11956740
  -OEChem-03042113473D

 38 39  0     1  0  0  0  0  0999 V2000
    3.2225    1.0668    0.2382 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.2014    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -0.6348   -2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.0220   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.0069   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    2.0620    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.4753   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    3.2086    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -1.0201    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9394   -1.3862    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.2250    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.3303    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -0.3440    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    0.9367    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.8839    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.3854    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.4391    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.4919    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -0.0915   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -1.1490   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    0.1801   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -2.2334   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    2.1915    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    0.8490   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219   -1.9265   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.9141   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -2.0537    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312    0.6076    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1377   -0.1313    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -0.9908    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    1.8104   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -2.3625    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -2.4480    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -3.1915   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -2.0464   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -2.3493    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -0.0306   -2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.4894   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 38  1  0  0  0  0
  6 24  2  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O5S/c1-8(15(19)20)7-23-12-4-3-10(5-11(12)6-17)14-18-9(2)13(24-14)16(21)22/h3-5,8H,7H2,1-2H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
LCBACLAPKJRMIF-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O5S

> <MOLECULAR_WEIGHT>
346.36

> <EXACT_MASS>
346.062342733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999825759746267

> <JCHEM_AVERAGE_POLARIZABILITY>
34.907768694058376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-carboxy-2-methylethoxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

> <JCHEM_LOGP>
2.534608588333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.583954282917282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7505768385375875

> <JCHEM_PKA_STRONGEST_BASIC>
0.3927364634606788

> <JCHEM_POLAR_SURFACE_AREA>
120.51

> <JCHEM_REFRACTIVITY>
95.54309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$