Mrv1572004221605572D          

 33 31  0  0  1  0            999 V2000
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    0.9343    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4946   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4946   -2.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5600   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717   -5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  4  1  0  0  0  0
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  8 12  1  6  0  0  0
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  8 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019624

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3.2C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;2*5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;2*1-2,5-6H,(H,7,8)(H,9,10)/t8-;;/m0../s1

> <INCHI_KEY>
ACFZEFCGESJKJH-JZGIKJSDSA-N

> <FORMULA>
C16H23NO15

> <MOLECULAR_WEIGHT>
469.352

> <EXACT_MASS>
469.106769045

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
16.87078605040411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2,3-dihydroxybutanedioic acid); 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859954

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652756385089422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
44.45569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((.+-.)-tartaric acid); norepinephrine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norepinephrine bitartrate

> <CAS>
69815-49-2

$$$$