4840
  Mrv0541 02231217572D          

 13 14  0  0  0  0            999 V2000
    3.5220    0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04840

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)N1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)

> <INCHI_KEY>
JWPGJSVJDAJRLW-UHFFFAOYSA-N

> <FORMULA>
C10H13N3

> <MOLECULAR_WEIGHT>
175.2303

> <EXACT_MASS>
175.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999966078952135

> <JCHEM_AVERAGE_POLARIZABILITY>
19.475173029334783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.0671080733333334

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.469391055276823

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
63.850300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04840

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Debrisoquine

> <SYNONYMS>
Debrisochinum; Debrisoquin; Debrisoquina; Debrisoquine; Débrisoquine; Debrisoquinum

> <INTERNATIONAL_BRANDS>
Bonipress; Declinax; Tendor

> <SALTS>
Debrisoquine sulfate

$$$$