780
  Mrv0541 02231215002D          

 10 10  0  0  0  0            999 V2000
    3.0790    1.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00780

> <DATABASE_NAME>
drugbank

> <SMILES>
NNCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

> <INCHI_KEY>
RMUCZJUITONUFY-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.035676198593798336

> <JCHEM_AVERAGE_POLARIZABILITY>
15.804918186326967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-phenylethyl)hydrazine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.2030200426666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552264894779207

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
54.263300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00780

> <SECONDARY_ACCESSION_NUMBERS>
APRD00099

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenelzine

> <SYNONYMS>
Fenelzina; Phenelzin; Phénelzine; Phenelzine; Phenelzinum

> <PRODUCTS>
Greenstone Brand Phenelzine Sulfate; Nardil; Nardil Phenelzine Sulfate; Phenelzine Sulfate

> <INTERNATIONAL_BRANDS>
Margyl; Nardelzine

> <SALTS>
Phenelzine sulfate

$$$$