2683
  -OEChem-10061700103D

 60 60  0     0  0  0  0  0  0999 V2000
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    2.5902   -0.0639   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    0.6995    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    0.6011    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.0536   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.1998   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    0.8487    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    0.4068    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.1410   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610   -0.4337   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    0.9167    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    0.1802    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    0.1930    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069   -0.6363   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488    0.9491    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085   -0.0117    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143   -0.8530   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9420   -0.7111    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1042    0.4831   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0985   -1.4202    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.1956   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7635   -1.1565   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.1609   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.0813    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.7075   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.8306    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.6192   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    0.6845    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.0630   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.9560    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.2230    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -0.2764   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.9764    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.8507   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    0.5225    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    1.4140   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.0292   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.8682    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -0.5122   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522   -1.4510    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.0439    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496    1.9199   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.2784    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    1.1945   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -0.8206    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332    0.0806   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -1.6458    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594   -0.7489   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    1.0560    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    1.9555    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737    0.0883    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6217    0.9962   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -1.8590    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6700   -1.7002   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
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 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  2  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB11073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1

> <INCHI_KEY>
NEUSVAOJNUQRTM-UHFFFAOYSA-N

> <FORMULA>
C21H38N

> <MOLECULAR_WEIGHT>
304.541

> <EXACT_MASS>
304.299876648

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21159267197228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hexadecylpyridin-1-ium

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4709280238615885

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
99.1421

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetylpyridinium

> <JCHEM_VEBER_RULE>
0

$$$$