2966
  -OEChem-10051720433D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.5756   -0.0105    0.2297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    1.4852    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -0.6791   -0.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -1.8170    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.2936    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.0665    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.7842    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    0.5850    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.1845   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.5284    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    0.2207   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -0.2361   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.1192   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0838   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -2.7239    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -2.0350    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.1560    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    1.5475    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.8179   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.2390   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    2.5901    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -0.5546   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.8580   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.7734   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    2.1421    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.2730   -1.0350 H   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
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$