Mrv0541 02231216302D          

 37 39  0  0  1  0            999 V2000
    7.3181    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    3.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7968    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -0.3462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7250   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    0.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9324    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4111    0.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0653    3.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4084    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    3.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    4.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5440    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3366    1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6504    0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
  8 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02859

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19+,20+,22-,23-,24+,25+,26-,27-,29-/m0/s1

> <INCHI_KEY>
InChIKey=WPMGNXPRKGXGBO-AKNGRICVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.31991850909456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
520.303618384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H44O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.494098699

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
520.6549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815801385127639

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.601558222358586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638011722151306

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
139.93519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Soraphen A

$$$$