657041
  -OEChem-10051720403D

 52 51  0     1  0  0  0  0  0999 V2000
    3.2632    1.5865   -1.8894 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    0.5546   -0.1298 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.7377   -1.5137    0.4899 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.6289   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.2913    0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.4901    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -2.3907    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -2.5978   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   -0.7341    1.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    2.0925   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    1.2140   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457    0.0708    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.7975    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.3251   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.4385    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    1.9784   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    0.9485    2.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -1.7728   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.0753   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.6082    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365   -2.4421   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    2.7666   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -3.0317    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -2.6664   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.6377    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    2.8734   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915    0.6725   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.4402    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.2478    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875    0.5145   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.1968   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117   -1.8604    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122   -1.9063    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -0.0064    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    1.2341    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675    1.6926    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320   -1.4070   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    1.6053   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.0669    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    2.5788    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    3.6454    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5335   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.2739   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -2.6244    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.8337    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -4.1187    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -2.2314   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -3.7384   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -2.2113   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.7336    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -2.9601    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -3.2087   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CSP(O)(=O)OP(O)(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
MYMLCRQRXFRQGP-YFVJMOTDSA-N

> <FORMULA>
C15H28O6P2S

> <MOLECULAR_WEIGHT>
398.392

> <EXACT_MASS>
398.108182342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3670431757372223

> <JCHEM_AVERAGE_POLARIZABILITY>
40.621512691884234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.111677143333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4114148348480153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033061940688251

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
103.22939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$