Mrv1652306231722422D          

 27 30  0  0  1  0            999 V2000
   -0.2888    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0219   -0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -2.6916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.9268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.5504    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 15 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
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13448

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@@H]2CCC(C)(C)[C@@H]1C[C@@H](C2)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16+/m1/s1

> <INCHI_KEY>
AMHPTVWBZSYFSS-OAGGEKHMSA-N

> <FORMULA>
C21H27NO3S2

> <MOLECULAR_WEIGHT>
405.57

> <EXACT_MASS>
405.143236081

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46190086510783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.01014221691052

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.398250063108035

> <JCHEM_PKA_STRONGEST_BASIC>
9.36256818935029

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
107.83420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl hydroxybis(thiophen-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mazaticol

> <SYNONYMS>
Mazaticol

$$$$