ENE
  Mrv0541 02241213362D          

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   -3.6968    0.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6993    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0063    0.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3416    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171   -0.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3225   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7998   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5355   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -0.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -1.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 41  1  6  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 40  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  6  0  0  0
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 19 20  1  1  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07716

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
VDRIXSJOPKVWKM-HXGIDPQASA-N

> <FORMULA>
C22H30O8

> <MOLECULAR_WEIGHT>
422.4688

> <EXACT_MASS>
422.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.31022561585697e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
45.468850347494154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.1149164120000004

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.776947298774594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96193038124292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778209938984

> <JCHEM_POLAR_SURFACE_AREA>
106.84000000000002

> <JCHEM_REFRACTIVITY>
107.9218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL

$$$$