Mrv1718002151816442D          

 39 42  0  0  0  0            999 V2000
   -2.7902    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    2.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -1.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -2.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -3.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -4.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 13 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 39  1  0  0  0  0
 34 38  1  0  0  0  0
 33 37  1  0  0  0  0
 32 36  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 12 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01936

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C=C(OC2OC(O)C(O)C(O)C2O)C=C1NC1=CC=CC=C1C(=O)OC1CC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30ClNO12/c1-9-12(26)6-10(37-25-22(34)20(32)21(33)24(36)39-25)7-14(9)27-13-5-3-2-4-11(13)23(35)38-16-8-15(28)17(29)19(31)18(16)30/h2-7,15-22,24-25,27-34,36H,8H2,1H3

> <INCHI_KEY>
ZNAKQHOIMXRGQE-UHFFFAOYSA-N

> <FORMULA>
C25H30ClNO12

> <MOLECULAR_WEIGHT>
571.96

> <EXACT_MASS>
571.1456531

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85900963528486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxycyclohexyl 2-({3-chloro-2-methyl-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.955454304000001

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.135185854993052

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.202790558776242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2221464753228863

> <JCHEM_POLAR_SURFACE_AREA>
218.62999999999997

> <JCHEM_REFRACTIVITY>
132.02479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxycyclohexyl 2-({3-chloro-2-methyl-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01936

> <NAME>
N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

$$$$