Mrv1718005221821172D          

 32 36  0  0  0  0            999 V2000
    0.0797   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    1.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -1.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.0140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6347   -0.4264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6347    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5086    0.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5039    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.0140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5536   -0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 15 22  2  0  0  0  0
 23 22  1  0  0  0  0
 13 23  1  0  0  0  0
 12 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 18  1  6  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
 26  1  1  0  0  0  0
 26 27  1  1  0  0  0
  1 28  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  6  0  0  0
 29  3  1  0  0  0  0
 29  8  1  0  0  0  0
 29 30  1  1  0  0  0
  2 31  1  0  0  0  0
 31 29  1  0  0  0  0
 31 10  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08059

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

> <INCHI_KEY>
QDLHCMPXEPAAMD-QAIWCSMKSA-N

> <FORMULA>
C23H24O8

> <MOLECULAR_WEIGHT>
428.4319

> <EXACT_MASS>
428.147117744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.97866492702228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.4426177013333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.18707004101998

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
106.8572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Wortmannin

> <SYNONYMS>
Wartmannin

$$$$