8754
  -OEChem-10061700183D

 60 60  0     0  0  0  0  0  0999 V2000
    3.7504   -0.5783   -0.8953 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.2534    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -2.6194   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.7967   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -3.4009    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.3680   -2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.4145   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -2.6934    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.2781    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.6592    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.7115    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.2488   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.6078    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.2850   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.5538   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.7194    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    0.3205    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3979    0.6738   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.4042   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    2.5698    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.4122    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6660    1.2449   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -1.3481    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.6427    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -3.2702   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.5496   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    1.2424   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.6205    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -3.6439    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -4.3594    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -1.3182   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.3357   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.0048   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.8064   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -2.3087   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -1.6737   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -1.8137    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -3.3725    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -1.5487   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -3.1532   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.7784    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -2.3749    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -2.1355   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.5465   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -1.2913    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.3084    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -1.1989   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.4155   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.5705   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    1.0751    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030    1.2224    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8033   -0.3911    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741    1.4051   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524   -0.2201   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    4.0622   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    2.5772    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    4.0749    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3890    1.4915   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516    2.1583    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 16  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 48  1  0  0  0  0
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 16 20  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB13282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1

> <INCHI_KEY>
CYDRXTMLKJDRQH-UHFFFAOYSA-N

> <FORMULA>
C21H38N

> <MOLECULAR_WEIGHT>
304.541

> <EXACT_MASS>
304.299876648

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07434966306463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(dodecyl)dimethylazanium

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6327543011949213

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.10976193549863

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
111.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(dodecyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$