129851403
  -OEChem-11302216473D

 54 57  0     1  0  0  0  0  0999 V2000
    2.2829   -1.5313    1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -0.5642   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233   -2.4773   -1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    0.4245    2.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -0.9516    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    5.0699   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.2551    0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9125   -0.2447   -0.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4197   -0.3308   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.1914    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.1741    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.1847   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -0.9484    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.2082   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -1.0348    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.4046    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -1.8693   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    2.1056    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.5694   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -0.4923   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.1302   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.7950   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.3303    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -1.7065    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    3.4114    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    2.8751   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -1.0254    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.7960   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -3.2400   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096    1.7920    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -2.2591   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -0.5925   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.2052    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.9106    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.6899   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.1546    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -2.4474   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    1.8390    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.8678   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.5558   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -1.2459    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -1.6377    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -2.7705    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    4.1184    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    3.1691   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.1357   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -1.4939   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    5.5690    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -3.7163   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2660    2.3224    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 28  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1COC2=C(C=CC(O)=C2C)[C@@H]1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1

> <INCHI_KEY>
JFVVPUGGRUGRBJ-AVRDEDQJSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.45

> <EXACT_MASS>
408.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.570626200751848e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22310428603889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.5070144826666665

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.88114148463609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.298139604988346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4104818222699205

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
113.5523

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$