Mrv1652310211602492D          

 22 24  0  0  0  0            999 V2000
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.0215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -5.2273    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
  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12864

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(NC2=CC=C(C=C2)[As]2SCC(CO)S2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)

> <INCHI_KEY>
JCYZMTMYPZHVBF-UHFFFAOYSA-N

> <FORMULA>
C12H15AsN6OS2

> <MOLECULAR_WEIGHT>
398.33

> <EXACT_MASS>
397.996471

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
36.729085476056824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.3353000000000002

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.025313176664785

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765333128301332

> <JCHEM_PKA_STRONGEST_BASIC>
7.170144523405037

> <JCHEM_POLAR_SURFACE_AREA>
122.97

> <JCHEM_REFRACTIVITY>
90.67899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melarsoprol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Melarsoprol

> <SYNONYMS>
Melarsoprol

$$$$