6323526
  -OEChem-10051721243D

 40 40  0     1  0  0  0  0  0999 V2000
    0.9928   -1.6619    0.9009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -2.2549   -1.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -1.8578    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -2.8007    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.8627    2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.0013    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.6869    0.6548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.0923   -0.8914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8702    0.9900    0.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6984   -0.1944   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    1.1155   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.4732   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    2.3593   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    2.0974    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.5997    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.2439    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.6315   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    1.0629   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.0818    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.2062   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.9576   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.1854   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.7421    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.7742   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.8914   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.1426    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.4317   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.0834    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.7595   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    3.1217    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    1.8267    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094    2.0899    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.2797    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.2890   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -3.1402   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    1.7472    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    0.1841   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    2.9157   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    2.1452   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009    1.5055   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IDDWUPNJUMHKFQ-DGCLKSJQSA-N/SDF?record_type=3d

> <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

$$$$