IQP
  Mrv0541 02241213472D          

 21 23  0  0  0  0            999 V2000
   -0.3776    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.3755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0513   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -2.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 21  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07996

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CNCCN1S(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <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/t11-/m0/s1

> <INCHI_KEY>
InChIKey=BDVFVCGFMNCYPV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.158986621451692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-2-methylpiperazine-1-sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6790797129999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
291.369

> <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>
77.47679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S)-2-methylpiperazine-1-sulfonyl]isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

$$$$