25138289
  -OEChem-10051721023D

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   -1.0819   -0.4135   -1.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4557   -0.8369   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.9723   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.3123   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.6504    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.4245   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.1916   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -0.7449    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9307   -0.2937    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -2.0361    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -2.6865   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9924   -1.0202   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.7591    1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.0068    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -1.1224    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

> <INCHI_KEY>
QELOIXSGJMIHBZ-MSOLQXFVSA-N

> <FORMULA>
C19H24NO4P

> <MOLECULAR_WEIGHT>
361.3719

> <EXACT_MASS>
361.144294773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996583469361607

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12030116001345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.759899804673691

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.667566684846758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.05713155668078542

> <JCHEM_PKA_STRONGEST_BASIC>
9.915437562717246

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
97.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$