5288660
  -OEChem-10051719513D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.5464    1.1043   -1.6949 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.8918   -1.7631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -1.4687   -0.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.4277    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.3982    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.8453    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    2.1674    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    1.1787    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.3609    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    1.0622    0.1173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3769   -0.2448    0.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5429    2.6119   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.6779   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.9784    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.3774   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    3.6130   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.8513    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -3.0422    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.0122    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -2.5538   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -1.8465    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -1.5661   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -2.0774   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.9105    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.2513    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.7847    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    3.4866   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    2.6359   -2.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.7885   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.4632   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    3.0922   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    4.0495   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -3.6847    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -3.6379   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -1.5186   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -1.5376    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.8594    3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.0163   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.0111   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)[C@@]1([H])NC(C(O)=O)=C(C)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

> <INCHI_KEY>
JRYZEMHNDUZNMI-RYUDHWBXSA-N

> <FORMULA>
C14H16N2O5S2

> <MOLECULAR_WEIGHT>
356.417

> <EXACT_MASS>
356.050063012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0440496110026551

> <JCHEM_AVERAGE_POLARIZABILITY>
33.679757739555185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.022630663666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.21357809567179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045533200853695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27558421726594895

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
85.94560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$