5288476
  -OEChem-10051720403D

 39 38  0     1  0  0  0  0  0999 V2000
   -2.5333    2.1419   -1.5118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.4306   -0.4598 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7987   -2.1319    0.1474 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -0.6266   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.3747   -1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.7782    0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -2.4950   -0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -1.9328    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -3.1147   -0.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.3592    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.0072    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    1.3548    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.0032    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    1.9085   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.6363    2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.4452   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    2.8787   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652   -1.4607   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.0895   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.3753    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.2212   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.5374    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.7820   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.4290    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.6320   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.7165    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    2.3814    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.0021    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    3.2006    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    3.7763   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.3352   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -1.0298   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -1.8053    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    0.7015   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.6919   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -0.7425   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -1.1374   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -2.7409   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.7261    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  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 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+

> <INCHI_KEY>
AKIXWSDUEPPMKM-JXMROGBWSA-N

> <FORMULA>
C10H20O6P2S

> <MOLECULAR_WEIGHT>
330.275

> <EXACT_MASS>
330.045582086

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3670431757372223

> <JCHEM_AVERAGE_POLARIZABILITY>
31.14581191354036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.451962868333333

> <ALOGPS_LOGS>
-2.37

> <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>
79.42679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$