273
  -OEChem-10051720233D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.7146    0.3527   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.3527    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4853   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3774   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.3774    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.4874    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.4874   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.1366   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.1365    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    1.0110   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.0475    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.0112    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.0472   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -1.1113    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.1580   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.1113   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -1.1580    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    0.9445   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.9885    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.9446    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.9884   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

> <INCHI_KEY>
VHRGRCVQAFMJIZ-UHFFFAOYSA-N

> <FORMULA>
C5H14N2

> <MOLECULAR_WEIGHT>
102.1781

> <EXACT_MASS>
102.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9984436917010733

> <JCHEM_AVERAGE_POLARIZABILITY>
13.112767429733221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane-1,5-diamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.4005515990000003

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.506503804690274

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
31.979599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$