145729
  -OEChem-10051720153D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.0234    0.8849    0.8440 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7578   -1.4854   -0.7359 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.6748    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.1411   -0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.6153    0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -0.2095    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.3999   -0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    1.8625   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    0.5573    2.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.2386    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.2572    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -2.5687   -1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9091   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.1774    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.2149    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    3.0552   -0.9789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4394    2.6402    0.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1269    1.8245   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.2542    0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8680    1.9748   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -0.8144    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.9319    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.2663    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -3.0113    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.3752   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    3.4753    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.1277   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    2.0298   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.6815    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.0883   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    2.6823   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    4.3370   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -0.4089    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.6956    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -2.8231    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    2.6615    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469   -2.9206    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -3.3000   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  8 36  1  0  0  0  0
 10 24  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
QHWZTVCCBMIIKE-SHYZEUOFSA-N

> <FORMULA>
C9H14N2O11P2

> <MOLECULAR_WEIGHT>
388.1618

> <EXACT_MASS>
388.007282324

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4326285045184304

> <JCHEM_AVERAGE_POLARIZABILITY>
29.831689347500404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.0599685889999995

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210405158752114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717479360816932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441558836596

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999994

> <JCHEM_REFRACTIVITY>
72.8007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$