1053
  -OEChem-10191719383D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.5356   -0.2490   -0.3330 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -0.4162   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.3874   -0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    1.2401    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -1.2051    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.5336   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.9064    0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    2.8543    0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    0.6533   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.3742    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    0.4026   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.1631    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    2.0236   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.8827   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -1.6247    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -1.2063   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -0.8608    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    0.8372    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.5259   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    1.9871   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -2.4686    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -0.6072    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.2603   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -1.0357   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    3.7756    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.0074    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.0600   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    1.5983    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -1.3523    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
ZMJGSOSNSPKHNH-UHFFFAOYSA-N

> <FORMULA>
C8H13N2O5P

> <MOLECULAR_WEIGHT>
248.173

> <EXACT_MASS>
248.056208048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9087029272247996

> <JCHEM_AVERAGE_POLARIZABILITY>
22.149163667314372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.2240254392379724

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.741483417681486

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417589844386874

> <JCHEM_PKA_STRONGEST_BASIC>
9.905510964077699

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
56.63570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$