2BL
  Mrv0541 02241213062D          

 23 23  0  0  0  0            999 V2000
    1.6136   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991   -0.3834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8991    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -1.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 20  1  6  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 21  1  1  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06951

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

> <INCHI_KEY>
KPHLTCNXHCHMOW-MNOVXSKESA-N

> <FORMULA>
C13H17NO6S

> <MOLECULAR_WEIGHT>
315.342

> <EXACT_MASS>
315.077657971

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.993820064667105

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73394592462334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.7088646246666663

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.823285568632151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1509966449397537

> <JCHEM_POLAR_SURFACE_AREA>
120.77

> <JCHEM_REFRACTIVITY>
73.94319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid

$$$$