446492
  -OEChem-10051720303D

 41 43  0     1  0  0  0  0  0999 V2000
    5.3824    1.5970   -0.1302 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    0.0466    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -2.5254    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.3403    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.8095    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2866    0.7595   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.8410   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131    0.4418   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984    2.8261    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.1276    0.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.7403    1.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -2.1393   -0.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1501   -0.6482   -0.3548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9037   -2.1814   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987   -0.9195    0.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.3630   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.0035   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    0.3283    1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    0.5455    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -0.2987   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145    0.8081    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -0.0311   -1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649    0.5125   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    1.3146    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -2.7749   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.4097   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -2.1199   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.0801    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -0.0981   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -1.1015   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -3.4796    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -3.3525    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.3332    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -0.7232   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683    1.2294    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.2537   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280    2.3689   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    0.6889   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    0.6314    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.4458   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651    2.3074    0.5043 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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
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 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
VYUPJUKSTVHSQI-LPWJVIDDSA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.881762547167523

> <JCHEM_AVERAGE_POLARIZABILITY>
32.794762379235635

> <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-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.6139117923378823

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.387340735938599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.224693933230648

> <JCHEM_PKA_STRONGEST_BASIC>
5.682273639935621

> <JCHEM_POLAR_SURFACE_AREA>
143.5

> <JCHEM_REFRACTIVITY>
78.90089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$