LKM
  Mrv0541 02241213522D          

 35 37  0  0  0  0            999 V2000
   -5.5660   -8.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -9.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647  -10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498  -11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788  -11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498  -12.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -12.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788  -12.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932  -12.5868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807  -13.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057  -11.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077  -12.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222  -12.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7222  -11.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366  -11.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077  -11.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366  -12.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511  -12.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -12.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800  -12.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -13.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225  -10.9368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165  -12.2949    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
  7 34  1  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 35  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08112

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

> <INCHI_KEY>
IRJUSGUHNFMVCK-OAQYLSRUSA-N

> <FORMULA>
C23H19FN2O7S

> <MOLECULAR_WEIGHT>
486.47

> <EXACT_MASS>
486.089699867

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0003384665829875

> <JCHEM_AVERAGE_POLARIZABILITY>
47.357763702621426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.051626229999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518777928895135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968462211378303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867025840449275

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08112

> <DRUG_GROUPS>
experimental

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

$$$$