IQS
  Mrv0541 02241213472D          

 18 19  0  0  0  0            999 V2000
   -0.6145   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    0.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.5518    0.0000 C   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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07997

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

> <INCHI_KEY>
PJWUXKNZVMEPPH-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S

> <MOLECULAR_WEIGHT>
265.331

> <EXACT_MASS>
265.088497429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.987589837886889

> <JCHEM_AVERAGE_POLARIZABILITY>
27.339568751554502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.10264418835837558

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.072229383267693

> <JCHEM_PKA_STRONGEST_BASIC>
8.924526169848336

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
70.1303

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE

$$$$