5287902
  -OEChem-10051720293D

 38 39  0     1  0  0  0  0  0999 V2000
    0.3161    0.0769    2.0232 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -1.8520   -1.5501 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    4.0972   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    2.2340    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.5269   -2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.7292   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.5870   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.5708   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.2699    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1261    2.2489    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7211   -1.0387    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -1.4081    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.6236   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    3.2891   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -2.6987    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.6191   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    0.8399   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.0373   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.5664   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -0.9699    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.3887    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -2.9933   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.8119    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.7984    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    1.0852   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.5870    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.9357    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.0527   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    3.2937   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -2.4941    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -3.2838    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -3.3534    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    1.3302   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.8786   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -0.3000    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998   -2.9382    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.7768   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -4.0505   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1

> <INCHI_KEY>
SFVACKBZMIZHCK-ZWNOBZJWSA-N

> <FORMULA>
C14H16N2O4S2

> <MOLECULAR_WEIGHT>
340.418

> <EXACT_MASS>
340.05514839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.44374441078197946

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41647606647293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8640144113333337

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24421100912274

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.196794926543092

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8223744520221117

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
85.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$