Mrv1572004121615142D          

 30 33  0  0  0  0            999 V2000
    1.0605    0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0605   -0.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0749   -0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7948    0.7342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3695   -0.7197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3502   -0.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0749   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2698    0.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7803   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -1.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -1.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
  1 21  1  1  0  0  0
  9 22  1  1  0  0  0
  3 23  1  1  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 26 16  1  0  0  0  0
 27 26  1  0  0  0  0
  2 28  1  6  0  0  0
  5 29  1  1  0  0  0
  6 30  1  6  0  0  0
 10 12  1  0  0  0  0
  6  5  1  0  0  0  0
  7 18  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00896

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1

> <INCHI_KEY>
QTTRZHGPGKRAFB-OOKHYKNYSA-N

> <FORMULA>
C24H34O3

> <MOLECULAR_WEIGHT>
370.533

> <EXACT_MASS>
370.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.912983745809996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.381232338666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85963298156634

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.76198652282969

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20923848180833093

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
109.06759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimexolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00896

> <SECONDARY_ACCESSION_NUMBERS>
APRD01220

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rimexolone

> <SYNONYMS>
Rimexolon; Rimexolona; Rimexolone

> <PRODUCTS>
Vexol; Vexol Ophthalmic Suspension - 1%

$$$$