Mrv1909 11151923292D          

 20 22  0  0  0  0            999 V2000
   -2.4721   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    2.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -0.4431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  9  5  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03118

> <DATABASE_NAME>
drugbank

> <SMILES>
O\C(=C/C(=O)C1=CNC2=CC=C(Cl)C=C12)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-

> <INCHI_KEY>
LKVXXMOMTRBUQI-WCIBSUBMSA-N

> <FORMULA>
C12H8ClN5O2

> <MOLECULAR_WEIGHT>
289.677

> <EXACT_MASS>
289.036652232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
27.226160248436987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.4729197903333335

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.700008709407947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.387977981895851

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5027158736716617

> <JCHEM_POLAR_SURFACE_AREA>
107.55000000000001

> <JCHEM_REFRACTIVITY>
76.39840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03118

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-one

> <SYNONYMS>
1-(5-Chloroindol-3-YL)-3-hydroxy-3-(2H-tetrazol-5-YL)-propenone

$$$$