64981
  -OEChem-07282214123D

 51 53  0     1  0  0  0  0  0999 V2000
   -4.6148    1.2757    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.4286   -1.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.3152   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -2.6597    2.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.6367    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -3.6391   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.9691    0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6590    0.1441   -0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7468    1.2233    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    2.2853    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.3539   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.6196   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.1115    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -1.9637   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.7908   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    2.2743    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -2.0297    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -2.4486   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.6293   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    2.1129    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.5936    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -3.0124   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.7905    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -3.0850   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.0705   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -1.5504    2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    2.7998   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.4436    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.3780   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270    2.1583    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.4043    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    3.0301    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    2.7327   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -1.8618   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.5808    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.6841   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    2.5217    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.6626    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.3935   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.2375    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -3.3919   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.6376    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.1621   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.6146   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.4969   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.6857    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.8221    3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -1.3009    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    2.5139   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    3.5585    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    3.2076   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$