BHY
  Mrv0541 02241213262D          

 30 31  0  0  0  0            999 V2000
   -3.6987   -1.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    2.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    3.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    3.0131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -1.5244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -2.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    0.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2698   -1.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9843   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    0.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CNS(C)(=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@@]([H])(C)CNS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
ZESUARCHWPARIF-HOTGVXAUSA-N

> <FORMULA>
C20H28N2O4S2

> <MOLECULAR_WEIGHT>
424.577

> <EXACT_MASS>
424.149048774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001699273512371816

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99376052298919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-{4'-[(2R)-1-methanesulfonamidopropan-2-yl]-[1,1'-biphenyl]-4-yl}propyl]methanesulfonamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.8070469426666664

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.547847039070934

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94578693173945

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
112.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide

$$$$