58049682
  -OEChem-10051720093D

 18 18  0     0  0  0  0  0  0999 V2000
    2.5215   -1.1103   -0.4262 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4230    1.0950    0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    0.0237    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0544    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.1835    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.2007   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.2138    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    1.1705   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -0.0367   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -2.1129    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    2.1533   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -2.1534    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.0860   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.8208   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -1.8306    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -1.5089   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.0605   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.8551    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1

> <INCHI_KEY>
PXXJHWLDUBFPOL-UHFFFAOYSA-O

> <FORMULA>
C7H9N2

> <MOLECULAR_WEIGHT>
121.1598

> <EXACT_MASS>
121.076573298

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999703463311308

> <JCHEM_AVERAGE_POLARIZABILITY>
13.245854938911927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino(phenyl)methylidene]azanium

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
0.8937142903333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.527908478093911

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
48.5305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$