LK4
  Mrv0541 02241213522D          

 34 36  0  0  0  0            999 V2000
   -7.1480    4.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  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  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 34  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08108

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCC1=CC=C(C=C1)C#N)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

> <INCHI_KEY>
PUHRQSFXADUGJW-OAQYLSRUSA-N

> <FORMULA>
C23H20N2O7S

> <MOLECULAR_WEIGHT>
468.479

> <EXACT_MASS>
468.099121694

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000338453546406

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14440051071449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{6-[(4-cyanophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.908924293666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518881359493017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968481579726704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8665192853640065

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID

$$$$