46937131
  -OEChem-10051721163D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.6829    1.6481   -0.0861 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.0455    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -1.8697   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    0.1392    1.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.8737    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    0.5523    0.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6515   -0.1582   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.0714   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    0.5892    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    0.2439    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.3092    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.5709   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.0909   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.3629   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.2975    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -0.7217    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.3166   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    0.0155   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657    1.7873   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.0492    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308   -1.8737    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.6341    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.2208   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2909   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.1344    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    1.6761    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.8786    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.2801   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.6275   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    0.5602    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -0.5397   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.0554   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8921    2.3236    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    1.5721    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    2.9750    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6155    2.0597   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.7037   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -3.8171    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 10  1  0  0  0  0
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 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08192

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HCUGCUQZFBURHR-LBPRGKRZSA-N/SDF?record_type=3d

> <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

$$$$