Mrv0541 08221314162D          

 26 25  0  0  1  0            999 V2000
   -1.1227   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4083   -2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4532   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8821   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  6  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  6  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
  9 24  1  6  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000788

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1

> <INCHI_KEY>
YLXIPWWIOISBDD-NDAAPVSOSA-N

> <FORMULA>
C13H19NO9

> <MOLECULAR_WEIGHT>
333.2913

> <EXACT_MASS>
333.105981211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836706984334503

> <JCHEM_AVERAGE_POLARIZABILITY>
18.907467843785057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.23029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000788

> <NAME>
Epinephrine bitartrate

> <DRUG_DRUGBANK_ID>
DB00668

> <DRUG_NAME>
Epinephrine

> <CAS_NUMBER>
51-42-3

> <UNII>
30Q7KI53AK

$$$$