7970
  -OEChem-10051719463D

 14 14  0     0  0  0  0  0  0999 V2000
    1.1215   -1.2018    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.0030   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -0.0443    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.1694   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.0052    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.1507    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.8100   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9500   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.0253    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.1454    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    2.1478    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.0537    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01996

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

> <INCHI_KEY>
ITQTTZVARXURQS-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04072039537451143

> <JCHEM_AVERAGE_POLARIZABILITY>
10.31154883866584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyridine

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2689947783333335

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.627866775155743

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.942299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$