Mrv0541 07221312522D          

 30 32  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
    0.1324    1.7134    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
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 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 23 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  6  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00958

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC(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/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1

> <INCHI_KEY>
UDNAJOOLWIWCAW-SQBZNDFJSA-N

> <FORMULA>
C21H31NO8

> <MOLECULAR_WEIGHT>
425.4727

> <EXACT_MASS>
425.204966973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001530313543991375

> <JCHEM_AVERAGE_POLARIZABILITY>
43.831164285614264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.2100752734780675

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215513604494541

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9559805898940406

> <JCHEM_PKA_STRONGEST_BASIC>
9.770334780039276

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
105.25899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00958

> <NAME>
N,O-didesmethylvenlafaxine glucuronide

> <UNII>
1H23L3816Q

$$$$