Mrv1909 07282218122D          

 27 29  0  0  0  0            999 V2000
    2.1887    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6735   -0.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6735    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 14 18  1  1  0  0  0
 18 10  1  0  0  0  0
  4  5  1  0  0  0  0
 15 19  1  6  0  0  0
 19  2  1  0  0  0  0
  9 10  2  0  0  0  0
  4 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
  7 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  1  1  0  0  0  0
 16 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16880

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

> <INCHI_KEY>
NQWVSMVXKMHKTF-JKSUJKDBSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.35877329456967e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.037563570610345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.4376765669999996

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945546155194782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.414892891268763

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
100.11669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-arctigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16880

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arctigenin

> <SYNONYMS>
(-)-Arctigenin

$$$$