444107
  -OEChem-10051721103D

 45 45  0     1  0  0  0  0  0999 V2000
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   -2.4136    1.9650    1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    1.5767   -1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.1872    1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.3268   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -2.8781   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.4047    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.3401    0.9453 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    2.7509    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    3.4275   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    4.8451   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.2793    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    5.5039   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.1808   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.0336    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.9240    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.3220   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -2.3833    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -2.7395   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -0.9599   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -3.0212    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -2.3094   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    0.9809    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.7120    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    3.3766    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    3.4926   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    2.8331   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    0.2798   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    4.8162    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    5.4550    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    4.9350   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    5.5761   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    6.5159   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.5603   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.8937   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    2.0609    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -1.2081    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5972    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    0.7283   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -2.9425    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371   -0.4059   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -4.0720    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -2.8060   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -3.8701   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
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 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(NC(=O)CCC(O)=O)[P@](O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
FJQWWGCHPFSERW-CQSZACIVSA-N

> <FORMULA>
C15H22NO6P

> <MOLECULAR_WEIGHT>
343.312

> <EXACT_MASS>
343.118473953

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988014699389982

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8384526527234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7017364186666675

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.079904292863369

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.514790883966646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0717456133583663

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
83.51219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$