TPY
  Mrv0541 02241214132D          

 25 25  0  0  0  0            999 V2000
    2.3660    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6515   -0.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6515   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    1.5875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.1750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.7670    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 24  1  6  0  0  0
  3  4  1  0  0  0  0
  3 14  1  1  0  0  0
  3 25  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 12  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_ID>
DB08641

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1

> <INCHI_KEY>
JPQYVEFTAZEPOD-BXKDBHETSA-N

> <FORMULA>
C13H16N2O7S

> <MOLECULAR_WEIGHT>
344.34

> <EXACT_MASS>
344.067821566

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0030359832926132

> <JCHEM_AVERAGE_POLARIZABILITY>
31.310173181885197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9541847546666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.49889917455233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0945331276566095

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039577395952107

> <JCHEM_POLAR_SURFACE_AREA>
143.68

> <JCHEM_REFRACTIVITY>
79.30810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08641

> <DRUG_GROUPS>
experimental

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

$$$$