EQU
  Mrv0541 02231216592D          

 21 24  0  0  0  0            999 V2000
    2.7894    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2712   -0.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003650

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

> <INCHI_KEY>
PDRGHUMCVRDZLQ-WMZOPIPTSA-N

> <FORMULA>
C18H18O2

> <MOLECULAR_WEIGHT>
266.3343

> <EXACT_MASS>
266.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106240961429478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),2(7),3,5,8-pentaen-14-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.299056170666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.584238089474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778880920403427

> <JCHEM_PKA_STRONGEST_BASIC>
-5.497017869942497

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.03559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
equilenin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4692

> <NAME>
Equilenin

> <CAS>
517-09-9

> <TYPES>
Organic Compound; Animal Toxin; Natural Compound

$$$$