6102806
  -OEChem-10051720413D

 33 32  0     1  0  0  0  0  0999 V2000
    2.6996    1.2799    0.2949 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2135    1.2341   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.2703    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.0302   -1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    0.2229   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.8713   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    2.0578    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -0.8096    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -3.0663    0.6701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.7237   -0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1647    0.6657    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    0.1162    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.1090   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.5006   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -0.2835    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838   -0.1021   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.7530   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    1.2192    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.3732    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.6470    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -0.9453    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -0.6968   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.1411   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732   -2.4829    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -3.1816   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.4816    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.1459    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -4.0075    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.0075   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    2.1299   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057   -0.6371   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    0.9622   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -0.5125   -0.2198 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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 30  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB04731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWRILEGKIAOYKP-ZETCQYMHSA-O/SDF?record_type=3d

> <SMILES>
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1

> <INCHI_KEY>
CWRILEGKIAOYKP-ZETCQYMHSA-O

> <FORMULA>
C7H17NO7P

> <MOLECULAR_WEIGHT>
258.1861

> <EXACT_MASS>
258.074263415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009924383078829813

> <JCHEM_AVERAGE_POLARIZABILITY>
23.63765979846157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-(acetyloxy)-2-hydroxypropoxy](2-azaniumylethoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.9500670655240135

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655720042447848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837558421902

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833387110929

> <JCHEM_POLAR_SURFACE_AREA>
129.93

> <JCHEM_REFRACTIVITY>
64.26540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$