smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
c1ccc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1 | {
"ESOL (logS)": -4.913332,
"LogP": 2.1889000000000003,
"Molecular Weight": 280.375,
"QED": 0.8624832182599977
} | C17H20N4 | ['[14*]c1ccccn1', '[5*]N1CCC2(C1)CN([5*])C2', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N1CCC2(C1)CN([5*])C2', ['4', '5']], ['[5*]N1CCC2(C1)CN([5*])C2', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1 | {
"ESOL (logS)": -8.591657200000004,
"LogP": 4.478400000000004,
"Molecular Weight": 412.9460000000001,
"QED": 0.6196030386120398
} | C21H21ClN4OS | ['[5*]N(C)C', '[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncn(C)c1[14*]', '[11*]S[11*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', ['6', '15']], ['[11*]S[11*]', '[14*]c1ncn(C)c1[14*]', ['11', '14']], ['[11*]S[11*]', '[14*]c1ccc(Cl)cn1', ['11', '14']], ['[14*]c1ncn(C)c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccc([16... |
Cn1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)n1 | {
"ESOL (logS)": -8.3946166,
"LogP": 3.7638000000000025,
"Molecular Weight": 334.423,
"QED": 0.7208673701253099
} | C20H22N4O | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C1CCCO1)N1CCCC2(CCN(c3ccsc3)C2=O)C1 | {
"ESOL (logS)": -4.561272200000001,
"LogP": 2.2726000000000006,
"Molecular Weight": 334.4410000000001,
"QED": 0.8335779966918585
} | C17H22N2O3S | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1ccsc1', ['10', '16']]] |
CNc1ncc(S(=O)(=O)NCCCOC)cc1C | {
"ESOL (logS)": -6.723127199999999,
"LogP": 0.7465199999999996,
"Molecular Weight": 273.358,
"QED": 0.7164695430173962
} | C11H19N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1cnc([14*])c(C)c1', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(C)c1', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1cnc([14*])c(C)c1', ['5', '14']]] |
O=C(NCCc1cccs1)NCc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -8.4790624,
"LogP": 3.9135000000000026,
"Molecular Weight": 343.477,
"QED": 0.7127557971546106
} | C17H17N3OS2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]... |
Cc1cc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)[nH]n1 | {
"ESOL (logS)": -4.811653600000001,
"LogP": 3.099520000000002,
"Molecular Weight": 333.38000000000005,
"QED": 0.5364224497468604
} | C16H11N7S | ['[14*]c1cc(C)n[nH]1', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc2ccccc2n1'] | [['[14*]c1cc(C)n[nH]1', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccc2ccccc2n1', ['14', '14']]] |
C#CCOc1ccc2c(c1)C(=O)c1c-2c(OCC#C)nc2ccccc12 | {
"ESOL (logS)": -6.826196000000001,
"LogP": 3.470200000000002,
"Molecular Weight": 339.35,
"QED": 0.5343061868524114
} | C22H13NO3 | ['[4*]CC#C', '[3*]O[3*]', '[14*]c1nc2ccccc2c2c1-c1ccc([16*])cc1C2=O', '[3*]O[3*]', '[4*]CC#C'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccccc2c2c1-c1ccc([16*])cc1C2=O', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc2ccccc2c2c1-c1ccc([16*])cc1C2=O', ['3', '16']]] |
Cc1nn(C)c2c1C(c1ccc(C#N)cc1)C(C#N)=C(N)O2 | {
"ESOL (logS)": -3.0697262000000007,
"LogP": 1.8183799999999999,
"Molecular Weight": 291.3140000000001,
"QED": 0.8632139693879087
} | C16H13N5O | ['Cc1nn(C)c2c1C(c1ccc(C#N)cc1)C(C#N)=C(N)O2'] | [] |
Cc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cnn1C | {
"ESOL (logS)": -5.9237074,
"LogP": 1.59632,
"Molecular Weight": 339.35900000000004,
"QED": 0.672329550567357
} | C16H17N7O2 | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CCNS(=O)(=O)c1cc(-c2nnc(OC)c3ccccc23)ccc1C | {
"ESOL (logS)": -7.194669600000001,
"LogP": 2.912020000000001,
"Molecular Weight": 357.43500000000006,
"QED": 0.7592156771614702
} | C18H19N3O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[14*]c1nnc([14*])c2ccccc12', '[3*]OC'] | [['[3*]OC', '[14*]c1nnc([14*])c2ccccc12', ['3', '14']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[14*]c1nnc([14*])c2ccccc12', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
C#CCN(CC(F)(F)F)C(=O)c1cccc(-c2ccccn2)c1C | {
"ESOL (logS)": -7.056088600000002,
"LogP": 3.694720000000002,
"Molecular Weight": 332.32500000000005,
"QED": 0.8001461469293132
} | C18H15F3N2O | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[14*]c1ccccn1', '[16*]c1cccc([16*])c1C', ['14', '16']]] |
Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1 | {
"ESOL (logS)": -10.070971800000004,
"LogP": 3.8758200000000027,
"Molecular Weight": 516.6460000000004,
"QED": 0.5055684331173348
} | C29H36N6O3 | ['[14*]c1noc(C)n1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8... |
Clc1ccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc1 | {
"ESOL (logS)": -7.512692800000002,
"LogP": 4.574600000000003,
"Molecular Weight": 337.8540000000001,
"QED": 0.7552328882436361
} | C20H20ClN3 | ['[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCC(CO)Nc1ccnc2cc(Cl)ccc12 | {
"ESOL (logS)": -5.9592498,
"LogP": 3.0710000000000006,
"Molecular Weight": 250.72899999999998,
"QED": 0.8766898879410527
} | C13H15ClN2O | ['[4*]C(CC)CO', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
CCOC(=O)C1=C(N)Oc2c(ccc(O)c2C)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 | {
"ESOL (logS)": -8.029433600000003,
"LogP": 3.6381400000000026,
"Molecular Weight": 471.51700000000017,
"QED": 0.4268423054915211
} | C26H25N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2c(ccc(O)c2C)C1c1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', '[9*]n1ccnc1'] | [['[1*]C(=O)C1=C(N)Oc2c(ccc(O)c2C)C1c1c(C)nn([9*])c1[14*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[9*]n1ccnc1', '[1*]C(=O)C1=C(N)Oc2c(ccc(O)c2C)C1c1c(C)nn([9*])c1[14*]', ['9', '14']], ['[1*]C(=O)C1=C(N)Oc2c(ccc(O)c2C)C1c1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1.O=S(=O)([O-])c1ccccc1 | {
"ESOL (logS)": -17.287159000000006,
"LogP": 8.816600000000006,
"Molecular Weight": 777.8550000000002,
"QED": 0.11876716657945804
} | C43H50Cl2N2O5S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])([15*])C1', '[4*]CC[8*]', '[5*][N+]12CCC([15*])(CC1)CC2', '[16*]c1ccccc1', '[16*]c1ccc(Cl)c(Cl)c1', 'O=S(=O)([O-])c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*][N+]12CCC([15*])(CC1)CC2', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8... |
CCc1nnc(C2CCN(C(=O)NCc3ccc(F)cc3)CC2)s1 | {
"ESOL (logS)": -6.7275154000000015,
"LogP": 3.328800000000002,
"Molecular Weight": 348.44700000000006,
"QED": 0.9219340649357117
} | C17H21FN4OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc(C)cc1Nc1cc(C(=O)N2CCCCC2)nc(C)n1 | {
"ESOL (logS)": -6.701843600000001,
"LogP": 3.4717400000000014,
"Molecular Weight": 340.4270000000001,
"QED": 0.9228871052733972
} | C19H24N4O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(C)n1', ['6', '14']]] |
C[C@@H]1CCC[C@@]2(CSC(NC3C(C)(C)C3(C)C)=[NH+]2)C1 | {
"ESOL (logS)": -3.4112588000000006,
"LogP": 2.1429,
"Molecular Weight": 281.48900000000003,
"QED": 0.770050280963982
} | C16H29N2S+ | ['[5*]NC1=[NH+][C@]2(CCC[C@@H](C)C2)CS1', '[15*]C1C(C)(C)C1(C)C'] | [['[5*]NC1=[NH+][C@]2(CCC[C@@H](C)C2)CS1', '[15*]C1C(C)(C)C1(C)C', ['5', '15']]] |
Cc1cccc(C2(C(=O)NC(C)CO)CCCCC2)c1 | {
"ESOL (logS)": -5.940600000000001,
"LogP": 2.693920000000001,
"Molecular Weight": 275.392,
"QED": 0.8873322378236044
} | C17H25NO2 | ['[16*]c1cccc(C)c1', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[15*]C1([15*])CCCCC1', '[16*]c1cccc(C)c1', ['15', '16']]] |
COC(=O)[C@H](NC(C)C)c1cnn(C)c1C | {
"ESOL (logS)": -4.393400999999999,
"LogP": 0.9406199999999996,
"Molecular Weight": 225.29199999999997,
"QED": 0.7748006783788687
} | C11H19N3O2 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1cnn(C)c1C'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
C[C@@H]1c2ccc(O)c(O)c2OC(=O)[C@H]1CC(=O)NCCC1=c2cc(F)ccc2=[NH+]C1 | {
"ESOL (logS)": -5.091356000000002,
"LogP": -0.6632999999999989,
"Molecular Weight": 413.4250000000002,
"QED": 0.2955652381378778
} | C22H22FN2O5+ | ['[15*][C@@H]1C(=O)Oc2c(ccc(O)c2O)[C@H]1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC1=c2cc(F)ccc2=[NH+]C1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=c2cc(F)ccc2=[NH+]C1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C(=O)Oc2c(ccc(O)c2O)[C@H]1C', ['8', '15']]] |
C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 | {
"ESOL (logS)": -8.131311000000004,
"LogP": 5.386780000000004,
"Molecular Weight": 344.4580000000001,
"QED": 0.6371566957862242
} | C23H24N2O | ['[5*]N1[C@H](C)CC[C@H]1C', '[4*]CC[8*]', '[14*]c1cc2cc([16*])ccc2o1', '[16*]c1ccc(C#N)cc1'] | [['[4*]CC[8*]', '[5*]N1[C@H](C)CC[C@H]1C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cc2cc([16*])ccc2o1', ['8', '14']], ['[14*]c1cc2cc([16*])ccc2o1', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
S=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1 | {
"ESOL (logS)": -4.3016126,
"LogP": 2.5253999999999994,
"Molecular Weight": 288.163,
"QED": 0.8316459846462453
} | C9H7Cl2N5S | ['[5*]NC(=S)Nn1cnnc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[5*]NC(=S)Nn1cnnc1', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']]] |
COc1cccc(S(=O)(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1 | {
"ESOL (logS)": -7.344413600000001,
"LogP": 4.158600000000003,
"Molecular Weight": 342.33799999999997,
"QED": 0.8379387349295573
} | C16H13F3O3S | ['[3*]OC', '[16*]c1ccc(/C=C/S(=O)(=O)c2cccc([16*])c2)cc1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc(/C=C/S(=O)(=O)c2cccc([16*])c2)cc1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(/C=C/S(=O)(=O)c2cccc([16*])c2)cc1', ['8', '16']]] |
CC(C)NC(=O)Nc1cccc(C(=O)OCC2CC2)c1 | {
"ESOL (logS)": -6.676762200000001,
"LogP": 2.7833000000000014,
"Molecular Weight": 276.336,
"QED": 0.8125431671897156
} | C15H20N2O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']],... |
Cc1cc(C)n(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1 | {
"ESOL (logS)": -3.8912146000000005,
"LogP": 1.6601399999999995,
"Molecular Weight": 482.4720000000002,
"QED": 0.5008960448666049
} | C23H23FN6O5 | ['[9*]n1nc(C)cc1C', '[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31'] | [['[9*]n1nc(C)cc1C', '[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', ['9', '14']]] |
CC(=O)C(C)n1c(C(C)NC(=O)c2cccc(C)c2)nc2ccccc21 | {
"ESOL (logS)": -7.887494400000002,
"LogP": 3.9857200000000033,
"Molecular Weight": 349.4340000000001,
"QED": 0.7574714301594828
} | C21H23N3O2 | ['[8*]C(C)C(C)=O', '[9*]n1c([14*])nc2ccccc21', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[8*]C(C)C(C)=O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1C | {
"ESOL (logS)": -7.760424200000002,
"LogP": 3.7973200000000027,
"Molecular Weight": 369.3730000000001,
"QED": 0.6885860543586871
} | C20H19NO6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '... |
Cc1cc(C)cc(OCC(=O)OC2CCOC2=O)c1 | {
"ESOL (logS)": -5.079309599999999,
"LogP": 1.54094,
"Molecular Weight": 264.27699999999993,
"QED": 0.771877709160351
} | C14H16O5 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCOC1=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOC1=O', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']]] |
N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2)c1=O | {
"ESOL (logS)": -5.4420746,
"LogP": 2.33298,
"Molecular Weight": 372.30600000000004,
"QED": 0.7067854283948732
} | C18H11F3N4O2 | ['[9*]n1nc(C#N)c(=O)n([9*])c1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc(C#N)c(=O)n([9*])c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC1(C)Oc2ccc(NC(=O)NC(CCO)c3ccccc3)cc2O1 | {
"ESOL (logS)": -7.367482000000002,
"LogP": 3.4391000000000016,
"Molecular Weight": 342.39500000000004,
"QED": 0.7775318390960744
} | C19H22N2O4 | ['[16*]c1ccc2c(c1)OC(C)(C)O2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CCO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(C)(C)O2', ['5', '16']], ['[4*]C([8*])CCO', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1sc2cc(F)ccc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1 | {
"ESOL (logS)": -12.726117600000002,
"LogP": 5.267500000000006,
"Molecular Weight": 694.7729999999998,
"QED": 0.1981654767524056
} | C32H34F4N4O5S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2cc(F)ccc2c1[16*]', '[5*]N1CCC([15*])CC1', '[4*]CC(O)C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC(O)C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCc2c(c([14*])nn2[9*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1sc2cc(F)ccc2c1[16*]', ['6', '14']], ['[4*]CC(O)C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cc... |
Cc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1 | {
"ESOL (logS)": -8.2472232,
"LogP": 3.757220000000003,
"Molecular Weight": 279.383,
"QED": 0.6328989841522676
} | C19H21NO | ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc(C)cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1oc(-c2ccc(Br)cc2)cc1CO | {
"ESOL (logS)": -4.989343000000002,
"LogP": 3.5098200000000026,
"Molecular Weight": 267.12199999999996,
"QED": 0.9027537305511123
} | C12H11BrO2 | ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Br)cc1', '[8*]CO'] | [['[8*]CO', '[14*]c1cc([16*])c(C)o1', ['8', '16']], ['[14*]c1cc([16*])c(C)o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCC(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -13.862041200000004,
"LogP": 6.492200000000007,
"Molecular Weight": 612.8960000000002,
"QED": 0.17546321510254279
} | C37H60N2O5 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']... |
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | {
"ESOL (logS)": -4.419586400000002,
"LogP": 1.8957000000000002,
"Molecular Weight": 392.4670000000002,
"QED": 0.667213496992105
} | C22H29FO5 | ['[15*][C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C', '[6*]C(=O)CO'] | [['[6*]C(=O)CO', '[15*][C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C', ['6', '15']]] |
CCc1noc(CC)c1CNC(=O)N1CCC(C)CC1C | {
"ESOL (logS)": -6.3266702000000015,
"LogP": 3.129400000000002,
"Molecular Weight": 293.411,
"QED": 0.9275281574459263
} | C16H27N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(C)CC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(C)CC1C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
O=C(NO)c1cccc2c1CN(c1ccc3ccccc3n1)C2 | {
"ESOL (logS)": -4.6277094000000005,
"LogP": 2.8740000000000014,
"Molecular Weight": 305.33700000000005,
"QED": 0.5642339369205289
} | C18H15N3O2 | ['[6*]C(=O)NO', '[5*]N1Cc2cccc([16*])c2C1', '[14*]c1ccc2ccccc2n1'] | [['[5*]N1Cc2cccc([16*])c2C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[6*]C(=O)NO', '[5*]N1Cc2cccc([16*])c2C1', ['6', '16']]] |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCOCC4)c3)nc1-2 | {
"ESOL (logS)": -7.408840000000003,
"LogP": 2.6462000000000003,
"Molecular Weight": 461.5700000000003,
"QED": 0.6028866088682846
} | C25H31N7O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)C(C)(C)C2', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)C(C)(C)C2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)C(C)(C)C2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([1... |
O=C(CSc1ccc(-c2cccnc2)nn1)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -7.808547000000002,
"LogP": 3.879100000000001,
"Molecular Weight": 379.47000000000014,
"QED": 0.5301536977013083
} | C18H13N5OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1cccnc1', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(C(=O)Cc2nc3c(s2)CCCC3)cc1N | {
"ESOL (logS)": -6.1928768000000005,
"LogP": 3.0381,
"Molecular Weight": 302.39900000000006,
"QED": 0.6961729902380853
} | C16H18N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[6*]C(=O)C[8*]', '[14*]c1nc2c(s1)CCCC2'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']]] |
O=C(Nc1cccc(COCC(F)(F)C(F)F)c1)c1cnccn1 | {
"ESOL (logS)": -8.800253,
"LogP": 3.145900000000001,
"Molecular Weight": 343.28,
"QED": 0.7846821935117378
} | C15H13F4N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)C(F)F', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)C(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN(CC)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O | {
"ESOL (logS)": -7.5429714,
"LogP": 1.3296000000000001,
"Molecular Weight": 314.40700000000004,
"QED": 0.7613191786751474
} | C14H22N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1c... |
O=S(=O)(c1ccc(Br)c2ccccc12)n1cccn1 | {
"ESOL (logS)": -5.0591816000000005,
"LogP": 3.035800000000001,
"Molecular Weight": 337.19800000000004,
"QED": 0.7222508616411137
} | C13H9BrN2O2S | ['O=S(=O)(c1ccc(Br)c2ccccc12)n1cccn1'] | [] |
CCCN1CCN(C(=O)c2nc3cccnc3n(C)c2=O)CC1 | {
"ESOL (logS)": -3.932006400000001,
"LogP": 0.49629999999999996,
"Molecular Weight": 315.3770000000002,
"QED": 0.824508335220038
} | C16H21N5O2 | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nc2cccnc2n(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cccnc2n(C)c1=O', ['6', '14']]] |
Cc1ncsc1C(=O)N(C)Cc1cnn(C)c1 | {
"ESOL (logS)": -4.200075999999999,
"LogP": 1.4572200000000002,
"Molecular Weight": 250.32699999999997,
"QED": 0.8283031189022751
} | C11H14N4OS | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CN(CCc1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.191832200000002,
"LogP": 4.094800000000003,
"Molecular Weight": 324.211,
"QED": 0.9203428735946011
} | C15H15Cl2N3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(NC1CCCC2OCCC12)N(Cc1ccco1)Cc1ccco1 | {
"ESOL (logS)": -7.576808200000002,
"LogP": 3.5420000000000025,
"Molecular Weight": 344.4110000000001,
"QED": 0.9006739330347289
} | C19H24N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC2OCCC12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC2OCCC12', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14... |
N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCCN1CCOCC1 | {
"ESOL (logS)": -9.011949900000003,
"LogP": 4.165070000000003,
"Molecular Weight": 414.5090000000003,
"QED": 0.5143422039179465
} | C25H26N4O2 | ['[9*]n1cnc2oc([14*])c([16*])c2c1=N', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N1CCOCC1'] | [['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2oc([14*])c([16*])c2c1=N', ['8', '9']], ['[9*]n1cnc2oc([14*])c([16*])c2c1=N', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1cnc2oc([14*])c([16*])c2c1=N', '[16*]c1ccccc1', ['16', '16']]] |
C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2CO)CCCC1CO | {
"ESOL (logS)": -20.015412800000007,
"LogP": 5.650400000000008,
"Molecular Weight": 454.7840000000003,
"QED": 0.19550446101613014
} | C28H58N2O2+2 | ['[5*][N+]1(C)CCCC1[13*]', '[4*]CCCCCCCCCCCCCCCC[4*]', '[5*][N+]1(C)CCCC1[13*]', '[8*]CO', '[8*]CO'] | [['[4*]CCCCCCCCCCCCCCCC[4*]', '[5*][N+]1(C)CCCC1[13*]', ['4', '5']], ['[4*]CCCCCCCCCCCCCCCC[4*]', '[5*][N+]1(C)CCCC1[13*]', ['4', '5']], ['[8*]CO', '[5*][N+]1(C)CCCC1[13*]', ['8', '13']], ['[8*]CO', '[5*][N+]1(C)CCCC1[13*]', ['8', '13']]] |
O=C(Nc1cc(Cl)ccc1Cl)N1CCOCC1 | {
"ESOL (logS)": -3.8880620000000006,
"LogP": 2.857500000000001,
"Molecular Weight": 275.13500000000005,
"QED": 0.8558117923902353
} | C11H12Cl2N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']]] |
COCCCNC(=O)C(C)Oc1ccccc1Br | {
"ESOL (logS)": -8.208942,
"LogP": 2.3690999999999995,
"Molecular Weight": 316.19500000000005,
"QED": 0.7857871018756917
} | C13H18BrNO3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(C)=CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCC=C(C)C)cc3O)C2=O)c(O)c1 | {
"ESOL (logS)": -12.322685000000007,
"LogP": 6.617700000000007,
"Molecular Weight": 460.5700000000002,
"QED": 0.34204865896578773
} | C29H32O5 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1O', '[7*]=C1CCC(=[7*])C1=O', '[7*]=Cc1ccc([16*])cc1O', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1O', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1O', ['3', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']], ['[7*]=Cc1ccc([16*])cc1O', '[7*]=C1CCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCC(=[7*])... |
CCC(=O)Nc1ccc(OC)c(OCC2CCCO2)c1 | {
"ESOL (logS)": -7.320828199999999,
"LogP": 2.6015000000000006,
"Molecular Weight": 279.3359999999999,
"QED": 0.8693026102634571
} | C15H21NO4 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(NCc1ccccc1)c1ccc(C(=O)NCC2CNCCO2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.8240558,
"LogP": 1.9680999999999993,
"Molecular Weight": 467.4440000000002,
"QED": 0.5163343930928661
} | C22H24F3N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CNCCO1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CNCCO1', ['8', '1... |
C=CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCCC | {
"ESOL (logS)": -10.795972200000003,
"LogP": 3.675900000000002,
"Molecular Weight": 393.8960000000002,
"QED": 0.5011801288721408
} | C18H20ClN3O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6',... |
CNCCc1ccc(Oc2ccc(O)cc2)c(I)c1 | {
"ESOL (logS)": -7.7361824000000015,
"LogP": 3.551000000000002,
"Molecular Weight": 369.202,
"QED": 0.7925552319381037
} | C15H16INO2 | ['[5*]NC', '[4*]CC[8*]', '[16*]c1ccc([16*])c(I)c1', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]NC', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c(I)c1', ['8', '16']]] |
CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N2CCOCC2)CC1 | {
"ESOL (logS)": -12.394609400000002,
"LogP": 5.668600000000005,
"Molecular Weight": 600.5469999999999,
"QED": 0.2855483232259751
} | C30H35Cl2N5O4 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ncc([16*])c([16*])c2n1', '[16*]c1cc(Cl)c(O)c(Cl)c1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([16*])c([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ... |
Cc1cc(C)c(CNC(=O)c2sccc2C(C)C)c(=O)[nH]1 | {
"ESOL (logS)": -6.314556200000001,
"LogP": 3.1066400000000014,
"Molecular Weight": 304.4150000000001,
"QED": 0.9114244581005988
} | C16H20N2O2S | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']], ['[8*]C(C)C', '[14*]c1sccc1[16*]', ['8', '16']]] |
Cc1ccc(C#Cc2c(C(N)=O)nnn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -2.6687284,
"LogP": -1.3032799999999989,
"Molecular Weight": 358.354,
"QED": 0.4990899915483812
} | C17H18N4O5 | ['[9*]n1nnc([14*])c1C#Cc1ccc(C)cc1', '[6*]C(N)=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[6*]C(N)=O', '[9*]n1nnc([14*])c1C#Cc1ccc(C)cc1', ['6', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1nnc([14*])c1C#Cc1ccc(C)cc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
C/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 | {
"ESOL (logS)": -6.070677700000001,
"LogP": 2.393790000000001,
"Molecular Weight": 369.4500000000001,
"QED": 0.37212456209857336
} | C18H19N5O2S | ['C/C(=N\\NC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12'] | [] |
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.3328466000000025,
"LogP": 2.4073200000000003,
"Molecular Weight": 378.4250000000003,
"QED": 0.8865354324002375
} | C18H19FN2O4S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']]] |
NC(=O)c1c(F)ccc(OC(COC(=O)NCC(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F | {
"ESOL (logS)": -12.402741000000002,
"LogP": 4.430900000000003,
"Molecular Weight": 608.2700000000002,
"QED": 0.3018160513025152
} | C22H15BrF5N3O7 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1F', '[3*]O[3*]', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(=O)O', '[14*]c1nc([14*])c(Br)o1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1... |
CCn1cc(Cl)c(C(=O)Nc2ncn(Cc3ccccc3F)n2)n1 | {
"ESOL (logS)": -6.870555800000001,
"LogP": 2.5876,
"Molecular Weight": 348.76900000000006,
"QED": 0.7684053548417268
} | C15H14ClFN6O | ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc(Cl)c([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCCCNc1nc(-c2ccccn2)nc2c1CCN(C(C)=O)C2 | {
"ESOL (logS)": -6.834355200000001,
"LogP": 2.6552000000000007,
"Molecular Weight": 325.4160000000001,
"QED": 0.8558415195736704
} | C18H23N5O | ['[4*]CCCC', '[5*]N[5*]', '[5*]N1CCc2c([14*])nc([14*])nc2C1', '[14*]c1ccccn1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2c([14*])nc([14*])nc2C1', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2c([14*])nc([14*])nc2C1', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc2C1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(CSc1ccc2ccccc2c1)Nc1ncccn1 | {
"ESOL (logS)": -6.418453400000001,
"LogP": 3.3606000000000007,
"Molecular Weight": 295.367,
"QED": 0.749858563251359
} | C16H13N3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc2ccccc2c1', ['11', '16']]] |
COC(=O)Cc1csc(NC(=O)CSc2ccccc2F)n1 | {
"ESOL (logS)": -7.647441200000001,
"LogP": 2.7285000000000013,
"Molecular Weight": 340.401,
"QED": 0.6467764462931032
} | C14H13FN2O3S2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
CC(C)(C)OC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)C1 | {
"ESOL (logS)": -4.832067,
"LogP": 2.978200000000001,
"Molecular Weight": 338.355,
"QED": 0.8978354572180535
} | C12H17F3N4O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCCNc1ncnc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NC4CC4C)cc3)C2)c1F | {
"ESOL (logS)": -11.055358200000004,
"LogP": 3.7234000000000025,
"Molecular Weight": 441.55100000000016,
"QED": 0.6174829917057655
} | C24H32FN5O2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1F', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[15*]C1CC1C'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1F', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc([14*])c1F', ['5', '14']], ['[5*]... |
c1ccn(-c2ccc(-c3cc[nH]n3)cc2)c1 | {
"ESOL (logS)": -4.2258244000000005,
"LogP": 2.8674,
"Molecular Weight": 209.252,
"QED": 0.6913768311044844
} | C13H11N3 | ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(C)OC(=O)NCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -9.060954,
"LogP": 2.3737000000000004,
"Molecular Weight": 527.6650000000002,
"QED": 0.2129792569680797
} | C23H33N3O7S2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC#CCC[4*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCSC(C)(C)[C@@H]1[13*]', '[6*]C(=O)NO'] | [['[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*]O[3*]', '[4*]CC#CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCSC(C)(C)[C@@H]1[13*]', '[12... |
O=C(Nc1ccccc1F)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.087764400000001,
"LogP": 3.6347000000000014,
"Molecular Weight": 270.30699999999996,
"QED": 0.8591646961203838
} | C16H15FN2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]NC1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
CCCCCCc1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 | {
"ESOL (logS)": -11.477587000000003,
"LogP": 5.751800000000006,
"Molecular Weight": 380.31500000000005,
"QED": 0.5729537487316653
} | C20H23Cl2NO2 | ['[8*]CCCCCC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CCCCCC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCCNC(C#N)CCN1CC(C)OCC1CC | {
"ESOL (logS)": -7.374593399999999,
"LogP": 1.7675799999999997,
"Molecular Weight": 253.38999999999996,
"QED": 0.7509731390606639
} | C14H27N3O | ['[4*]CCC', '[5*]N[5*]', '[4*]CCC([4*])C#N', '[5*]N1CC(C)OCC1[13*]', '[8*]CC'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C#N', '[5*]N1CC(C)OCC1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CC(C)OCC1[13*]', ['8', '13']]] |
Cc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)N1CCN(C)CC1 | {
"ESOL (logS)": -5.535798800000001,
"LogP": 1.52562,
"Molecular Weight": 339.4610000000002,
"QED": 0.9030022335314942
} | C16H25N3O3S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']]] |
Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccco5)[nH]c4c3)nc12 | {
"ESOL (logS)": -5.1391734000000024,
"LogP": 3.5444400000000016,
"Molecular Weight": 330.35100000000006,
"QED": 0.534897345291485
} | C18H14N6O | ['[14*]c1nc2c(C)ncc(C)n2n1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[14*]c1ccco1'] | [['[14*]c1nc2ccc([16*])cc2[nH]1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nc2c(C)ncc(C)n2n1', '[14*]c1nc2ccc([16*])cc2[nH]1', ['14', '16']]] |
NC(=O)C(CNC(=O)CC1CCCC1)Cc1ccc(F)cc1 | {
"ESOL (logS)": -8.020268199999999,
"LogP": 2.166199999999999,
"Molecular Weight": 306.381,
"QED": 0.8100694936264533
} | C17H23FN2O2 | ['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]CC(C[8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -11.928629400000005,
"LogP": 5.517400000000005,
"Molecular Weight": 487.52700000000027,
"QED": 0.32751657114796207
} | C29H26FNO5 | ['[4*]CCC', '[3*]O[3*]', '[10*]N1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccc([16*])cc1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccc([16*])cc1', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(O)ccc1CNc1cccc2[nH]ccc12 | {
"ESOL (logS)": -6.268905200000001,
"LogP": 3.494200000000001,
"Molecular Weight": 268.31600000000003,
"QED": 0.6785153559308925
} | C16H16N2O2 | ['[3*]OC', '[16*]c1ccc(O)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc2[nH]ccc12'] | [['[3*]OC', '[16*]c1ccc(O)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1[16*]', ['8', '16']]] |
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC | {
"ESOL (logS)": -2.9892822000000008,
"LogP": 1.1155,
"Molecular Weight": 360.4060000000001,
"QED": 0.5376142352365747
} | C20H24O6 | ['[15*][C@H]1[C@H]2[C@@]3(C=C[C@H](O)[C@]2(C)C(=O)O3)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]2[C@@]3(C=C[C@H](O)[C@]2(C)C(=O)O3)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C', ['6', '15']]] |
COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3cccs3)n2)cc1 | {
"ESOL (logS)": -10.631013000000003,
"LogP": 6.998400000000005,
"Molecular Weight": 496.4550000000001,
"QED": 0.2986999996410215
} | C23H18BrN3OS2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2ccc(Br)cc2)=NN1c1nc([14*])cs1', '[14*]c1cccs1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1CC(c2ccc(Br)cc2)=NN1c1nc([14*])cs1', '[14*]c1cccs1', ['13', '14']], ['[13*]C1CC(c2ccc(Br)cc2)=NN1c1nc([14*])cs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(OC)cc(N(CC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -10.196788600000003,
"LogP": 4.841600000000004,
"Molecular Weight": 417.5130000000001,
"QED": 0.428616681699327
} | C24H27N5O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2n1', ['5', '16']], ['[14*]c1cnc2ccc([16*])cc2n1', ... |
COCC(NC(=O)c1cnn(-c2ccc(F)cc2)c1C)C(N)=O | {
"ESOL (logS)": -6.1504584,
"LogP": 0.5499199999999996,
"Molecular Weight": 320.32400000000007,
"QED": 0.811651097271482
} | C15H17FN4O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1ccc(CC(=O)N2CCCC2C(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -7.419852,
"LogP": 2.1380999999999997,
"Molecular Weight": 342.395,
"QED": 0.8729472331733599
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c... |
C=CCSc1c(C(C)C)cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -5.5787296,
"LogP": 2.0336999999999996,
"Molecular Weight": 305.403,
"QED": 0.640500080267556
} | C15H19N3O2S | ['[4*]CC=C', '[11*]S[11*]', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', '[8*]C(C)C'] | [['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['8', '16']], ['[11*]S[11*]', '[16*]c1cnc2c(c1[16*])c(=O)n(C)c(=O)n2C', ['11', '16']]] |
Cc1ccc(-c2nccn2CCCOc2cccnc2)o1 | {
"ESOL (logS)": -7.7954928,
"LogP": 3.315620000000002,
"Molecular Weight": 283.33099999999996,
"QED": 0.6511745217445609
} | C16H17N3O2 | ['[14*]c1ccc(C)o1', '[9*]n1ccnc1[14*]', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CCC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[14*]c1ccc(C)o1', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CN(C)C(=O)c1ccc(C(=O)NCCC(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.3247826,
"LogP": 1.9571999999999996,
"Molecular Weight": 345.44300000000015,
"QED": 0.8271325279058771
} | C19H27N3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc... |
CN(CC1CC1)C(=O)Cn1cnc(C2CCC2)cc1=O | {
"ESOL (logS)": -5.8520784,
"LogP": 1.3791999999999995,
"Molecular Weight": 275.35200000000003,
"QED": 0.8154680325310587
} | C15H21N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C | {
"ESOL (logS)": -7.6790822000000025,
"LogP": 3.2604000000000024,
"Molecular Weight": 389.5210000000002,
"QED": 0.8531388398527333
} | C20H27N3O3S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -8.065069200000003,
"LogP": -0.29649999999999777,
"Molecular Weight": 561.5910000000002,
"QED": 0.21227599918489556
} | C21H27N3O11S2 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@... |
O=C(Nc1cccc2c1CCC2)N1CCCC(c2nc[nH]n2)C1 | {
"ESOL (logS)": -4.624698799999999,
"LogP": 2.7049000000000003,
"Molecular Weight": 311.38899999999995,
"QED": 0.8952713058985814
} | C17H21N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2c1CCC2', '[5*]N1CCCC([15*])C1', '[14*]c1nc[nH]n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CCC2', ['5', '16']], ['[14*]c1nc[nH]n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1ccc(CNC(=O)Nc2nc3c(s2)COCC3)s1 | {
"ESOL (logS)": -5.348053800000001,
"LogP": 2.907420000000001,
"Molecular Weight": 309.41600000000005,
"QED": 0.9160948838836956
} | C13H15N3O2S2 | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
COc1cc2cc(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC | {
"ESOL (logS)": -13.149904000000006,
"LogP": 5.249400000000004,
"Molecular Weight": 515.6100000000004,
"QED": 0.21965864055452677
} | C30H33N3O5 | ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ... |
COc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 | {
"ESOL (logS)": -12.929599000000003,
"LogP": 6.220300000000006,
"Molecular Weight": 447.5500000000001,
"QED": 0.3903166493857108
} | C28H30FNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C([8*])CCC([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C([8*])CCC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C([8*])CCC([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])CCC([6*])=O', '[16*]c1ccccc1',... |
CCCOc1ccc(CNC(=O)C(C)NC(N)=O)cc1 | {
"ESOL (logS)": -7.0794,
"LogP": 1.1483999999999996,
"Molecular Weight": 279.34,
"QED": 0.6985518072313311
} | C14H21N3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)n(CCCNc2ncnc3c(C)nn(C)c23)n1 | {
"ESOL (logS)": -6.1201422,
"LogP": 1.9872599999999996,
"Molecular Weight": 299.38200000000006,
"QED": 0.7293237459563076
} | C15H21N7 | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncnc2c(C)nn(C)c12'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c(C)nn(C)c12', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
COc1ccc(-c2cnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -4.6940094000000006,
"LogP": 3.2851000000000017,
"Molecular Weight": 242.32199999999995,
"QED": 0.8076879301397851
} | C15H18N2O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cnc2n1CCCCC2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cnc2n1CCCCC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O | {
"ESOL (logS)": -2.8103274000000003,
"LogP": -0.5518999999999987,
"Molecular Weight": 262.26199999999994,
"QED": 0.5840201883910332
} | C10H18N2O6 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@H]1C[C@@H]1[15*]', '[5*]N(C)C', 'O=C(O)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[15*][C@@H]1C[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']]] |
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