Mrv0541 02231217502D          

 51 50  0  0  1  0            999 V2000
   -3.9471   13.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   14.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   13.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   14.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   14.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   13.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   12.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   12.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   12.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7601   11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   10.4079    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.7755   10.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   10.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    9.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325    9.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5161    8.4285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8471    7.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    7.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   12.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980   12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   11.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670   13.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   12.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886   13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412   12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628   12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   10.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   10.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2826   10.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   10.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042   11.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4568   10.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1258   11.2770    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04683

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1

> <INCHI_KEY>
QGIXWNRQEFVVRM-CTDKCSBDSA-N

> <FORMULA>
C40H75O10P

> <MOLECULAR_WEIGHT>
746.9913

> <EXACT_MASS>
746.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999924547807385

> <JCHEM_AVERAGE_POLARIZABILITY>
89.87883810092478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.102345536

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
206.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE

$$$$