445328
  -OEChem-10051719513D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.1649    0.8407    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -1.0728   -0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -1.2954   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.2469    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.6579    0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    3.2952   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    1.0730    0.3662 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2893    2.2412    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.1507    0.2616 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.7725   -0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3469    0.7575   -0.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4171   -1.2429    0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9241    1.3314   -0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0376   -0.5835    0.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9108    2.8543   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.1330   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    0.0292   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -2.3562   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.0322    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.4178   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.2558   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.1630   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    1.0945   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.9995    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.0293   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.8491    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    3.2227    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    3.2999   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -2.2636   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    1.1276    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -2.9121    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    2.9151    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    0.9781   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -3.2636   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -3.3708   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -1.3418   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB02213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=CC(=C2)N(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
VCCMGHVCRFMITI-IIRVCBMXSA-N

> <FORMULA>
C12H15NO8

> <MOLECULAR_WEIGHT>
301.2494

> <EXACT_MASS>
301.079766461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.23283176010307e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.054510426526747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090910659803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140331436142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343715721

> <JCHEM_POLAR_SURFACE_AREA>
145.2

> <JCHEM_REFRACTIVITY>
67.508

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$