1045
  -OEChem-10051719443D

 18 17  0     0  0  0  0  0  0999 V2000
    3.1257    0.2481    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.2239    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    0.3720   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.4103   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.5221    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    0.5361    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.0221   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.0315    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.0528   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.0686    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.1663    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1798   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    1.1884   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.1783    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    0.8691    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.8564   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.8417    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.8335   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01917

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

> <INCHI_KEY>
KIDHWZJUCRJVML-UHFFFAOYSA-N

> <FORMULA>
C4H12N2

> <MOLECULAR_WEIGHT>
88.1515

> <EXACT_MASS>
88.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9984204725074424

> <JCHEM_AVERAGE_POLARIZABILITY>
11.070241676529026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-diamine

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.845120264

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.505115467408618

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
27.3786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$