C4H
  Mrv0541 02241213292D          

 27 28  0  0  0  0            999 V2000
   -2.6605    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -0.6050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 14 27  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07526

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(=O)(=O)NCCCCNC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)

> <INCHI_KEY>
XPCVYJATJSZGJU-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O3S2

> <MOLECULAR_WEIGHT>
409.566

> <EXACT_MASS>
409.149383125

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015098416547677635

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47934282279864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.170792557333332

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.33132650092863

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70459079386794

> <JCHEM_PKA_STRONGEST_BASIC>
4.6286761356969395

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
113.32519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE

$$$$