2733779
  -OEChem-10051723563D

 42 44  0     1  0  0  0  0  0999 V2000
    1.9062    0.5479   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.5483   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -1.1383    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.6321    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -2.7207    0.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    3.2259   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.3462    1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    0.2262    2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -0.6147    0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2415    0.8377    0.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2100   -1.4588   -0.0842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8180    1.3838    0.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8477   -0.7749    0.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6973    2.7921   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -1.0869   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.9446    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.7625   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -0.1371   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.4720    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.2900   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155    0.3528   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    0.4622    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    0.7211   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    0.1132    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.6754    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.8992   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.6659   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.4189    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.7417    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    3.4994    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    2.8118   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651   -0.5733    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    1.5895    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -2.5581    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    2.5860   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.2091    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.8726   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -0.0468   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471    0.8207    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    1.5303   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453    1.0689   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942   -0.1423   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
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 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
YUDPTGPSBJVHCN-YMILTQATSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2328363798869176e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78501745887151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48887919466666657

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791017136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013446118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
79.95590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$