Mrv1572004221604502D          

 26 25  0  0  1  0            999 V2000
   -0.4083    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3062   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.7071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1227    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2175   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6464   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  6 10  1  6  0  0  0
 11  8  1  0  0  0  0
  9 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
  6 23  1  6  0  0  0
  9 24  1  1  0  0  0
 13 25  1  1  0  0  0
 14 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018413

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](O)(C(O)=O)[C@]([H])(O)C(O)=O.[H][C@@](C)(N)[C@]([H])(O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2+/m0./s1

> <INCHI_KEY>
VENXSELNXQXCNT-OHAABKCISA-N

> <FORMULA>
C13H19NO8

> <MOLECULAR_WEIGHT>
317.294

> <EXACT_MASS>
317.111066576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
17.858626379832245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxybutanedioic acid; 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.04507975681121065

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.006501188697204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.03157879634259

> <JCHEM_PKA_STRONGEST_BASIC>
9.679031550531889

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.8936

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-tartaric acid; metaraminol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metaraminol bitartrate

> <CAS>
33402-03-8

$$$$