Mrv1652312161600442D          

 20 22  0  0  0  0            999 V2000
   -1.0717    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  4  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  6  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07996

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CNCCN1S(=O)(=O)C1=C2C=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

> <INCHI_KEY>
BDVFVCGFMNCYPV-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O2S

> <MOLECULAR_WEIGHT>
291.37

> <EXACT_MASS>
291.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.849682832801697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6790797129999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.32839217370959

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-methylpiperazine-1-sulfonyl)isoquinoline

> <SYNONYMS>
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine; 1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine

$$$$