Mrv0541 02231216242D          

 29 31  0  0  1  0            999 V2000
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9441   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -1.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  4 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02706

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=N/C(=O)[C@H](CS)CCC1=CC=CC=C1)\C1=CC=C(CN2C=NN=N2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m0/s1

> <INCHI_KEY>
InChIKey=DUKDFMPUZRDWLT-NNLSSIJJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62150525259129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
429.092930879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.4259754430000005

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
429.516

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.0880198191949

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0729721991671926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0795463523119988

> <JCHEM_POLAR_SURFACE_AREA>
110.33

> <JCHEM_REFRACTIVITY>
124.74360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercaptocarboxylate Inhibitor

$$$$