Mrv1909 12231903012D          

 22 22  0  0  0  0            999 V2000
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.6187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13025

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(=CC=C1OC)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)

> <INCHI_KEY>
JTVPZMFULRWINT-UHFFFAOYSA-N

> <FORMULA>
C15H24N2O4S

> <MOLECULAR_WEIGHT>
328.427

> <EXACT_MASS>
328.145677956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866688962025442

> <JCHEM_AVERAGE_POLARIZABILITY>
35.576526997408685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.46245988433333407

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.22363465634576

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.231479499713632

> <JCHEM_PKA_STRONGEST_BASIC>
8.869324627826513

> <JCHEM_POLAR_SURFACE_AREA>
75.71

> <JCHEM_REFRACTIVITY>
88.0162

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13025

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tiapride

> <SYNONYMS>
Thiapride; Tiaprida; Tiapride; Tiapridum

> <INTERNATIONAL_BRANDS>
Gramalil; Italprid; Luxoben; Sereprile; Tiapridal

> <SALTS>
Tiapride hydrochloride

$$$$