5749
  -OEChem-10051719103D

 59 60  0     1  0  0  0  0  0999 V2000
    2.2981    0.5146    1.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.5514    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.1400    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -0.1695   -0.2597 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6582    1.3110   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.5430    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    1.6260   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.1296    0.7219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0722    3.7533   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    2.8381   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    4.0581   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.1809    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.0621   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.0799    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -1.6366   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    0.1648    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -0.7970    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.7083   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.5371   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.0225    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -1.9714   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    1.6286    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -2.7348   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.2202    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -3.5763   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.0760   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    2.8242    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    2.3561    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.7805   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.8335    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    3.5647   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    4.6281   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    3.0719   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    2.5961   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    4.3873   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.8869   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.1235   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.1413   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -2.2867    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -1.7423   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.0200    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -0.5124    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -1.8598    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.6665    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.5144   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.5002   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    1.7600   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    1.1528    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.9159   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -1.7843    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -3.0329   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -1.8709   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9011   -3.8779    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -4.5097   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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 25 59  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

> <INCHI_KEY>
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

> <FORMULA>
C21H34NO3

> <MOLECULAR_WEIGHT>
348.4996

> <EXACT_MASS>
348.253868959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999707969358428

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63077416405159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.19810528447174525

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534558822440351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3145839710645895

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.61250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$