3301
  -OEChem-07031816413D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8583    0.1559   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -0.1560   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.5149    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    0.5150    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.1646   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -1.1509    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.1509    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.1646   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.7259   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.5417   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.7259   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.5415   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2

> <INCHI_KEY>
PIICEJLVQHRZGT-UHFFFAOYSA-N

> <FORMULA>
C2H8N2

> <MOLECULAR_WEIGHT>
60.0983

> <EXACT_MASS>
60.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.0816726643279795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,2-diamine

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
17.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylenediamine

> <JCHEM_VEBER_RULE>
0

$$$$