68026984
  -OEChem-10051722583D

 46 49  0     1  0  0  0  0  0999 V2000
    1.8410   -1.8292    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0021   -0.0842   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    4.7103    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -1.6631   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.1703   -0.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2412   -1.4368   -0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8462   -0.1546   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.6392    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1425   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.4972   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.9620    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.6758   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -0.9458    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    1.8937    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.5903   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.0382    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.0118   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.1142   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.6975   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -1.8177    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    3.0930    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.7894   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.0936    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -2.0673   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    3.5407    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459   -1.6081   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -0.2860   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -2.2960   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -2.5379    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.8034    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.3095   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    1.5693    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    1.0232   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -0.6212    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939   -2.3699   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    1.3495   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -2.8726    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562   -1.6557    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.6222    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    3.6671    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    3.1339   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.7301    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -2.4685   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.5493   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    5.0969    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -1.3047    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 25  1  0  0  0  0
  3 45  1  0  0  0  0
  4 26  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C=CC2=C1OC[C@H]([C@H]2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1

> <INCHI_KEY>
QVCAATSEPLQVBX-FPOVZHCZSA-N

> <FORMULA>
C22H20O4

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.893346669784705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.822357014

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.06431775163951

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.584181103792279

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857108057413867

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
100.62590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$