211
  Mrv1909 02042018522D          

 18 18  0  0  1  0            999 V2000
   -1.4288   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00211

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/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)

> <INCHI_KEY>
PTKSEFOSCHHMPD-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9323533317831755

> <JCHEM_AVERAGE_POLARIZABILITY>
26.649608171336034

> <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]acetamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.9519464609999999

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.25703281593573

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.765053491042249

> <JCHEM_PKA_STRONGEST_BASIC>
8.139313298334233

> <JCHEM_POLAR_SURFACE_AREA>
93.80999999999999

> <JCHEM_REFRACTIVITY>
66.22380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00211

> <SECONDARY_ACCESSION_NUMBERS>
APRD01116

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Midodrine

> <SYNONYMS>
(±)-2-amino-N-(β-hydroxy-2,5-dimethoxyphenethyl)acetamide; 1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol; 2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide; DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid; Midodrin; Midodrina; Midodrine; Midodrinum

> <PRODUCTS>
Amatine; Apo-midodrine; Jamp Midodrine; Mar-midodrine; Midodrine; Midodrine HCl; Midodrine Hydrochloride; Midodrine hydrochloride; ProAmatine

> <SALTS>
Midodrine hydrochloride

$$$$