Mrv1909 09102020262D          

 24 25  0  0  0  0            999 V2000
   -3.6355    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -1.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    1.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.2064    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.2857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -0.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.0324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853   -1.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  2  0  0  0  0
 17 18  1  0  0  0  0
  5  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 16 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11528

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21AsN8S2/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)

> <INCHI_KEY>
MGEOLZFMLHYCFZ-UHFFFAOYSA-N

> <FORMULA>
C13H21AsN8S2

> <MOLECULAR_WEIGHT>
428.41

> <EXACT_MASS>
428.054655

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.920558974317898

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82118529302778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.44479999999999975

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
16.555132143787688

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.771626087736388

> <JCHEM_PKA_STRONGEST_BASIC>
9.978221679015233

> <JCHEM_POLAR_SURFACE_AREA>
154.78

> <JCHEM_REFRACTIVITY>
102.87489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11528

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Melarsomine

> <SYNONYMS>
Melarsomina; Melarsomine; Melarsominum

> <INTERNATIONAL_BRANDS>
Cymelarsan

> <SALTS>
Melarsomine dihydrochloride

$$$$