5288581
  -OEChem-10051721113D

 59 61  0     1  0  0  0  0  0999 V2000
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    3.2447   -5.0442   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3550    0.8404   -0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6474    2.1655   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    2.3588   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    3.7135   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.8954   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3463   -2.8049    0.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9244   -3.0691   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2904    0.8778   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3149   -3.8607   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4220    2.2269    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4082    4.5201   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    3.7987    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2651   -1.4907   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -2.8091    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3178    0.8267   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -3.5309   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QXMPYGCWDMKRMF-IRXDYDNUSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)[C@@]([H])(CCCCNC(=O)C1=NC2=C(C=CC=C2O)C=C1)C1=CC=CS1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1

> <INCHI_KEY>
QXMPYGCWDMKRMF-IRXDYDNUSA-N

> <FORMULA>
C24H25N3O6S

> <MOLECULAR_WEIGHT>
483.537

> <EXACT_MASS>
483.146406237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0019578853745759

> <JCHEM_AVERAGE_POLARIZABILITY>
49.9616619813196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4330208793333337

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.19302643754795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646935292712797

> <JCHEM_PKA_STRONGEST_BASIC>
1.856454122142738

> <JCHEM_POLAR_SURFACE_AREA>
145.69

> <JCHEM_REFRACTIVITY>
124.27109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$