72435
  -OEChem-10051722533D

 52 56  0     1  0  0  0  0  0999 V2000
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    1.7921   -1.2878   -2.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -3.8025    1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    3.5152    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    3.1155   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    0.5280   -2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    0.4112    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.9248   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -2.5893   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6392   -2.3228   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4542   -0.9253    0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5519   -1.4176   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5119    0.1184    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -3.0550    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -0.1183   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -3.3865    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.4271    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    1.3435    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.8731   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    2.2879    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    2.0598   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -0.2335    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.1738   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.2812   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    0.2212    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    0.4787   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    4.0356    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -0.5556   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.7017    2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    2.1913   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673   -3.4485   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -2.5758   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -1.0564    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.6424   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -3.7171    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.2437    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.5475    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    0.7101   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -2.1105   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.4328    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.3205   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    4.9581    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    4.2726    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.3774   -3.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.1985   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12802

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1

> <INCHI_KEY>
YJGVMLPVUAXIQN-HAEOHBJNSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.41

> <EXACT_MASS>
414.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.682572164218456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6227982693333332

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.015751296514601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229310382904514

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
103.905

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$