297
  -OEChem-12102014323D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    0.7996    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -0.8134   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.3735    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.3874   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C

> <INCHI_IDENTIFIER>
InChI=1S/CH4/h1H4

> <INCHI_KEY>
VNWKTOKETHGBQD-UHFFFAOYSA-N

> <FORMULA>
CH4

> <MOLECULAR_WEIGHT>
16.0425

> <EXACT_MASS>
16.031300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methane

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
0.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
1

$$$$