5289266
  -OEChem-10051720263D

 41 41  0     1  0  0  0  0  0999 V2000
    0.0654    1.2777    0.6908 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.1533    0.4929    0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3698    1.3912   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.7119    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    0.4468    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.6121   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    2.5299   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7707   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -1.3510    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.1676   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -1.4623   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.0022   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.6084   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -1.4976   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    0.8210   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    0.1724   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.5877    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.7917    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    2.2482   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.4842    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.4305    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.1119    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -0.3051    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    1.1954   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.5160   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    2.3030   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.9225    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    3.2760    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -2.3405    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.8554   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.5899   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -2.4650   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -0.8855   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -1.5650   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -2.0448    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820   -2.5282    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024   -1.5130   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857   -1.1396    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523    1.2063    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    1.5063   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    0.8780   -1.5687 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>
DB03985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGPFTSMJRHEOJG-CQSZACIVSA-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-/m1/s1

> <INCHI_KEY>
GGPFTSMJRHEOJG-CQSZACIVSA-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>
27.212514508178884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S,1S)-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

$$$$