Mrv1909 03042118472D          

 24 25  0  0  0  0            999 V2000
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   -2.3870   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6024    1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9349    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    3.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    3.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2675    1.9533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -4.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
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  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03281

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03281

> <NAME>
67M-4

> <UNII>
NRN27Y63ZG

$$$$