Mrv0541 10091309232D          

 18 19  0  0  0  0            999 V2000
   10.6425   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2297   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -9.4875    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -8.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -9.8224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -8.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969  -11.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152  -10.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08928

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC(=CC=C1O)[As]1SCC(CO)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)

> <INCHI_KEY>
MRUDSZSRLQAPOG-UHFFFAOYSA-N

> <FORMULA>
C11H14AsNO3S2

> <MOLECULAR_WEIGHT>
347.285

> <EXACT_MASS>
346.963106116

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.029087224821650617

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80537419447777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl}acetamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.1142000000000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.82858588663066

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.523478073560646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.783282211685032

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
73.33429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arsthinol

> <SYNONYMS>
Arsthinenol; Arsthinol

> <INTERNATIONAL_BRANDS>
Balarsen

$$$$