Mrv1652312081619462D          

 22 21  0  0  1  0            999 V2000
   -0.4168    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.2719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2977    0.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2977    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.8594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2090   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4945    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001017

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.C[C@H](N)[C@H](O)C1=CC=CC(O)=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-/m01/s1

> <INCHI_KEY>
VENXSELNXQXCNT-IJYXXVHRSA-N

> <FORMULA>
C13H19NO8

> <MOLECULAR_WEIGHT>
317.294

> <EXACT_MASS>
317.111066576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
17.858626379832053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-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>
46.89359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001017

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001016

> <NAME>
Metaraminol bitartrate

> <DRUG_DRUGBANK_ID>
DB00610

> <DRUG_NAME>
Metaraminol

> <CAS_NUMBER>
33402-03-8

> <UNII>
ZC4202M9P3

$$$$