Mrv1572004221605482D          

 24 23  0  0  0  0            999 V2000
   -0.2632    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -2.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -1.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -1.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    1.1289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  4  0  0  0
 16 11  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002017

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(C)C1=C(C=C(C=C1)C(O)=NC(N)=N)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O3S.CH4O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18;1-5(2,3)4/h4-7H,1-3H3,(H4,13,14,15,16);1H3,(H,2,3,4)

> <INCHI_KEY>
FNDLQABGYJQJPH-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O6S2

> <MOLECULAR_WEIGHT>
379.45

> <EXACT_MASS>
379.087177756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.147140687355677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-carbamimidoyl-3-methanesulfonyl-4-(propan-2-yl)benzene-1-carboximidic acid; methanesulfonic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
-0.5770309246278794

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.696399574734155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.382960540279353

> <JCHEM_PKA_STRONGEST_BASIC>
14.999991278719774

> <JCHEM_POLAR_SURFACE_AREA>
116.6

> <JCHEM_REFRACTIVITY>
84.68919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-4-isopropyl-3-methanesulfonylbenzenecarboximidic acid; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002017

> <NAME>
Cariporide Mesylate

> <DRUG_DRUGBANK_ID>
DB06468

> <DRUG_NAME>
Cariporide

> <CAS_NUMBER>
159138-81-5

> <UNII>
0543W2JFRZ

$$$$