5288371
  -OEChem-10051720193D

 34 33  0     0  0  0  0  0  0999 V2000
    3.3361   -0.5889   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -0.2280   -0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.7731   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.3494   -0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    0.3141    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.4104   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.5201   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.4074    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    0.1883    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -0.3067   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.4727    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    0.0954    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.5214    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.2806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.3872    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -0.5970   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.4705    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.7703   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.3915   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.5771    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.4087    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    1.1458   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -0.4884   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -1.2913    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    1.4542   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.6496    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -1.4873    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    0.2960    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.1464    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -0.4034   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478   -0.9883   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -1.6622    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    2.0390   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.7314   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCCCCNC(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2

> <INCHI_KEY>
SKGAVCHIFDRDTK-UHFFFAOYSA-N

> <FORMULA>
C8H22N4

> <MOLECULAR_WEIGHT>
174.2871

> <EXACT_MASS>
174.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3362717802276003

> <JCHEM_AVERAGE_POLARIZABILITY>
22.131986859394164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-aminoheptyl)(diaminomethyl)amine

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.04004167166666675

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205645006317534

> <JCHEM_POLAR_SURFACE_AREA>
90.08999999999999

> <JCHEM_REFRACTIVITY>
52.09469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$