TCK
  Mrv0541 02241214122D          

 22 22  0  0  0  0            999 V2000
   -0.9577    0.8730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.1586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1327   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.9848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 12 11  1  1  0  0  0
 11  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 14  2  0  0  0  0
 13 20  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
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08603

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCCN)(NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1

> <INCHI_KEY>
RDFCSSHDJSZMTQ-ZDUSSCGKSA-N

> <FORMULA>
C14H21ClN2O3S

> <MOLECULAR_WEIGHT>
332.846

> <EXACT_MASS>
332.096140945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983151180964209

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05600858897273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.5618002152320143

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.478199749839655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.869845359309165

> <JCHEM_PKA_STRONGEST_BASIC>
10.471906904681076

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
84.3488

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide

$$$$