5168640
  -OEChem-10051719393D

 30 30  0     0  0  0  0  0  0999 V2000
   -3.7142    0.2914   -0.3159 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.3306   -0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.8783   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -3.2333    0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    1.4219    0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.0938    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.4305   -1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    1.5690    0.1093 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1157    0.2668    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.4842   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -0.8768    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.4964    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -0.7716   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.2047    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    2.8920    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    0.6517   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.1854    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    2.4229    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.7101    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.0328    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    3.0732   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    3.6690    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    2.9337    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.4920   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.6189   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.0775    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -2.2094   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -1.6351   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.6291    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -1.4012    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB01639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1

> <INCHI_KEY>
CBNMAKRKGWDQHB-UHFFFAOYSA-O

> <FORMULA>
C9H13NO6P

> <MOLECULAR_WEIGHT>
262.1764

> <EXACT_MASS>
262.048048665

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8171715327484224

> <JCHEM_AVERAGE_POLARIZABILITY>
23.352990633705616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridin-1-ium

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-4.354252779471745

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7573179794073175

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5833278558387298

> <JCHEM_PKA_STRONGEST_BASIC>
-7.35241343654151

> <JCHEM_POLAR_SURFACE_AREA>
107.94

> <JCHEM_REFRACTIVITY>
61.15120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$