CKI
  Mrv0541 02231217072D          

 18 19  0  0  0  0            999 V2000
   -1.0311   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.7725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    0.1225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    0.1225    0.0000 N   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  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
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 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>
DB03693

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNS(=O)(=O)C1=CC=C(Cl)C2=C1C=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

> <INCHI_KEY>
OGKYMFFYOWUTKV-UHFFFAOYSA-N

> <FORMULA>
C11H12ClN3O2S

> <MOLECULAR_WEIGHT>
285.75

> <EXACT_MASS>
285.03387504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9835419461702083

> <JCHEM_AVERAGE_POLARIZABILITY>
27.462996458646963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.10191991714930923

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557321846186039

> <JCHEM_PKA_STRONGEST_BASIC>
8.918742876705062

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
70.16050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03693

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide

$$$$