BDL
  Mrv0541 02241213262D          

 25 26  0  0  0  0            999 V2000
   -0.6192   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0481    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.4255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07446

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
FBSVJQQVDISETN-QGZVFWFLSA-N

> <FORMULA>
C18H21NO4S

> <MOLECULAR_WEIGHT>
347.429

> <EXACT_MASS>
347.119128855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0003866860450967

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059754249348956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[1,1'-biphenyl]-4-sulfonamido}-4-methylpentanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.7510357203333338

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.18276674725399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4304841100274177

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.50090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(biphenyl-4-ylsulfonyl)-D-leucine

$$$$