107669
  -OEChem-10261720043D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.3098    2.2482   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.2167    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.6972   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.5621   -0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    1.6222    0.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1899    0.9871    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.6173    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.2807    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.7555    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    1.0570    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -1.6654   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965   -0.4031   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.1427   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -1.2179   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.4097    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.7059    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    1.7112    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.9616   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.8523    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    2.1168    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -2.7311   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    0.4922   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -1.9309   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.5495   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.9558   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -2.4155    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087    0.1792   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKFURXZANOMQBD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=N)N1CC(O)C2=CC=CC=C2C1

> <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_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.0807774847105

> <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>
0.14811192633333342

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.037801745382989

> <JCHEM_PKA_STRONGEST_BASIC>
11.790455615568659

> <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

$$$$