Mrv1572009151517372D          

 29 32  0  0  1  0            999 V2000
   16.1182  -17.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182  -17.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8327  -18.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5472  -17.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5472  -17.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8327  -16.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2616  -18.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9761  -17.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9761  -17.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2616  -16.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6907  -16.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6907  -15.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9761  -15.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2616  -15.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1196  -16.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1196  -15.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4051  -15.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4038  -18.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4051  -14.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220  -14.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6930  -14.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8276  -14.5520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1196  -15.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5472  -15.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5472  -16.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9761  -16.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2616  -17.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6907  -17.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6907  -14.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 10 27  1  6  0  0  0
 11 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09091

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
YWDBSCORAARPPF-VWUMJDOOSA-N

> <FORMULA>
C21H30O4S

> <MOLECULAR_WEIGHT>
378.53

> <EXACT_MASS>
378.18648062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95708799637652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-sulfanylacetyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3189799020000006

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71952808862137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.570465688527815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468636542126173

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
103.52699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tixocortol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09091

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Tixocortol

> <SYNONYMS>
Tixocortol

> <PRODUCTS>
Rectovalone 250mg/100ml; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <SALTS>
Tixocortol pivalate

$$$$