Mrv0541 02231220392D          

 14 15  0  0  0  0            999 V2000
   14.7344  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7344  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1634  -10.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1634  -11.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -12.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1634  -12.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8779  -12.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8779  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7344  -12.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924  -12.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924  -13.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3068  -12.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006468

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(=N)N1CC(O)C2=C(C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)

> <INCHI_KEY>
AKFURXZANOMQBD-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O

> <MOLECULAR_WEIGHT>
191.2297

> <EXACT_MASS>
191.105862053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.080777484710485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.05965590167281229

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04029777171078

> <JCHEM_PKA_STRONGEST_BASIC>
12.087959589142267

> <JCHEM_POLAR_SURFACE_AREA>
73.34

> <JCHEM_REFRACTIVITY>
65.05780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxydebrisoquine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006468

> <GENERIC_NAME>
4-Hydroxydebrisoquine

> <SYNONYMS>
4 hydroxy debrisoquine

$$$$