I5S
  Mrv0541 02241213452D          

 28 30  0  0  0  0            999 V2000
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   -5.5845   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.4203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07947

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(COCCNCCNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

> <INCHI_KEY>
AUHWQSZMVMMRLM-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN3O3S

> <MOLECULAR_WEIGHT>
419.925

> <EXACT_MASS>
419.107039982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9626393231575221

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08298283937516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3553397002872085

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046892878636614

> <JCHEM_PKA_STRONGEST_BASIC>
8.418993632241053

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
110.5912

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE

$$$$