Mrv0541 07221312522D          

 29 31  0  0  0  0            999 V2000
    1.4789   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7439    0.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4583   -0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4583   -0.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7439   -1.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0294   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 22 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 22 25  1  6  0  0  0
 19 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00967

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1

> <INCHI_KEY>
VNRFTNKWISCOMJ-KUIQUDTGSA-N

> <FORMULA>
C20H29NO8

> <MOLECULAR_WEIGHT>
411.4462

> <EXACT_MASS>
411.189316909

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035772056626801117

> <JCHEM_AVERAGE_POLARIZABILITY>
41.766620385318625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.4338311091117157

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214736199534476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.956088106549069

> <JCHEM_PKA_STRONGEST_BASIC>
9.425389675308422

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
100.48439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00967

> <NAME>
O-Desmethylvenlafaxine glucuronide

$$$$