TPX
  Mrv0541 02241214132D          

 23 23  0  0  0  0            999 V2000
    2.2704    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559   -0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559   -1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.2899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 22  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  3 23  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08640

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1

> <INCHI_KEY>
IDDWUPNJUMHKFQ-DGCLKSJQSA-N

> <FORMULA>
C14H19NO5S

> <MOLECULAR_WEIGHT>
313.369

> <EXACT_MASS>
313.098393413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000118921097354

> <JCHEM_AVERAGE_POLARIZABILITY>
31.00966197164277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-formyl-2-[(4-methylbenzenesulfonamido)methyl]pentanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.5276219546666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.404161189567956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5825287664598195

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039577395932347

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
78.02880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

$$$$