100
  Mrv0541 02231216422D          

 20 22  0  0  0  0            999 V2000
    0.1400   -2.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -2.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    2.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    0.6651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  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=NNN=N1

> <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>
InChIKey=LKVXXMOMTRBUQI-NYYWCZLTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.130060694632327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
289.036652232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8ClN5O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.884003626666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
289.677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.962526013665871

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.680834183321748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.20185153866423

> <JCHEM_POLAR_SURFACE_AREA>
107.54999999999998

> <JCHEM_REFRACTIVITY>
76.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone

$$$$