Hugging Face's logo

Datasets:
Alan123
/
molecules_completed

Modalities:
Text
Formats:
parquet
Size:
1M - 10M
Libraries:
Datasets
Dask
Dataset card Data Studio Files
xet
Community
1
Dataset Viewer
Auto-converted to Parquet Duplicate
smiles
stringlengths
1
2.03k
properties
dict
formula
stringlengths
1
25
fragments
stringlengths
5
3.4k
connections
stringlengths
2
42k
OCCN=C(S)c1ccccc1
{ "ESOL (logS)": -3.7736509999999996, "LogP": 1.3553, "Molecular Weight": 181.26000000000002, "QED": 0.4117009404547524 }
C9H11NOS
['OCCN=C(S)c1ccccc1']
[]
CCN(CCO)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
{ "ESOL (logS)": -6.684076, "LogP": 1.0447, "Molecular Weight": 334.82500000000005, "QED": 0.8429916511428062 }
C13H19ClN2O4S
['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N(C)C']
[['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]]
COc1cccc2c(-c3ccncc3)cc(O)nc12
{ "ESOL (logS)": -4.451022600000002, "LogP": 3.0110000000000015, "Molecular Weight": 252.27300000000002, "QED": 0.7613211619299357 }
C15H12N2O2
['[3*]OC', '[16*]c1cc(O)nc2c([16*])cccc12', '[16*]c1ccncc1']
[['[3*]OC', '[16*]c1cc(O)nc2c([16*])cccc12', ['3', '16']], ['[16*]c1cc(O)nc2c([16*])cccc12', '[16*]c1ccncc1', ['16', '16']]]
NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)CC3)c2)cc1
{ "ESOL (logS)": -8.655451600000003, "LogP": 4.597600000000004, "Molecular Weight": 400.4780000000001, "QED": 0.6803612504063035 }
C25H24N2O3
['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1']
[['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]]
CCCCS(=O)(=O)N1CCCC1C(=O)NCCO
{ "ESOL (logS)": -6.1541148, "LogP": -0.3107999999999988, "Molecular Weight": 278.37399999999997, "QED": 0.6685656116881199 }
C11H22N2O4S
['[12*]S(=O)(=O)CCCC', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]]
CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
{ "ESOL (logS)": -8.243402600000001, "LogP": 3.0112000000000014, "Molecular Weight": 418.4430000000001, "QED": 0.7522702244579663 }
C16H16F2N2O5S2
['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC(F)(F)O2']
[['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(F)(F)O2', ['5', '16']]]
CC(COc1ccc(F)cc1)NC(=O)C1CCOc2ccccc21
{ "ESOL (logS)": -7.381665200000002, "LogP": 3.275500000000002, "Molecular Weight": 329.37100000000004, "QED": 0.9156742508928976 }
C19H20FNO3
['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)C1CCOc2ccccc21']
[['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]]
COCC(C)Nc1ncnc2c1cnn2-c1cccc(Cl)c1
{ "ESOL (logS)": -6.8851270000000016, "LogP": 2.915700000000001, "Molecular Weight": 317.7800000000001, "QED": 0.783527560037523 }
C15H16ClN5O
['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(Cl)c1']
[['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(Cl)c1', ['9', '16']]]
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2cc3ccccc3o2)c1
{ "ESOL (logS)": -10.135399000000003, "LogP": 4.396200000000003, "Molecular Weight": 463.51500000000016, "QED": 0.31188746664707045 }
C24H21N3O5S
['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)N/N=C(\\C)c1cc2ccccc2o1']
[['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)N/N=C(\\C)c1cc2ccccc2o1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]]
CCCCc1nnc(NC(=O)C2CCC(=O)N2)s1
{ "ESOL (logS)": -5.4333344, "LogP": 1.0977999999999999, "Molecular Weight": 268.342, "QED": 0.8371716061769113 }
C11H16N4O2S
['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']]]
C=CC(CC(O)c1ccc(O)cc1)c1cccc(O)c1
{ "ESOL (logS)": -7.019426600000001, "LogP": 3.491100000000001, "Molecular Weight": 270.328, "QED": 0.7287591548774865 }
C17H18O3
['[8*]C(O)CC([8*])C=C', '[16*]c1ccc(O)cc1', '[16*]c1cccc(O)c1']
[['[8*]C(O)CC([8*])C=C', '[16*]c1cccc(O)c1', ['8', '16']], ['[8*]C(O)CC([8*])C=C', '[16*]c1ccc(O)cc1', ['8', '16']]]
CN(Cc1ccccc1)C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12
{ "ESOL (logS)": -14.470664600000005, "LogP": 6.469200000000006, "Molecular Weight": 572.7530000000003, "QED": 0.1795665069301612 }
C37H40N4O2
['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]]
COC[C@H]1CC[C@H](NC(=O)[C@@H]2CNC[C@H](C(=O)N(c3cc(OC)c(C(C)C)cn3)C3CC3)[C@@H]2O)CC1
{ "ESOL (logS)": -10.359414200000003, "LogP": 2.2269000000000014, "Molecular Weight": 502.65600000000035, "QED": 0.4746095911359548 }
C27H42N4O5
['[3*]OC', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])[C@@H]1O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[14*]c1cc([16*])c([16*])cn1', '[3*]OC', '[8*]C(C)C', '[15*]C1CC1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[5*]N([5*])[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])[C@@H]1O', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])[C@@H]1O', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]C(C)C', '[14*]c1cc([16*])c([16*])cn1', ['8', '16']]]
CSc1ncccc1C(=O)NC(C)c1ccc2c(c1)OCO2
{ "ESOL (logS)": -6.2701844000000015, "LogP": 3.023200000000002, "Molecular Weight": 316.3820000000001, "QED": 0.8786622876767395 }
C16H16N2O3S
['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]]
O=C(COc1ccc(F)cc1)N(CC1=CC=CC2N=CC=C12)C1CC1
{ "ESOL (logS)": -8.1147614, "LogP": 3.0711000000000013, "Molecular Weight": 338.3820000000001, "QED": 0.7998675394591758 }
C20H19FN2O2
['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]CC1=CC=CC2N=CC=C12', '[15*]C1CC1']
[['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC1=CC=CC2N=CC=C12', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]]
COc1ccccc1-n1cc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)cn1
{ "ESOL (logS)": -8.782488600000002, "LogP": 3.646720000000003, "Molecular Weight": 419.52500000000015, "QED": 0.6623545371115822 }
C25H29N3O3
['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccccc1C']
[['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1[16*]', ['9', '16']]]
CC(=O)c1ccc(OC2CCCCC2n2ccnc2)cc1
{ "ESOL (logS)": -6.5975178, "LogP": 3.6484000000000023, "Molecular Weight": 284.3589999999999, "QED": 0.8049386100445829 }
C17H20N2O2
['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCCC1[15*]', '[9*]n1ccnc1']
[['[3*]O[3*]', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[15*]C1CCCCC1[15*]', ['9', '15']]]
Cc1noc(C)c1COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1
{ "ESOL (logS)": -9.516983600000003, "LogP": 4.172740000000003, "Molecular Weight": 386.47700000000015, "QED": 0.6552320057726913 }
C19H22N4O3S
['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(C)C']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]]
O=C(c1ccc2ccccc2n1)N1C[C@@H]2CNC[C@@H](C2)C1
{ "ESOL (logS)": -3.2676948, "LogP": 1.9162999999999997, "Molecular Weight": 281.35900000000004, "QED": 0.8683208924517374 }
C17H19N3O
['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', '[5*]N1C[C@@H]2CNC[C@@H](C2)C1']
[['[1*]C([6*])=O', '[5*]N1C[C@@H]2CNC[C@@H](C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]]
CCOc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21
{ "ESOL (logS)": -7.466417400000003, "LogP": 4.167800000000002, "Molecular Weight": 414.3070000000001, "QED": 0.6703098867930398 }
C19H20BrN5O
['[4*]CC', '[3*]O[3*]', '[13*]C1CC(c2ccccc2[16*])n2nc(N)nc2N1', '[16*]c1ccc(Br)cc1']
[['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1CC(c2ccccc2[16*])n2nc(N)nc2N1', ['3', '16']], ['[13*]C1CC(c2ccccc2[16*])n2nc(N)nc2N1', '[16*]c1ccc(Br)cc1', ['13', '16']]]
COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1
{ "ESOL (logS)": -9.737917800000002, "LogP": 2.645600000000001, "Molecular Weight": 468.57900000000024, "QED": 0.4945484910851333 }
C24H28N4O4S
['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[14*]c1ccco1']
[['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]]
Cc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
{ "ESOL (logS)": -5.322406000000001, "LogP": 2.868220000000001, "Molecular Weight": 277.32700000000006, "QED": 0.8005710655484665 }
C17H15N3O
['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nccnc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]]
CC1CC1C(=O)Nc1cccc(C(=O)Nc2nc(C(N)=O)cs2)c1
{ "ESOL (logS)": -6.4631992, "LogP": 2.0888, "Molecular Weight": 344.3960000000001, "QED": 0.770178871876096 }
C16H16N4O3S
['[15*]C1CC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[6*]C(N)=O']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]]
O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc(F)cc2F)CC1
{ "ESOL (logS)": -5.498292400000002, "LogP": 2.9711000000000016, "Molecular Weight": 435.8870000000002, "QED": 0.5607674559265305 }
C19H16ClF2N5OS
['[5*]N1CCN(C(=S)N/N=C2\\C(=O)Nc3ccc(Cl)cc32)CC1', '[16*]c1ccc(F)cc1F']
[['[5*]N1CCN(C(=S)N/N=C2\\C(=O)Nc3ccc(Cl)cc32)CC1', '[16*]c1ccc(F)cc1F', ['5', '16']]]
COc1cc(C2=C(c3ccccc3)C(O[SiH2]C(C)(C)C)CC2=O)cc(OC)c1OC
{ "ESOL (logS)": -10.033369000000004, "LogP": 4.283400000000004, "Molecular Weight": 426.58500000000026, "QED": 0.6186385621496701 }
C24H30O5Si
['[3*]OC', '[15*]C1CC(=O)C(c2cc([16*])c([16*])c([16*])c2)=C1c1ccccc1', '[3*]O[SiH2]C(C)(C)C', '[3*]OC', '[3*]OC']
[['[3*]O[SiH2]C(C)(C)C', '[15*]C1CC(=O)C(c2cc([16*])c([16*])c([16*])c2)=C1c1ccccc1', ['3', '15']], ['[3*]OC', '[15*]C1CC(=O)C(c2cc([16*])c([16*])c([16*])c2)=C1c1ccccc1', ['3', '16']], ['[3*]OC', '[15*]C1CC(=O)C(c2cc([16*])c([16*])c([16*])c2)=C1c1ccccc1', ['3', '16']], ['[3*]OC', '[15*]C1CC(=O)C(c2cc([16*])c([16*])c([16*])c2)=C1c1ccccc1', ['3', '16']]]
COCCc1nc(C)c([C@H](C)[NH2+][C@H]2[C@@H]3CCO[C@@H]3C2(C)C)s1
{ "ESOL (logS)": -7.2774292, "LogP": 2.07832, "Molecular Weight": 325.49800000000005, "QED": 0.870983871309155 }
C17H29N2O2S+
['[3*]OC', '[4*]CC[8*]', '[14*]c1nc(C)c([14*])s1', '[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[15*][C@H]1[C@@H]2CCO[C@@H]2C1(C)C']
[['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1[C@@H]2CCO[C@@H]2C1(C)C', ['5', '15']], ['[4*]CC[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*][C@H]([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]]
O=C(Cc1ccc[nH]1)NCc1cccnc1OCC(F)(F)F
{ "ESOL (logS)": -7.284440799999999, "LogP": 2.2096999999999998, "Molecular Weight": 313.27899999999994, "QED": 0.8590509729124224 }
C14H14F3N3O2
['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F']
[['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]]
CCCS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
{ "ESOL (logS)": -5.7879222, "LogP": 1.2635, "Molecular Weight": 287.40599999999995, "QED": 0.8296361956221635 }
C12H17NO3S2
['[12*]S(=O)(=O)CCC', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C#CCO)cs1']
[['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc(C#CCO)cs1', ['8', '14']]]
CC(CCn1ncc(-c2ccccc2)n1)(C(=O)NO)S(C)(=O)=O
{ "ESOL (logS)": -6.1896688, "LogP": 0.6439, "Molecular Weight": 338.3890000000001, "QED": 0.5901116808829296 }
C14H18N4O4S
['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1']
[['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[9*]n1ncc([14*])n1', ['8', '9']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['14', '16']]]
CC(=O)Nc1ccc(NC(=O)NCCCC(N)=O)cc1
{ "ESOL (logS)": -6.193694399999999, "LogP": 1.0319999999999996, "Molecular Weight": 278.31199999999995, "QED": 0.5826541190882728 }
C13H18N4O3
['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC(N)=O']
[['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]]
O=C(Nc1[nH]nc(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl
{ "ESOL (logS)": -6.6513463999999995, "LogP": 2.4764, "Molecular Weight": 454.712, "QED": 0.5677459971879191 }
C17H17BrClN5O3
['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])c1Br', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCCNC1=O', '[16*]c1ccccc1Cl']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1Br', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1Br', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]]
CCc1ccc(S(=O)(=O)NCc2cc(C(=O)OC)c(C)o2)cc1
{ "ESOL (logS)": -7.497639, "LogP": 2.4155200000000008, "Molecular Weight": 337.39700000000005, "QED": 0.8182518439007702 }
C16H19NO5S
['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[3*]OC']
[['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]]
Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC(C)C)cc2)s1
{ "ESOL (logS)": -7.690133400000001, "LogP": 2.8747200000000017, "Molecular Weight": 332.42900000000003, "QED": 0.8517313117487466 }
C16H20N4O2S
['[14*]c1nnc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]]
CCCCn1cc(C(=O)N(CC)CC)c(=O)c2c(N)cccc21
{ "ESOL (logS)": -7.7110394, "LogP": 2.8658, "Molecular Weight": 315.417, "QED": 0.833440362908416 }
C18H25N3O2
['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC']
[['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]]
Cc1oc(-c2ccco2)nc1Cc1nc(-c2ccc(C#N)cn2)no1
{ "ESOL (logS)": -6.323318400000002, "LogP": 3.150500000000002, "Molecular Weight": 333.307, "QED": 0.5590813101574498 }
C17H11N5O3
['[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1']
[['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]]
CCOC(=O)N1CCC(CN2C[C@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@H]3C2)CC1
{ "ESOL (logS)": -13.696265000000002, "LogP": 4.358600000000004, "Molecular Weight": 726.185, "QED": 0.252785805556993 }
C34H38ClF2N9O5
['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC(F)F']
[['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)F', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]]
CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\CO
{ "ESOL (logS)": -4.641383599999999, "LogP": 2.1576, "Molecular Weight": 250.338, "QED": 0.7546058168720226 }
C15H22O3
['[7*]=CC1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', '[7*]=CCO']
[['[7*]=CC1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CCO', ['7', '7']]]
N#C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)O
{ "ESOL (logS)": -4.5033156000000005, "LogP": 2.984980000000001, "Molecular Weight": 242.06099999999998, "QED": 0.6400109279422466 }
C10H5Cl2NO2
['[7*]=C(C#N)C(=O)O', '[7*]=Cc1ccc(Cl)c(Cl)c1']
[['[7*]=C(C#N)C(=O)O', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']]]
COc1ccc(Cc2ncc3c(n2)CCC3)cc1N
{ "ESOL (logS)": -4.665537199999999, "LogP": 2.1469, "Molecular Weight": 255.32099999999997, "QED": 0.8535942797043696 }
C15H17N3O
['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[8*]C[8*]', '[14*]c1ncc2c(n1)CCC2']
[['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1ncc2c(n1)CCC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]]
CCNC(=O)NCc1ccc(Oc2ccccc2OCC)nc1
{ "ESOL (logS)": -8.527083600000001, "LogP": 3.0917000000000012, "Molecular Weight": 315.3730000000001, "QED": 0.8233129445640237 }
C17H21N3O3
['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC']
[['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]]
CCN(Cc1ccccc1)C(=O)c1scnc1C1CC1
{ "ESOL (logS)": -7.437844000000002, "LogP": 3.682800000000002, "Molecular Weight": 286.40000000000003, "QED": 0.839694304050007 }
C16H18N2OS
['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1']
[['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]]
CCN(C(=O)c1cccc(OCc2cn3ccccc3n2)c1)C1CC1
{ "ESOL (logS)": -8.324337400000001, "LogP": 3.5378000000000025, "Molecular Weight": 335.4070000000001, "QED": 0.692112883339068 }
C20H21N3O2
['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1', '[15*]C1CC1']
[['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]]
COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
{ "ESOL (logS)": -7.894390400000002, "LogP": 4.705600000000002, "Molecular Weight": 396.75200000000007, "QED": 0.6408263790179682 }
C18H12ClF3N2O3
['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[9*]n1ncc(Cl)c([16*])c1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F']
[['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[9*]n1ncc(Cl)c([16*])c1=O', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ncc(Cl)c([16*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]]
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/Nc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C
{ "ESOL (logS)": -15.573073199999998, "LogP": 10.774039999999996, "Molecular Weight": 798.94, "QED": 0.0569390485442642 }
C50H46N4O6
['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[16*]c1cccc2c(N)cccc12', '[16*]c1cccc2c(N)cccc12']
[['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[16*]c1cccc2c(N)cccc12', ['5', '16']], ['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[16*]c1cccc2c(N)cccc12', ['5', '16']], ['[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', '[5*]N/C=C1\\C(=O)C(O)=C(C(C)C)c2cc(C)c([16*])c(O)c21', ['16', '16']]]
CC(C)c1ccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)cc1
{ "ESOL (logS)": -6.628029800000002, "LogP": 3.1593000000000018, "Molecular Weight": 328.334, "QED": 0.9228707995909294 }
C16H19F3N2O2
['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]]
COc1cc(NCCCCCCNC(C)C)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
{ "ESOL (logS)": -15.913337000000004, "LogP": 7.333220000000006, "Molecular Weight": 489.58200000000016, "QED": 0.26088971560213786 }
C27H34F3N3O2
['[3*]OC', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F']
[['[3*]OC', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]]
NC(=O)CSc1nnc(Sc2nc3ccccc3o2)s1
{ "ESOL (logS)": -6.4743314000000005, "LogP": 2.4079000000000006, "Molecular Weight": 324.41200000000003, "QED": 0.7199597255020705 }
C11H8N4O2S3
['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[14*]c1nc2ccccc2o1']
[['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]]
Cc1cc(N)c2ccc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)cc2n1
{ "ESOL (logS)": -5.686269600000001, "LogP": 4.208240000000002, "Molecular Weight": 372.43200000000013, "QED": 0.42017576948363544 }
C21H20N6O
['[16*]c1ccc2c(N)cc(C)nc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)cc(N)c2c1']
[['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(N)cc(C)nc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)cc(N)c2c1', ['5', '16']]]
O=C(O)c1nn(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc12
{ "ESOL (logS)": -7.854931200000002, "LogP": 3.6156000000000024, "Molecular Weight": 392.4360000000001, "QED": 0.5603320052650842 }
C21H16N2O4S
['[6*]C(=O)O', '[9*]n1nc([14*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1']
[['[6*]C(=O)O', '[9*]n1nc([14*])c2ccccc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['8', '16']]]
CCCCOc1ccc(C(=O)Nc2c[nH]nc2C)cc1
{ "ESOL (logS)": -7.6287548, "LogP": 3.1493200000000012, "Molecular Weight": 273.336, "QED": 0.7944173234430985 }
C15H19N3O2
['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]nc1C']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c[nH]nc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]]
O=C(CC1C=CCC1)N1CCN(C(=O)c2ccncc2)CC1
{ "ESOL (logS)": -4.803167800000001, "LogP": 1.7223000000000002, "Molecular Weight": 299.3740000000001, "QED": 0.7986639267479257 }
C17H21N3O2
['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccncc1']
[['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]]
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
{ "ESOL (logS)": -51.87706499999976, "LogP": -18.929020000000264, "Molecular Weight": 3997.7979999999884, "QED": 0.008445934890796012 }
C167H271N53O47S7
['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', '[6*]C(=O)O', '[8*][C@@H](C)O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*][C@@H](C)O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CO', '[8*]CC(C)C', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CCCCN', '[4*]CC[8*]', '[11*]SC', '[8*]CO', '[8*]C[8*]', '[14*]c1cnc[nH]1', '[8*]CCCCN', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CCCCN', '[8*][C@@H](C)O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CO', '[8*]CCCCN', '[8*][C@@H](C)CC', '[8*][C@@H](C)O', '[8*]CC(=O)O']
[['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['6', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[4*]CCC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CCCCN', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CCCCN', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[4*]CCC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CCCCN', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[4*]CCC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CCCCN', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]CC(=O)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC3=O)C(=O)NCC(=O)N[C@@H]([13*])C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC2=O', ['8', '13']], ['[8*]C[8*]', '[14*]c1cnc[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]]
CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1S(C)(=O)=O
{ "ESOL (logS)": -6.976449000000003, "LogP": 3.605680000000003, "Molecular Weight": 490.46300000000025, "QED": 0.6500409443474425 }
C22H17F3N4O4S
['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1S(C)(=O)=O']
[['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[14*]c1cc([16*])ccn1', ['10', '16']], ['[10*]N1C(=O)N(C)C([13*])C2=C1CCC2=O', '[16*]c1ccc(C#N)cc1S(C)(=O)=O', ['13', '16']]]
CC(C)NC(=O)N(C)c1ccc(OCC(N)=O)cc1
{ "ESOL (logS)": -5.5510276, "LogP": 1.1049, "Molecular Weight": 265.313, "QED": 0.8358242653321702 }
C13H19N3O3
['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O']
[['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']]]
CC(NC(=O)c1ccccc1N(C)C(=O)C1CC1)c1ccccc1F
{ "ESOL (logS)": -7.776852600000002, "LogP": 3.6895000000000024, "Molecular Weight": 340.39799999999997, "QED": 0.9023445570933751 }
C20H21FN2O2
['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccccc1F']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1F', ['8', '16']]]
COc1cc(Br)cc2cc(C(=O)N3CCOCC3)c(=O)oc12
{ "ESOL (logS)": -4.555729600000001, "LogP": 2.0364999999999993, "Molecular Weight": 368.1830000000002, "QED": 0.7592604141580713 }
C15H14BrNO5
['[3*]OC', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', '[1*]C([6*])=O', '[5*]N1CCOCC1']
[['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cc(Br)cc([16*])c2oc1=O', ['6', '16']]]
COc1cc(C(=O)N2CCOCC2)ccc1OC(C)C
{ "ESOL (logS)": -5.4994072, "LogP": 1.9548, "Molecular Weight": 279.336, "QED": 0.8450112544301529 }
C15H21NO4
['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]C(C)C']
[['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]]
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1
{ "ESOL (logS)": -13.845844, "LogP": 3.7581200000000017, "Molecular Weight": 540.6820000000002, "QED": 0.3222268187149333 }
C29H36N2O6S
['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1C']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1C', ['6', '16']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]]
Cc1cccc(-c2noc(C(=O)NCC3CCCO3)n2)c1
{ "ESOL (logS)": -5.4162844, "LogP": 1.95382, "Molecular Weight": 287.31899999999996, "QED": 0.9296852574363668 }
C15H17N3O3
['[16*]c1cccc(C)c1', '[14*]c1noc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]]
CC1CCCCN1C(=O)CN1CCN(c2ccc(F)cc2)C1=O
{ "ESOL (logS)": -5.463437000000001, "LogP": 2.4687, "Molecular Weight": 319.38000000000005, "QED": 0.8588873061026281 }
C17H22FN3O2
['[5*]N1CCCCC1C', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccc(F)cc1']
[['[1*]C(=O)C[8*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]]
COc1cccc(CN2CCc3ccc(NC(=O)CCc4ccc(C)cc4)cc3C2)c1O
{ "ESOL (logS)": -10.341854200000004, "LogP": 4.8388200000000055, "Molecular Weight": 430.54800000000023, "QED": 0.5631499709806057 }
C27H30N2O3
['[3*]OC', '[16*]c1cccc([16*])c1O', '[4*]C[8*]', '[5*]N1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1']
[['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2C1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1O', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]]
COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
{ "ESOL (logS)": -9.141058800000001, "LogP": 3.431400000000002, "Molecular Weight": 422.46400000000017, "QED": 0.4708566388416263 }
C22H23FN6O2
['[3*]OC', '[14*]c1nc2c([14*])nccn2c1[14*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CC(C)(C)CO', '[16*]c1ccc(F)cc1']
[['[3*]OC', '[14*]c1nc2c([14*])nccn2c1[14*]', ['3', '14']], ['[4*]CC(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1nc2c([14*])nccn2c1[14*]', '[14*]c1ccnc([14*])n1', ['14', '14']], ['[14*]c1nc2c([14*])nccn2c1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]]
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC#N
{ "ESOL (logS)": -9.641859800000006, "LogP": 7.936580000000009, "Molecular Weight": 437.71200000000033, "QED": 0.4197931963666728 }
C30H47NO
['[15*][C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=C)C', '[8*]CCC#N']
[['[8*]CCC#N', '[15*][C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=C)C', ['8', '15']]]
CCCOc1ccc(-c2nc(N)nc(C)c2C(N)=O)cc1
{ "ESOL (logS)": -6.0640865999999995, "LogP": 1.9219199999999996, "Molecular Weight": 286.335, "QED": 0.8734026959989443 }
C15H18N4O2
['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc(N)nc(C)c1[16*]', '[6*]C(N)=O']
[['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]]
Cc1nnc2sc(-c3ccc(N)cc3)nn12
{ "ESOL (logS)": -2.6503154, "LogP": 1.7434199999999997, "Molecular Weight": 231.28400000000002, "QED": 0.647598921550106 }
C10H9N5S
['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc(N)cc1']
[['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc(N)cc1', ['14', '16']]]
CCNC(=O)/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1
{ "ESOL (logS)": -7.735065000000003, "LogP": 4.181500000000003, "Molecular Weight": 445.60000000000025, "QED": 0.38519992926911295 }
C26H39NO5
['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C', '[7*]=C[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H]([15*])C/C=C/[C@@H](O)CC(=O)O1', '[3*]OC']
[['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=C[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H]([15*])C/C=C/[C@@H](O)CC(=O)O1', ['3', '15']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C', '[7*]=C[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H]([15*])C/C=C/[C@@H](O)CC(=O)O1', ['7', '7']]]
Cc1cc(NCC2CCN(S(C)(=O)=O)CC2)nc(C(C)(C)C)n1
{ "ESOL (logS)": -5.8796492, "LogP": 2.1660199999999996, "Molecular Weight": 340.4930000000001, "QED": 0.9089580942349438 }
C16H28N4O2S
['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', '[8*]C(C)(C)C']
[['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]]
Cc1ccc[nH]c1=NS(=O)(=O)c1cnc(N)nc1
{ "ESOL (logS)": -2.4933471999999997, "LogP": -0.015080000000000093, "Molecular Weight": 265.298, "QED": 0.7919097863939611 }
C10H11N5O2S
['Cc1ccc[nH]c1=NS(=O)(=O)c1cnc(N)nc1']
[]
CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
{ "ESOL (logS)": -9.194740600000003, "LogP": 2.6286999999999994, "Molecular Weight": 576.5580000000003, "QED": 0.17879800534965087 }
C30H28N2O10
['[15*]C1CC2CCC(C1[15*])N2C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', '[6*]C([6*])=O', '[16*]c1cccc(O)c1[16*]', '[6*]C(=O)O']
[['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1[15*])N2C', ['3', '15']], ['[5*]N[5*]', '[15*]C1CC2CCC(C1[15*])N2C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc(O)c1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', ['6', '16']]]
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
{ "ESOL (logS)": -41.22300580000001, "LogP": 7.113800000000014, "Molecular Weight": 1249.889, "QED": 0.030983578577835548 }
C55H84Cl3N9O11S3
['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*][C@@H](C)C(N)=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1']
[['[1*]C(=O)CCCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H](C)C(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]]
CN(C)c1cc(CC2CCN(c3cnccn3)C2)ncn1
{ "ESOL (logS)": -5.0500834, "LogP": 1.4016, "Molecular Weight": 284.36699999999996, "QED": 0.8456696859132161 }
C15H20N6
['[5*]N(C)C', '[14*]c1cc([14*])ncn1', '[8*]C[8*]', '[5*]N1CCC([15*])C1', '[14*]c1cnccn1']
[['[5*]N(C)C', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCC([15*])C1', '[14*]c1cnccn1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]]
CC(C)C(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O
{ "ESOL (logS)": -8.570249000000002, "LogP": 2.7383000000000006, "Molecular Weight": 477.60000000000036, "QED": 0.6825513724948186 }
C25H37F2N5O2
['[8*]C(F)(F)C(C)C', '[5*]N1CC(C)(C)c2cnc([14*])cc21', '[1*]C(=O)C[4*]', '[5*]N1C[C@@H](C)NC[C@@H]1[13*]', '[8*]C[8*]', '[10*]N1CCCC1=O']
[['[1*]C(=O)C[4*]', '[5*]N1CC(C)(C)c2cnc([14*])cc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C[C@@H](C)NC[C@@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[5*]N1C[C@@H](C)NC[C@@H]1[13*]', ['8', '13']], ['[8*]C(F)(F)C(C)C', '[5*]N1CC(C)(C)c2cnc([14*])cc21', ['8', '14']]]
CN(CCOc1ccc(F)cc1)Cc1nnnn1-c1ccccc1
{ "ESOL (logS)": -8.1103366, "LogP": 2.3122, "Molecular Weight": 327.363, "QED": 0.6664335518724727 }
C17H18FN5O
['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1']
[['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]]
O=C1C2CN(c3cccnc3)CC2CN1c1cncnc1
{ "ESOL (logS)": -3.3457817999999997, "LogP": 0.9708, "Molecular Weight": 281.31899999999996, "QED": 0.82057603233511 }
C15H15N5O
['[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1cccnc1', '[16*]c1cncnc1']
[['[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1cccnc1', ['5', '16']], ['[5*]N1CC2CN([10*])C(=O)C2C1', '[16*]c1cncnc1', ['10', '16']]]
CCOC(=O)CN1CCn2ncc(C(=O)NCc3ccccc3)c2C1
{ "ESOL (logS)": -6.6917078, "LogP": 1.1918, "Molecular Weight": 342.39900000000006, "QED": 0.7982891213148587 }
C18H22N4O3
['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCn2ncc([16*])c2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1']
[['[1*]C(=O)C[4*]', '[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*]', '[5*]N1CCn2ncc([16*])c2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCn2ncc([16*])c2C1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]]
NS(=O)(=O)Oc1ccc2oc(C3CCCC3)cc(=O)c2c1
{ "ESOL (logS)": -4.8626536, "LogP": 2.0328999999999997, "Molecular Weight": 309.343, "QED": 0.9347645985643241 }
C14H15NO5S
['[3*]OS(N)(=O)=O', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[15*]C1CCCC1']
[['[3*]OS(N)(=O)=O', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[15*]C1CCCC1', ['14', '15']]]
CSc1ccc(OC(C)c2nc(-c3ccc(C#N)cn3)no2)cc1
{ "ESOL (logS)": -7.611093800000001, "LogP": 3.865180000000003, "Molecular Weight": 338.392, "QED": 0.6528235338453884 }
C17H14N4O2S
['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1']
[['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]]
Cc1ccc(C(=O)NC2CCCc3[nH]c(=O)ccc32)o1
{ "ESOL (logS)": -3.9910284, "LogP": 2.0837199999999996, "Molecular Weight": 272.30400000000003, "QED": 0.8785398565933407 }
C15H16N2O3
['[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[5*]NC1CCCc2[nH]c(=O)ccc21']
[['[1*]C([6*])=O', '[5*]NC1CCCc2[nH]c(=O)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']]]
CCCOC1Sc2nnc(C)n2N=C1c1ccccc1
{ "ESOL (logS)": -5.891242800000001, "LogP": 2.6973200000000013, "Molecular Weight": 288.376, "QED": 0.8677107416355101 }
C14H16N4OS
['[4*]CCC', '[3*]O[3*]', '[13*]C1Sc2nnc(C)n2N=C1c1ccccc1']
[['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[13*]C1Sc2nnc(C)n2N=C1c1ccccc1', ['3', '13']]]
Cc1nn(C)c(C)c1CCC(=O)OC1C2CCCOC2C1(C)C
{ "ESOL (logS)": -6.1679788, "LogP": 2.7163400000000006, "Molecular Weight": 320.43300000000005, "QED": 0.800548371137032 }
C18H28N2O3
['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[15*]C1C2CCCOC2C1(C)C']
[['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C2CCCOC2C1(C)C', ['3', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]]
Cc1ccc(S(=O)(=O)N2[C@H](c3ccccc3F)CC=C(C(=O)O)[C@@H]2c2ccc(F)cc2)cc1
{ "ESOL (logS)": -9.438524400000002, "LogP": 5.161220000000004, "Molecular Weight": 469.5090000000002, "QED": 0.5601338099787928 }
C25H21F2NO4S
['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccccc1F', '[16*]c1ccc(F)cc1']
[['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccccc1F', ['13', '16']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]]
Cc1cc(-c2nnn(Cc3ccc(F)cc3C#N)n2)ccc1F
{ "ESOL (logS)": -5.45345, "LogP": 2.846700000000001, "Molecular Weight": 311.295, "QED": 0.7456909038212302 }
C16H11F2N5
['[16*]c1ccc(F)c(C)c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1C#N']
[['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1C#N', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(F)c(C)c1', ['14', '16']]]
Cc1cnc(C(C)NC(=O)c2cc(-c3cccs3)n[nH]2)o1
{ "ESOL (logS)": -6.0557663999999995, "LogP": 2.9256200000000003, "Molecular Weight": 302.359, "QED": 0.7758168910715966 }
C14H14N4O2S
['[14*]c1ncc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ncc(C)o1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1cccs1', ['14', '14']]]
Cc1nc2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2s1
{ "ESOL (logS)": -5.333473200000002, "LogP": 3.698520000000002, "Molecular Weight": 335.38800000000003, "QED": 0.5863955710528893 }
C18H13N3O2S
['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']]]
CC(C)C(=O)N1CCC(c2nn3c(C4CCCO4)nnc3s2)CC1
{ "ESOL (logS)": -5.276211, "LogP": 2.3993, "Molecular Weight": 349.4600000000001, "QED": 0.8506654078122566 }
C16H23N5O2S
['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[14*]c1nn2c([14*])nnc2s1', '[13*]C1CCCO1']
[['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[13*]C1CCCO1', '[14*]c1nn2c([14*])nnc2s1', ['13', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[5*]N1CCC([15*])CC1', ['14', '15']]]
CCCCC1CN2CCc3c([nH]c4ccccc34)C2(C)C1.Cl
{ "ESOL (logS)": -6.975183400000003, "LogP": 4.873100000000005, "Molecular Weight": 318.8920000000001, "QED": 0.8547846693461063 }
C19H27ClN2
['[8*]CCCC', '[15*]C1CN2CCc3c([nH]c4ccccc34)C2(C)C1', 'Cl']
[['[8*]CCCC', '[15*]C1CN2CCc3c([nH]c4ccccc34)C2(C)C1', ['8', '15']]]
COc1ccc(CCNc2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])cc1OC
{ "ESOL (logS)": -9.616561800000001, "LogP": 3.0184000000000015, "Molecular Weight": 400.47900000000016, "QED": 0.5388470390270722 }
C21H28N4O4
['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N1CCN(C)CC1', '[3*]OC']
[['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]]
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
{ "ESOL (logS)": -12.039044600000002, "LogP": 3.2357000000000036, "Molecular Weight": 734.9280000000001, "QED": 0.3160742399973267 }
C39H62N2O11
['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N([5*])C', '[15*]C1CC1', '[3*]OC']
[['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '15']], ['[5*]N([5*])C', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['5', '15']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]]
Cc1cccc(C)c1NC(=O)CNC(=O)c1cncn1-c1ccccc1
{ "ESOL (logS)": -7.104430400000001, "LogP": 2.857640000000001, "Molecular Weight": 348.40600000000006, "QED": 0.744321931154109 }
C20H20N4O2
['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccccc1']
[['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]]
COc1c(CN(C)CCc2ccncc2)c(C)nn1C
{ "ESOL (logS)": -6.7892522, "LogP": 1.8066200000000001, "Molecular Weight": 274.36800000000005, "QED": 0.8054933958244874 }
C15H22N4O
['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1']
[['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]]
CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3O)CC2)cc1
{ "ESOL (logS)": -7.373162599999999, "LogP": 1.8694999999999995, "Molecular Weight": 383.4480000000001, "QED": 0.7958899626955792 }
C21H25N3O4
['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]]
CC1(NC(=O)CN2CCOCC2)CCCCC1c1ccc(O)cc1
{ "ESOL (logS)": -5.8869998, "LogP": 2.2569, "Molecular Weight": 332.44399999999996, "QED": 0.8877392607264264 }
C19H28N2O3
['[15*]C1CCCCC1([15*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[16*]c1ccc(O)cc1']
[['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1CCCCC1([15*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[15*]C1CCCCC1([15*])C', '[16*]c1ccc(O)cc1', ['15', '16']]]
O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
{ "ESOL (logS)": -13.840691200000006, "LogP": 6.551700000000006, "Molecular Weight": 571.4710000000002, "QED": 0.2651354222234272 }
C27H31Cl2F3N4O2
['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[4*]CCCCC[4*]', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F']
[['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]]
CCOCc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
{ "ESOL (logS)": -7.223014400000002, "LogP": 3.1182200000000018, "Molecular Weight": 330.40900000000005, "QED": 0.7209775489749721 }
C17H18N2O3S
['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1']
[['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1', ['8', '14']]]
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
{ "ESOL (logS)": -4.2245682, "LogP": 1.6264999999999996, "Molecular Weight": 345.78600000000006, "QED": 0.8986128014959478 }
C17H16ClN3O3
['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1']
[['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]]
CC(=O)N1CCN(c2cc(CC[C@H]3CCC[NH2+]3)ncn2)CC1
{ "ESOL (logS)": -4.233596600000001, "LogP": -0.19649999999999768, "Molecular Weight": 304.418, "QED": 0.8367763825236049 }
C16H26N5O+
['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[8*]CC[8*]', '[13*][C@H]1CCC[NH2+]1']
[['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]CC[8*]', '[13*][C@H]1CCC[NH2+]1', ['8', '13']], ['[8*]CC[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']]]
CC(=O)NC1CCCN(C(=O)Nc2cccnc2)C1
{ "ESOL (logS)": -3.3811606, "LogP": 1.214, "Molecular Weight": 262.31300000000005, "QED": 0.8410503347209864 }
C13H18N4O2
['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1']
[['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]]
COCCNC(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
{ "ESOL (logS)": -5.760839400000002, "LogP": 0.31920000000000137, "Molecular Weight": 453.50700000000023, "QED": 0.5234201119269 }
C21H27N9O3
['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', '[5*]N1CCOCC1', '[16*]c1cnc(N)nc1']
[['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', ['5', '14']], ['[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', '[16*]c1cnc(N)nc1', ['14', '16']]]
O=C(COc1ccc(F)c(F)c1)NC(C1CC1)C1CC1
{ "ESOL (logS)": -7.4945644, "LogP": 2.6484000000000005, "Molecular Weight": 281.3020000000001, "QED": 0.8702405868070625 }
C15H17F2NO2
['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1']
[['[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(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]]
CC[C@H]1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
{ "ESOL (logS)": -10.648196800000004, "LogP": 4.222900000000004, "Molecular Weight": 574.4790000000002, "QED": 0.5120517037346292 }
C25H32Cl2F3N7O
['[8*]CC', '[5*]N1CCN([5*])[C@@H]([13*])C1', '[14*]c1nc(Cl)c([14*])nc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1']
[['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCN([5*])[C@@H]([13*])C1', '[14*]c1nc(Cl)c([14*])nc1N', ['5', '14']], ['[5*]N1CCN([5*])[C@@H]([13*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(Cl)c([14*])nc1N', ['6', '14']], ['[8*]CC', '[5*]N1CCN([5*])[C@@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]]
End of preview. Expand in Data Studio
README.md exists but content is empty.
Downloads last month
9
Size of downloaded dataset files:
545 MB
Size of the auto-converted Parquet files:
545 MB
Number of rows:
2,945,596