4026
  -OEChem-02282013503D

 34 33  0     0  0  0  0  0  0999 V2000
    3.1185    0.3673   -0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.3642    0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.3412   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    0.3586    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    0.3878    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.3384   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.4051    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.3694   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    0.3938   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.4046    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -0.4962   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039   -0.4833    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -1.3829   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -1.3680    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.1965   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.5636   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.2564    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.5090    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.4674    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    1.3001    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.5616   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    1.2110   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.4819   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.4566    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.4439    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    1.3221    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.5114   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    1.2570   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137    1.2105   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    1.2546    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164   -2.2433    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   -1.2766   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -2.2587   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3823   -1.2300    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$