MN8
  Mrv0541 02241213552D          

 22 24  0  0  0  0            999 V2000
   -2.4092    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.7017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4314   -1.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08192

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(CN1)C=CC=C2)C1=NC(C(O)=O)=C(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1

> <INCHI_KEY>
HCUGCUQZFBURHR-LBPRGKRZSA-N

> <FORMULA>
C16H18N2O2S

> <MOLECULAR_WEIGHT>
302.391

> <EXACT_MASS>
302.10889852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.526356535786578

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11019117879663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.197357463283739

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5165839181939957

> <JCHEM_PKA_STRONGEST_BASIC>
6.9541619249688935

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
82.44500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

$$$$