92282619
  -OEChem-10051719593D

 47 47  0     1  0  0  0  0  0999 V2000
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    2.5466    1.2927    0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -3.1109   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    2.1331    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    4.6283    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    3.4095   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    3.8154    1.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.9630    0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -0.7176    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.6980    0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1157   -0.9610   -0.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5347   -1.6364    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.1596    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.7294   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7231   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.5060   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -2.2585   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.4782   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -1.9217   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.7910   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -1.8653    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.4272    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527   -3.1233    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.2083    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.4458   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -2.1395    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.5925    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.2714    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -3.6913    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -3.6958    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -3.2172    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -1.5097   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.1897   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -1.7447   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -3.3188   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -2.1828   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4236    2.5691   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.3288    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.8037   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -3.6570    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -2.9074    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -3.7750   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -2.9757   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.1012   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    5.5767    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
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  4 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CC)[C@@]([H])(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1

> <INCHI_KEY>
GZZDWFDWHXPWJK-QPUJVOFHSA-N

> <FORMULA>
C14H23N2O7P

> <MOLECULAR_WEIGHT>
362.3154

> <EXACT_MASS>
362.124287612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.969479078399592

> <JCHEM_AVERAGE_POLARIZABILITY>
34.513701132093935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-2.7665861326764354

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9896237268095243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1889312408014892

> <JCHEM_PKA_STRONGEST_BASIC>
9.961208329906723

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
85.58539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$