Mrv2304 07102322002D          

 29 31  0  0  0  0            999 V2000
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   -1.6793   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003282

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)C1=C(C=CC=C1)C1=C2C=CC(=N)C(Br)=C2OC2=C1C=CC(N)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H14Br2N2O3.ClH/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23;/h2-9,24H,25H2,1H3;1H

> <INCHI_KEY>
MUDCDMMNYVJLEB-UHFFFAOYSA-N

> <FORMULA>
C21H15Br2ClN2O3

> <MOLECULAR_WEIGHT>
538.62

> <EXACT_MASS>
535.913796

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9681391374173822

> <JCHEM_AVERAGE_POLARIZABILITY>
42.927663771257194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(6-amino-4,5-dibromo-3-imino-3H-xanthen-9-yl)benzoate hydrochloride

> <JCHEM_LOGP>
4.440437278333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.819488566049125

> <JCHEM_POLAR_SURFACE_AREA>
85.4

> <JCHEM_REFRACTIVITY>
138.6053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
th-9402 free base hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003282

> <NAME>
TH-9402

> <DRUG_DRUGBANK_ID>
DB17148

> <DRUG_NAME>
TH-9402 free base

> <CAS_NUMBER>
174230-05-8

> <UNII>
RVY229824B

$$$$