Mrv2304 04102414272D          

 23 23  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  2  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   1   1  22  -1
M  END
> <DATABASE_ID>
DB18729

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=CC(=CC=C1O)\[As]=[As]\C1=CC=C(O)C(NCOS[O-])=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-21-22-20;/h1-6,17-20H,7,16H2;/q;+1/p-1

> <INCHI_KEY>
CXFGBOZIEIIEIH-UHFFFAOYSA-M

> <FORMULA>
C13H13As2N2NaO4S

> <MOLECULAR_WEIGHT>
466.15

> <EXACT_MASS>
465.892562

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9992733791112178

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98462440016145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium {[({5-[(1E)-2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]-2-hydroxyphenyl}amino)methoxy]sulfanyl}olate

> <JCHEM_LOGP>
2.7329999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.098814522086538

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47990314076276

> <JCHEM_PKA_STRONGEST_BASIC>
4.129995283676044

> <JCHEM_POLAR_SURFACE_AREA>
110.80000000000001

> <JCHEM_REFRACTIVITY>
76.8907

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium [({5-[(1E)-2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]-2-hydroxyphenyl}amino)methoxy]sulfanylolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18729

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Neoarsphenamine

> <SYNONYMS>
Neosalvarsan; Novarsenol; Sodium p,p'-dihydroxy-m,m'-diaminoarsenobenzene-n-monomethanol sulfoxylate; Sulfoxylic acid, mono(((5-((3-amino-4-hydroxyphenyl)diarsenyl)-2-hydroxyphenyl)amino)methyl) ester, sodium salt (1:1)

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