20299
  -OEChem-10051719163D

 59 60  0     1  0  0  0  0  0999 V2000
    0.9526    0.3748   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.6603    0.0157 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8082    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.1006   -0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5154    0.7031    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    0.0407   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.3260    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.2630   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.0518    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.9922    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    2.5012    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.4727    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    2.1657   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    0.0251   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -1.4087   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2558   -1.4477   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0189   -2.2500   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -3.2364    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -3.6244   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -4.1175    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.6365    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0208    2.7488    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    2.5843   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.3685   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.8031    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    4.1235    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.9483    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    0.7691    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611    0.6215   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.7339   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    2.9965    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.5817    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.0379    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    2.5680    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.6877    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1005   -5.1875    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 59  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB00505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

> <INCHI_KEY>
NPRHVSBSZMAEIN-UHFFFAOYSA-N

> <FORMULA>
C21H36NO

> <MOLECULAR_WEIGHT>
318.5166

> <EXACT_MASS>
318.279689779

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999997954024065

> <JCHEM_AVERAGE_POLARIZABILITY>
39.174040546223225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.2904066095282539

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689009313358829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3722273263368483

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.22260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$