Mrv1652304282207012D          

 26 30  0  0  1  0            999 V2000
    0.6114   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5121   -0.2922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8600    0.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6789    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  1  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@@H]2OC3=CC=C4C(=O)C=C(OC4=C3[C@@H]2[C@@H]1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19+,20+/m1/s1

> <INCHI_KEY>
XBKLVCYSINXGAW-HOJAQTOUSA-N

> <FORMULA>
C21H18O5

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51550654230631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S,15S,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,4,7,9-tetraen-6-one

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7889213486666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.780259809083624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.415307762358722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.491092522281309

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
95.378

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S,15S,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,4,7,9-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0059861

> <GENERIC_NAME>
(-)-Pseudosemiglabrinol

$$$$