Mrv0541 02231216032D          

 28 27  0  0  1  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   12.7283   -5.0013    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   13.5533   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4112   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  13  -1  18   1
M  END
> <DATABASE_ID>
DB02225

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(=O)OC[C@H](CO[P@@]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1

> <INCHI_KEY>
WEXRBKRFCBLWEL-MRXNPFEDSA-N

> <FORMULA>
C18H36NO6PS2

> <MOLECULAR_WEIGHT>
457.585

> <EXACT_MASS>
457.172165781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2299067197195654e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.94114268901622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6lambda5-phosphadecan-2-ium-6-yl]sulfanide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.03126364680507976

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3482876681949614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744155371477725

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
130.62489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02225

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine

$$$$