Mrv1909 12231903022D          

 23 22  0  0  0  0            999 V2000
    4.4120   -1.4058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    0.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    1.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    0.5623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    0.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002373

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O4S.ClH/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);1H

> <INCHI_KEY>
OTFDPNXIVHBTKW-UHFFFAOYSA-N

> <FORMULA>
C15H25ClN2O4S

> <MOLECULAR_WEIGHT>
364.89

> <EXACT_MASS>
364.1223562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <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 hydrochloride

> <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>
DBSALT002373

> <NAME>
Tiapride hydrochloride

> <DRUG_DRUGBANK_ID>
DB13025

> <DRUG_NAME>
Tiapride

> <CAS_NUMBER>
51012-33-0

> <UNII>
25N106WEDO

$$$$