446491
  -OEChem-10051720033D

 40 42  0     1  0  0  0  0  0999 V2000
    5.1392    1.4702   -0.1311 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    0.0661    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -2.4779    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -3.3613   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.7258    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7451   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.2738   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    2.6750    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.0246    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    0.8614    1.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.0807   -0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1734   -0.5781   -0.3519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5218   -2.1727   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0673   -0.9401    0.2033 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3602   -0.4220   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    0.1565   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.4139    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    0.7089    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -0.1100   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    1.0202    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    0.7613   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.2060   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861    1.0832   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -2.6840   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -0.3203   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.1011   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.1217    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.1361   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -1.1904   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -3.4387    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -3.3844    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    0.3798    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.5429   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.4532    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.0117   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    2.0918   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1411    0.3712   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603    1.0302    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    2.2555   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    0.4885   -0.2618 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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=C2C=CC(C)=C3)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
HGUDFQQPANTQEU-LPWJVIDDSA-N

> <FORMULA>
C13H17N2O7P

> <MOLECULAR_WEIGHT>
344.257

> <EXACT_MASS>
344.07733742

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8830546390026262

> <JCHEM_AVERAGE_POLARIZABILITY>
31.863492189225088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methyl-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.9427658900921596

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.379980724393077

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246931813717132

> <JCHEM_PKA_STRONGEST_BASIC>
5.66175176364134

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
77.47889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$