Mrv0541 08221314252D          

 19 18  0  0  0  0            999 V2000
    1.6671   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  4  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  8  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019563

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC(C(O)CN=C(O)CN)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H

> <INCHI_KEY>
MGCQZNBCJBRZDT-UHFFFAOYSA-N

> <FORMULA>
C12H19ClN2O4

> <MOLECULAR_WEIGHT>
290.743

> <EXACT_MASS>
290.103334813

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10879615819453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]ethanimidic acid hydrochloride

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-2.3162587566408885

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.812535415537862

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.141447972785623

> <JCHEM_PKA_STRONGEST_BASIC>
9.334512902334874

> <JCHEM_POLAR_SURFACE_AREA>
97.30000000000001

> <JCHEM_REFRACTIVITY>
66.74550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
midon hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Midodrine hydrochloride

> <CAS>
3092-17-9

$$$$