Mrv1909 02282018502D          

 14 13  0  0  0  0            999 V2000
    1.0707    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04188

> <DATABASE_NAME>
drugbank

> <SMILES>
C=C=CCNCCCCNCC=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2

> <INCHI_KEY>
IKSQCMLJDHRWOA-UHFFFAOYSA-N

> <FORMULA>
C12H20N2

> <MOLECULAR_WEIGHT>
192.3006

> <EXACT_MASS>
192.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.992096585697575

> <JCHEM_AVERAGE_POLARIZABILITY>
24.667911444318754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.9563841646666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.805845835341714

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
63.81660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04188

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MDL72527

$$$$