Mrv0541 02231218162D          

 25 26  0  0  1  0            999 V2000
    3.5220    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06288

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

> <INCHI_KEY>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

> <FORMULA>
C17H27N3O4S

> <MOLECULAR_WEIGHT>
369.479

> <EXACT_MASS>
369.172227057

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9497542711430519

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82259907202021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.2512876846666668

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.611193365980647

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.031680678638697

> <JCHEM_PKA_STRONGEST_BASIC>
8.276511321314072

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
99.84480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06288

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amisulpride

> <SYNONYMS>
4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide; 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-O-anisamide; Aminosultopride; Amisulprida; Amisulpride; Amisulpridum

> <PRODUCTS>
Barhemsys

> <INTERNATIONAL_BRANDS>
Deniban; Solian

$$$$