Mrv1909 03042003322D          

 14 14  0  0  0  0            999 V2000
    1.0312    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.3020    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11382

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
WWXBHTZSYYGCSG-UHFFFAOYSA-N

> <FORMULA>
C7H9AsN2O4

> <MOLECULAR_WEIGHT>
260.079

> <EXACT_MASS>
259.977828203

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011354186401020891

> <JCHEM_AVERAGE_POLARIZABILITY>
19.989067264460715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamoylamino)phenyl]arsonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.01729999999999987

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.812072546774399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.496204411110972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6873883837365296

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
45.586099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11382

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Carbarsone

> <SYNONYMS>
Carbarson; Carbarsone; Carbarsonum; Pentarsone; Phenarsone

$$$$