WW7
  Mrv0541 02231217442D          

 22 23  0  0  0  0            999 V2000
   -1.4418   -0.4783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.4092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7016   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04513

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

> <INCHI_KEY>
IDEHCMNLNCJQST-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN2O2S

> <MOLECULAR_WEIGHT>
340.868

> <EXACT_MASS>
340.101226323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976884061835368

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11793511315746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4452638349651328

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721942028909464

> <JCHEM_PKA_STRONGEST_BASIC>
10.378406946930706

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.02940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04513

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide

$$$$