1179
  Mrv0541 09041214372D          

 32 36  0  0  1  0            999 V2000
    4.7435    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    1.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    1.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697    0.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0407    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7552   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01179

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O

> <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-XVVDYKMHSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.4053

> <EXACT_MASS>
414.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.637447609739303e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77514470614504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11R,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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0157512965146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2293103829045147

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01179

> <SECONDARY_ACCESSION_NUMBERS>
APRD01189; DB08417

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Podofilox

> <SYNONYMS>
(−)-podophyllotoxin; Podofilox; Podophyllinic acid lactone; Podophyllotoxin; PPT

> <PRODUCTS>
Condyline; Condylox; Condylox (podofilox)Topical Solution 0.5%; Podofilox; Wartec

> <INTERNATIONAL_BRANDS>
Podophyllotoxin 7

$$$$