5314
  -OEChem-10051719103D

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   -2.9795    0.4108   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.6402   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.6434   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.1168    0.0701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6723    0.1191    0.0743 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3557   -0.8002    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    0.8011    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146   -1.1393    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667    0.8017    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.7394   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939   -0.7492   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.7872    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128    1.1431    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.2399   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.2401   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.4234   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.4191   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.4179   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -0.4207   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.4529   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -1.4376    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    1.4451   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    1.4471    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677   -0.6033    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -1.7799   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -1.7289    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    1.6908    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    1.1165    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    0.2357    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0757   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.6157   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    0.1202   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968   -0.1388   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.6257   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -1.0849   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.2128    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1002    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6709    1.7416    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623    1.7750   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661    0.6080    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.8921    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.8468   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.8838    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.8559   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.0755   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6540    1.0892    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
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 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
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_ID>
DB00202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

> <INCHI_KEY>
AXOIZCJOOAYSMI-UHFFFAOYSA-N

> <FORMULA>
C14H30N2O4

> <MOLECULAR_WEIGHT>
290.399

> <EXACT_MASS>
290.220557458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15477873407393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-8.394079043610159

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.751914352242649

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
100.94059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$