Mrv0541 02231215572D          

 27 30  0  0  0  0            999 V2000
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB02086

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1O)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1

> <INCHI_KEY>
AYGYLFIDAXGERM-UHFFFAOYSA-O

> <FORMULA>
C24H20AsO2

> <MOLECULAR_WEIGHT>
415.336

> <EXACT_MASS>
415.067926301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9169020939240822

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53981314346426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxyphenyl)triphenylarsanium

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.589999999999999

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.49634487272094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.043025879489685

> <JCHEM_PKA_STRONGEST_BASIC>
-6.382487153964412

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
105.85900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02086

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

$$$$