72443
  -OEChem-10051723563D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.0205    0.5041   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.3618    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.0261   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    2.7279   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.4718    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    1.4177    0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.5818   -0.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.7961    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.7320   -0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.0378    0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1374   -0.5043   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2847   -0.9306    0.4460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3270    0.3565   -0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2153    0.1133   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    1.5887    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.3760   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    0.6826    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    0.5439    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -1.6522   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.2879   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.4050    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.9209    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.2998   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.7393    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    1.5110    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -2.3528    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.1063    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -2.8400    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.3867   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    3.4997    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -2.6575   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=C3N=CNC(=O)C3=NN2)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1

> <INCHI_KEY>
MTCJZZBQNCXKAP-KSYZLYKTSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.2261

> <EXACT_MASS>
268.080769514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.027709185693232972

> <JCHEM_AVERAGE_POLARIZABILITY>
24.57538775434802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.792208728333333

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73837322209719

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62758751172244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.314229720679212

> <JCHEM_POLAR_SURFACE_AREA>
140.06

> <JCHEM_REFRACTIVITY>
63.248099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$