896
  Mrv0541 02231215052D          

 27 30  0  0  1  0            999 V2000
    3.9559    0.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 17  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  6  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00896

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)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>
InChIKey=QTTRZHGPGKRAFB-PAIWTFDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.028897716374274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.250794954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.381232338666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
370.525

> <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>
54.37

> <JCHEM_REFRACTIVITY>
109.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rimexolone

> <BRANDS>
Vexol

$$$$