5648
  -OEChem-10061700233D

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   -4.2956    0.2062   -0.0529 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.1958    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.2190    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.7610   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    1.6104   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.5903   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.7678   -0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534    0.7270    0.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4381    0.7652    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.1556   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    2.1973    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.8824   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -0.7167    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.3120   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    3.3537    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -1.1708    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -1.5838   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -2.4916    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.9047   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -3.3585    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -0.7690    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.9425    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.2565    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521   -1.2049    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.4109   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -0.7379   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    1.6577   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    2.3584    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.7865   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.6087   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.1012   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    2.6699   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.9917    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    0.7583    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604    1.7909    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    0.4710    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -2.2545   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -2.5750   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.8257   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.3561    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    2.5032    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    2.1458   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    0.9352   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.5253   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    3.0605   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    4.2071    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    3.6843    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.5149    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.2606   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.8463    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4824   -4.3871    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1

> <INCHI_KEY>
UPPMZCXMQRVMME-UHFFFAOYSA-N

> <FORMULA>
C19H32NO2

> <MOLECULAR_WEIGHT>
306.469

> <EXACT_MASS>
306.242755695

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.553409507405036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.045954681194921576

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142750725179228

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.88969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium

> <JCHEM_VEBER_RULE>
1

$$$$