Mrv1909 02212019192D          

 49 51  0  0  0  0            999 V2000
   -3.2150    0.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9295   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3585    0.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440    0.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6518    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716    0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7485    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    0.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -0.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9296    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.5784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3585    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5005   -0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  6  0  0  0
 14  1  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 17 21  1  6  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  0  0  0  0
 25 30  1  1  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  6  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  0  0  0  0
 25 42  1  6  0  0  0
 24 43  1  1  0  0  0
 23 44  1  6  0  0  0
 16 45  1  6  0  0  0
 15 46  1  1  0  0  0
 35 47  1  0  0  0  0
 22 48  1  6  0  0  0
 31 49  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00284

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)[C@H](O)[C@@H](O)[C@]([H])(O[C@@]1([H])O[C@H](CO)[C@@]([H])(O[C@H]2O[C@H](C)[C@@H](N[C@@]3([H])C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1

> <INCHI_KEY>
CEMXHAPUFJOOSV-XGWNLRGSSA-N

> <FORMULA>
C25H43NO18

> <MOLECULAR_WEIGHT>
645.608

> <EXACT_MASS>
645.248013549

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999630193417004

> <JCHEM_AVERAGE_POLARIZABILITY>
60.86985647969965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-8.250380201666667

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.276417769284294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.833791449129757

> <JCHEM_PKA_STRONGEST_BASIC>
7.031615999623758

> <JCHEM_POLAR_SURFACE_AREA>
329.01

> <JCHEM_REFRACTIVITY>
139.02460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00284

> <SECONDARY_ACCESSION_NUMBERS>
APRD00656

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acarbose

> <SYNONYMS>
Acarbosa; Acarbose; Acarbosum

> <PRODUCTS>
Acarbose; Acarbose Tablets; Glucobay; Mar-acarbose; Precose

> <INTERNATIONAL_BRANDS>
Glucobay; Prandase; Precose

$$$$