ChEBI
  Mrv0541 02231214342D          

 44 47  0  0  1  0            999 V2000
   14.2149   -7.4046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6151   -6.6931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3515   -7.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -8.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4414   -6.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1926   -5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289   -7.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4525   -8.1087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2223   -8.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638   -7.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6076   -5.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -8.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1064   -6.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   -8.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6864   -7.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -8.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5326   -8.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2801   -6.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5349   -7.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8799   -7.4379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8873   -8.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8577   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9426   -6.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9463   -8.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1166   -7.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7652   -6.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201   -5.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7726   -8.0642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5461   -8.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -7.4862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1876   -7.3491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9278   -5.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1913   -8.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827   -8.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0102   -7.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565   -8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2977   -8.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   -7.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6265   -6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488   -8.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -7.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -5.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 30 25  1  6  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 41 44  1  0  0  0  0
  8 10  1  0  0  0  0
 18 20  1  0  0  0  0
 28 31  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00284

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1

> <INCHI_KEY>
InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.3915134292925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
645.248013577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H43NO18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4S,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}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
645.6048

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.005879372132581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225573021156594

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595061345334

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acarbose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00284

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acarbose

> <BRANDS>
Glucobay; Prandase; Precose

$$$$