8924
  -OEChem-10051720403D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.0008   -0.3628   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299    0.3090    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    0.3085    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.4158   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.4151   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    0.4337   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.4342    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.4631   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.4640   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -0.4448    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.4445    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816    0.3550   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    0.3549    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5297   -0.5196    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -0.5198   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.0779   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.0573    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.0779    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.0558   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.1132    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.0551   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    1.0554    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.1137   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1131   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.1048    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.1052    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1140   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.1449   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -1.0511    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -1.1448    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -1.0507   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.9679   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    0.9235   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    1.0906    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    0.9233    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    1.0907   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5130   -1.0763    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -1.2473   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -1.0763   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.2477    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    0.8098   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543   -0.2896    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    0.8091    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -0.2902   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCCCCNCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

> <INCHI_KEY>
MRNZSTMRDWRNNR-UHFFFAOYSA-N

> <FORMULA>
C12H29N3

> <MOLECULAR_WEIGHT>
215.3788

> <EXACT_MASS>
215.236147943

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9980366082878023

> <JCHEM_AVERAGE_POLARIZABILITY>
29.02552450540807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(6-aminohexyl)amine

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.146073391

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.945894814248009

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
68.01700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$