15433
  -OEChem-02282013433D

 47 46  0     0  0  0  0  0  0999 V2000
    6.0660    0.9480    1.1795 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1016    0.1195    0.0791 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0233    0.2144   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.6332   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -0.6181   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.1423   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.2781   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.7114    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.5041   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    0.3925   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.4388   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    0.4557    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.9734   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -0.7559    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8645   -0.3736    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972    0.5113    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.8683   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.8692    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.3322   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.2487    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.2246   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -1.3107    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    0.8772    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.7179   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.8982    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.9647   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -1.3822   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.3082    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1395   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -1.1764    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    1.0295   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.0565    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.0869   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.0926    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    1.0866    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.1268   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    1.7635   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    1.4313   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.3296   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.3621    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.3792   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -0.1013    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -0.9859   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8492   -1.0598    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    1.1123    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0037   -0.1019    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.1901   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB04147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

> <INCHI_KEY>
SYELZBGXAIXKHU-UHFFFAOYSA-N

> <FORMULA>
C14H31NO

> <MOLECULAR_WEIGHT>
229.402

> <EXACT_MASS>
229.240564619

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0028947331243335418

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140546407819237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.9462426170000002

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.481673061698481

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
72.71459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$