ccccc1C2=O', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccccc1C2=O', '[16*]c1cccc(O)c1', ['16', '16']]] |
Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.5375070000000015,
"LogP": 3.1813200000000013,
"Molecular Weight": 385.36700000000013,
"QED": 0.7291887039368301
} | C16H14F3N3O3S | ['[14*]c1nccc([16*])c1C', '[3*]O[3*]', '[4*]CC(F)(F)F', '[8*]CS(=O)(=O)c1nc2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nccc([16*])c1C', ['3', '16']], ['[8*]CS(=O)(=O)c1nc2ccccc2[nH]1', '[14*]c1nccc([16*])c1C', ['8', '14']]] |
CC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C | {
"ESOL (logS)": -5.479162800000001,
"LogP": 3.2057200000000012,
"Molecular Weight": 268.31600000000003,
"QED": 0.8976481601342098
} | C16H16N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCCCCC2)c1 | {
"ESOL (logS)": -8.280866200000004,
"LogP": 3.844920000000003,
"Molecular Weight": 416.54300000000035,
"QED": 0.7426446806993872
} | C22H28N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']]] |
Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 | {
"ESOL (logS)": -11.394337400000003,
"LogP": 3.7723200000000014,
"Molecular Weight": 480.60900000000026,
"QED": 0.5690365642800332
} | C27H36N4O4 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', ... |
CCc1nc(CN2CCN(C(=O)CO)CC2)no1 | {
"ESOL (logS)": -3.453753,
"LogP": -0.7314999999999994,
"Molecular Weight": 254.28999999999996,
"QED": 0.7623899408462917
} | C11H18N4O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(C)[C@H](CNC(=O)N(C)Cc1ccc(O)cc1)N1CCOCC1 | {
"ESOL (logS)": -7.1547296000000005,
"LogP": 1.8904,
"Molecular Weight": 335.4480000000002,
"QED": 0.833182527976433
} | C18H29N3O3 | ['[4*]C[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[C@H]([4*])C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c1.Cl.Cl | {
"ESOL (logS)": -11.985743200000002,
"LogP": 2.8555600000000014,
"Molecular Weight": 430.4420000000002,
"QED": 0.4155691869359703
} | C17H33Cl2N3O3S | ['[3*]ON(CCCCCN)S(=O)(=O)c1c(C)cc(C)cc1C', '[4*]CCCN', 'Cl', 'Cl'] | [['[3*]ON(CCCCCN)S(=O)(=O)c1c(C)cc(C)cc1C', '[4*]CCCN', ['3', '4']]] |
COc1cc2c(cc1OCCCCN1CCN(CCCn3c4ccccc4c4ccccc43)CC1)N=C[C@@H]1CCCN1C2=O | {
"ESOL (logS)": -14.973401400000004,
"LogP": 5.990500000000006,
"Molecular Weight": 593.7719999999999,
"QED": 0.20005782497475197
} | C36H43N5O3 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])C(=O)N1CCC[C@H]1C=N2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2ccccc... |
CC(C)Cc1nc2oc3c(NCCO)ncnc3c2c2c1CCCC2 | {
"ESOL (logS)": -7.171722400000004,
"LogP": 3.252500000000002,
"Molecular Weight": 340.42700000000025,
"QED": 0.7415675057474509
} | C19H24N4O2 | ['[8*]CC(C)C', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCCC2', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCCC2', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nc2oc3c([14*])ncnc3c2c2c1CCCC2', ['8', '14']]] |
COc1ccc(NC(=O)c2cccc(Cl)c2N)cc1 | {
"ESOL (logS)": -5.4510356,
"LogP": 3.1831000000000005,
"Molecular Weight": 276.723,
"QED": 0.8464184138304139
} | C14H13ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N', ['6', '16']]] |
CCOC(=O)c1c(CN(C)C)n(C)c2c(O)c(N=NC(N)=O)c3ccc(Br)cc3c12 | {
"ESOL (logS)": -8.545441200000003,
"LogP": 4.200300000000003,
"Molecular Weight": 476.3310000000002,
"QED": 0.422243088743142
} | C20H22BrN5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2c3cc(Br)ccc3c(N=NC(N)=O)c(O)c2n1C', '[4*]C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2c3cc(Br)ccc3c(N=NC(N)=O)c(O)c2n1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1c([16*])c2c3cc(Br)ccc3c(N=NC(N)=O)c(O)c2n1C', ['8', '14']]] |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(CCC#N)CC1 | {
"ESOL (logS)": -4.4030884,
"LogP": 0.24652000000000007,
"Molecular Weight": 297.384,
"QED": 0.8594033059999734
} | C12H19N5O2S | ['[12*]S(=O)(=O)c1c(C)n[nH]c1C', '[5*]N1CCN([5*])CC1', '[4*]CCC#N'] | [['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']]] |
CCOC1COCC1NC(=O)c1sc(OC)nc1C | {
"ESOL (logS)": -5.479495200000001,
"LogP": 0.9938199999999997,
"Molecular Weight": 286.353,
"QED": 0.8740064619851747
} | C12H18N2O4S | ['[4*]CC', '[3*]O[3*]', '[15*]C1COCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1nc(C)c([14*])s1', ['3', '14']], ['[3*]O[3*]', '[15*]C1COCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*]C1COCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']]] |
COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2F)c(OC)c1 | {
"ESOL (logS)": -7.036086000000003,
"LogP": 3.1502000000000026,
"Molecular Weight": 318.30000000000007,
"QED": 0.5030247816668406
} | C17H15FO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1F', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1F', ['7', '7']]] |
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -8.317821000000002,
"LogP": 3.234700000000002,
"Molecular Weight": 505.8000000000003,
"QED": 0.5774593117731881
} | C22H22BrClN4O3 | ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)[nH]c2ccc(Br)cc2c1=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)[nH]c2ccc(Br)cc2c1=O', ['8', '9']]] |
O=C(NCCc1ccccc1)N1CCN(C[C@H](O)C2CC2)CC1 | {
"ESOL (logS)": -6.7542206,
"LogP": 1.3271999999999997,
"Molecular Weight": 317.43300000000016,
"QED": 0.832085708889364
} | C18H27N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[C@@H]([8*])O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[15*]C1CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CCO)C(=O)CCc1c(C)nc2c(c(OC)nn2C)c1C | {
"ESOL (logS)": -7.4927022,
"LogP": 1.3671399999999994,
"Molecular Weight": 334.42,
"QED": 0.8269708480380151
} | C17H26N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C(=O)CC[8*]', '[14*]c1nn(C)c2nc(C)c([16*])c(C)c12', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nn(C)c2nc(C)c([16*])c(C)c12', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nn(C)c2nc(C)c([16*])c(C)c12', ['8', '16']]] |
CCCc1cnc(C(=O)/C=C/c2ccc(O)cc2)cn1 | {
"ESOL (logS)": -6.782963200000001,
"LogP": 3.030800000000001,
"Molecular Weight": 268.31600000000003,
"QED": 0.6684369989941867
} | C16H16N2O2 | ['[8*]CCC', '[14*]c1cnc([14*])cn1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1'] | [['[6*]C(=O)C=[7*]', '[14*]c1cnc([14*])cn1', ['6', '14']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]CCC', '[14*]c1cnc([14*])cn1', ['8', '14']]] |
CCOC(=O)C(C)Sc1nnc(NC(=O)c2cc(C)on2)s1 | {
"ESOL (logS)": -7.085119999999999,
"LogP": 2.1305199999999997,
"Molecular Weight": 342.40200000000004,
"QED": 0.48313755042943185
} | C12H14N4O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1'... |
COC(=O)[C@@H](CC(C)C)N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)OC1=O | {
"ESOL (logS)": -8.794101800000005,
"LogP": 5.376900000000005,
"Molecular Weight": 473.65400000000034,
"QED": 0.5128944279788538
} | C28H43NO5 | ['[3*]OC', '[1*]C(=O)[C@H]([8*])CC(C)C', '[10*]N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O'] | [['[1*]C(=O)[C@H]([8*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([8*])CC(C)C', '[10*]N1C[C@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)OC1=O', ['8', '10']]] |
Clc1cccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)c1 | {
"ESOL (logS)": -10.238933200000004,
"LogP": 4.809900000000004,
"Molecular Weight": 384.9510000000002,
"QED": 0.6368982624342103
} | C23H29ClN2O | ['[16*]c1cccc(Cl)c1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
N#CC(C(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.182429000000002,
"LogP": 4.047480000000003,
"Molecular Weight": 348.79300000000006,
"QED": 0.6042594714569931
} | C19H13ClN4O | ['[8*]CC(=O)C([8*])C#N', '[9*]n1ccc2ccc(Cl)cc21', '[14*]c1nc2ccccc2[nH]1'] | [['[8*]CC(=O)C([8*])C#N', '[9*]n1ccc2ccc(Cl)cc21', ['8', '9']], ['[8*]CC(=O)C([8*])C#N', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccc(F)c(Cl)c3)cc12 | {
"ESOL (logS)": -6.0295358000000014,
"LogP": 3.5498200000000013,
"Molecular Weight": 332.766,
"QED": 0.7701843362480756
} | C16H14ClFN4O | ['[16*]c1cnc2[nH]nc(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
CCN(CC)CCOc1ccccc1OCC(C)O | {
"ESOL (logS)": -9.1927718,
"LogP": 2.1668000000000007,
"Molecular Weight": 267.36899999999997,
"QED": 0.7443162086026766
} | C15H25NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(C)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']]] |
Cc1nc(C)c(CCC(=O)Nc2cccc(-c3cn[nH]c3)c2)c(=O)[nH]1 | {
"ESOL (logS)": -6.6491028000000005,
"LogP": 2.34814,
"Molecular Weight": 337.38300000000004,
"QED": 0.6645722863193091
} | C18H19N5O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
CCC(=O)N1CCc2ccc(NC(=O)NC3CCCCC3)cc2C1 | {
"ESOL (logS)": -6.002917800000002,
"LogP": 3.435500000000002,
"Molecular Weight": 329.4440000000002,
"QED": 0.892208989207619
} | C19H27N3O2 | ['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Oc1n[nH]c2c1C[NH+](Cc1ccccc1)CC2 | {
"ESOL (logS)": -2.5793991999999992,
"LogP": 0.25649999999999906,
"Molecular Weight": 230.291,
"QED": 0.6927817111398753
} | C13H16N3O+ | ['[5*][NH+]1CCc2[nH]nc(O)c2C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*][NH+]1CCc2[nH]nc(O)c2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC1CC1)C(=O)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.611055800000001,
"LogP": 2.587200000000001,
"Molecular Weight": 253.729,
"QED": 0.8073327250452326
} | C13H16ClNO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccccc1/C=C(/C(=O)OCc1cn2ccccc2c1C#N)c1ccccc1 | {
"ESOL (logS)": -9.697688800000002,
"LogP": 5.1035800000000044,
"Molecular Weight": 408.4570000000001,
"QED": 0.2528358087686203
} | C26H20N2O3 | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cn2ccccc2c1C#N'] | [['[1*]C(=O)C(=[7*])c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[7*]=Cc1ccccc1[16*]', '[1*]C(=O)C(=[7*])c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cn2ccccc2c1C#N', ['8', '16']]] |
O=C(COCC1CC1)Nc1ccc(N2CCOCC2)cn1 | {
"ESOL (logS)": -6.4988551999999995,
"LogP": 1.2832999999999997,
"Molecular Weight": 291.351,
"QED": 0.8552426798181961
} | C15H21N3O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C#N)Cn1c(-c2ccc(F)cc2)ccc(C#N)c1=O | {
"ESOL (logS)": -5.232026800000001,
"LogP": 2.685760000000001,
"Molecular Weight": 281.29,
"QED": 0.8680653615844149
} | C16H12FN3O | ['[8*]CC(C)C#N', '[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1'] | [['[8*]CC(C)C#N', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccccc1CC(=O)NCc1cccc(C#N)c1 | {
"ESOL (logS)": -6.5422688,
"LogP": 2.4257800000000005,
"Molecular Weight": 280.327,
"QED": 0.9145721773174224
} | C17H16N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
N#Cc1ccc(NC(=O)Nc2cccc(CO)c2)cc1 | {
"ESOL (logS)": -5.018771,
"LogP": 2.69458,
"Molecular Weight": 267.288,
"QED": 0.7988295355379522
} | C15H13N3O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc2c(=O)n(CC(=O)N(C)CCC(C)C)cnc12 | {
"ESOL (logS)": -6.5365526,
"LogP": 2.2094199999999997,
"Molecular Weight": 301.39,
"QED": 0.850554561136401
} | C17H23N3O2 | ['[9*]n1cnc2c(C)cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(C)cccc2c1=O', ['8', '9']]] |
O=c1ncn2nc(Sc3cccc(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.122134000000003,
"LogP": 5.867900000000002,
"Molecular Weight": 434.7350000000001,
"QED": 0.40454431719109596
} | C19H10Cl3N3OS | ['[14*]c1ccc2c([16*])c(=O)ncn2n1', '[11*]S[11*]', '[16*]c1cccc(Cl)c1', '[16*]c1c(Cl)cccc1Cl'] | [['[11*]S[11*]', '[14*]c1ccc2c([16*])c(=O)ncn2n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1', ['11', '16']], ['[14*]c1ccc2c([16*])c(=O)ncn2n1', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1 | {
"ESOL (logS)": -7.1966566000000025,
"LogP": 2.1592199999999995,
"Molecular Weight": 455.54000000000036,
"QED": 0.6305955793763154
} | C22H25N5O4S | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(S([12*])(=O)=O)cc2c1=O', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[9*]n1cnc2ccc(S([12*])(=O)=O)cc2c1=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(S([12*])(=O)=O)cc2c1=O', ['8', '9']]] |
CN(Cc1nc(-c2ccncc2)no1)c1ncnc2[nH]cnc12 | {
"ESOL (logS)": -5.021100000000001,
"LogP": 1.4342999999999997,
"Molecular Weight": 308.305,
"QED": 0.6027142056288982
} | C14H12N8O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1', '[14*]c1ncnc2[nH]cnc12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
FC(F)Oc1cccc2c1CCNC2c1ccccn1 | {
"ESOL (logS)": -5.347376199999999,
"LogP": 2.9181,
"Molecular Weight": 276.28599999999994,
"QED": 0.9356123799177805
} | C15H14F2N2O | ['[3*]OC(F)F', '[16*]c1cccc2c1CCNC2c1ccccn1'] | [['[3*]OC(F)F', '[16*]c1cccc2c1CCNC2c1ccccn1', ['3', '16']]] |
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C | {
"ESOL (logS)": -8.784301600000001,
"LogP": 4.382820000000003,
"Molecular Weight": 334.37500000000006,
"QED": 0.4941553867148033
} | C20H18N2O3 | ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[6*]C(=O)C(=C)C', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COCCn1cc(-c2ccc(O)cc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O | {
"ESOL (logS)": -8.430000400000003,
"LogP": 2.774300000000001,
"Molecular Weight": 504.54700000000037,
"QED": 0.3696792618041743
} | C26H28N6O5 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cc([16*])c1=O', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2ncccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])cc([16*])c1=O', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cc([16*])c1=O', ['8', '9']], ['[9*]n1c(=O)[nH]c2ncccc21', '[5*]N1CCC([15*])CC1', ['9', '15']... |
CCOc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1F | {
"ESOL (logS)": -7.403060600000002,
"LogP": 3.493140000000002,
"Molecular Weight": 321.35200000000003,
"QED": 0.9150743793863216
} | C16H20FN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8'... |
CC(C)NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O | {
"ESOL (logS)": -6.202656400000001,
"LogP": 3.0439000000000007,
"Molecular Weight": 303.3870000000001,
"QED": 0.8107450774078588
} | C15H17N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)NC(=O)CNc1cccc(NC(=O)c2ccccc2)c1 | {
"ESOL (logS)": -7.626089,
"LogP": 2.875400000000001,
"Molecular Weight": 311.38500000000005,
"QED": 0.7680363830596726
} | C18H21N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', ... |
CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1 | {
"ESOL (logS)": -7.509426600000001,
"LogP": 2.9380200000000007,
"Molecular Weight": 384.2700000000001,
"QED": 0.7329821077228025
} | C17H22BrNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1C', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC1=CCN(S(=O)(=O)c2cccc(C(=O)N3CCCN(C)CC3)c2)CC1 | {
"ESOL (logS)": -5.2737120000000015,
"LogP": 1.805,
"Molecular Weight": 377.5100000000003,
"QED": 0.7539714653445929
} | C19H27N3O3S | ['[5*]N1CC=C(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN(C)CC1', ['1', '5']], ['[5*]N1CC=C(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
O/N=C1/Nc2ccccc2C(=S)N2CSCC12 | {
"ESOL (logS)": -2.3178766,
"LogP": 1.9502,
"Molecular Weight": 265.36299999999994,
"QED": 0.4264160185426645
} | C11H11N3OS2 | ['O/N=C1/Nc2ccccc2C(=S)N2CSCC12'] | [] |
COc1c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c(Br)c2occc12 | {
"ESOL (logS)": -8.436581400000001,
"LogP": 5.459000000000003,
"Molecular Weight": 407.6470000000001,
"QED": 0.4607528331489033
} | C18H12BrClO4 | ['[3*]OC', '[16*]c1c(O)c(Br)c2occc2c1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1c(O)c(Br)c2occc2c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1c(O)c(Br)c2occc2c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
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