10313446
  -OEChem-10051723553D

 33 32  0     0  0  0  0  0  0999 V2000
    4.4305    1.2988    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -0.6643    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.2203   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -0.6917   -0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.2523    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.0800   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -0.3778    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.3583   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.9833    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -0.0777    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5650   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.4266    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    0.4702   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -0.4946   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    1.0064   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.4643    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    0.0269    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -0.7486   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.7274   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.3079    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -0.1298   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.0734    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.5980    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    0.3067    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956   -1.1637    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    0.2012   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    1.6531   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.3488   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.7569    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7383    0.6452   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.4336   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366   -0.3307   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.3492   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  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
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01456

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)

> <INCHI_KEY>
GMXQUOKWLVCFEG-UHFFFAOYSA-N

> <FORMULA>
C8H20N4O

> <MOLECULAR_WEIGHT>
188.275

> <EXACT_MASS>
188.16371128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.25804655812653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.332402901000001

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.399531966908807

> <JCHEM_PKA_STRONGEST_BASIC>
9.555018103119698

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
52.761199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$