Mrv1652312081619482D          

 26 25  0  0  0  0            999 V2000
    0.1786    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    3.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    3.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.4781    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.8906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.8906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6031    0.0000 Cl  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
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001691

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NCCS[As](SCCN)C1=CC=C(NC2=NC(N)=NC(N)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21AsN8S2.2ClH/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13;;/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22);2*1H

> <INCHI_KEY>
WMZUMAJTJUZEKQ-UHFFFAOYSA-N

> <FORMULA>
C13H23AsCl2N8S2

> <MOLECULAR_WEIGHT>
501.32

> <EXACT_MASS>
500.008011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.901676678729515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N2-(4-{bis[(2-aminoethyl)sulfanyl]arsanyl}phenyl)-1,3,5-triazine-2,4,6-triamine dihydrochloride

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.44479999999999975

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
16.555132145084325

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.77161609334036

> <JCHEM_PKA_STRONGEST_BASIC>
9.97210651348904

> <JCHEM_POLAR_SURFACE_AREA>
154.78

> <JCHEM_REFRACTIVITY>
102.87489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melarsomine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001691

> <NAME>
Melarsomine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB11528

> <DRUG_NAME>
Melarsomine

> <CAS_NUMBER>
89141-50-4

> <UNII>
9CVA716Q71

$$$$