5289326
  -OEChem-10051719483D

 41 41  0     1  0  0  0  0  0999 V2000
    0.0727   -1.3186   -0.6335 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.1596   -0.5121   -0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4635    0.6829   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -1.3990    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.4961   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.5337   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -2.5407    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.7210    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.6049    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.1673    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    1.4799    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.9962    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794    0.6077    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.4906   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -0.8079    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.1790    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.6613   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.3566   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.3404   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -2.0227   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -2.0732    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -1.1837   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    0.2116   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    2.1548    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    2.2156   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -2.2642    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.9766   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -3.2714    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -1.1582    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    0.8683    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.5594    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    1.9489   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.8330    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    2.2636    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    2.0284   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    2.5119   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9963    1.5407    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    1.1026   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -1.2189   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -1.4951    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.8269    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 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
 15 41  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGPFTSMJRHEOJG-AWEZNQCLSA-O/SDF?record_type=3d

> <SMILES>
C[N@H+](CCC=C(C)C)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1

> <INCHI_KEY>
GGPFTSMJRHEOJG-AWEZNQCLSA-O

> <FORMULA>
C14H26N

> <MOLECULAR_WEIGHT>
208.3629

> <EXACT_MASS>
208.206524837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997580790520653

> <JCHEM_AVERAGE_POLARIZABILITY>
27.325174159285048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R,1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
3.5207869069999997

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.616221446807552

> <JCHEM_POLAR_SURFACE_AREA>
4.44

> <JCHEM_REFRACTIVITY>
81.291

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$