54677470
  -OEChem-10051719233D

 36 38  0     1  0  0  0  0  0999 V2000
    1.6646   -1.7255    0.2514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -1.3172    0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.7611    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -2.9424   -0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    2.5564    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    2.2242   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -0.8103   -0.6777 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9500    0.0217   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    1.2205   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -0.6545    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7233    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.5364   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    1.2536    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.1909    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.9339   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.5737    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.0327   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.3255    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    1.0530    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.1362    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -0.4389    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    0.8888   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887   -1.1205    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -2.2627    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -0.3802   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.5449   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -1.9824   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    2.6544    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.7227    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    1.7274    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -0.9242    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.8314    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1645    1.6658   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271   -1.9032   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578   -1.5783    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8205   -0.4149    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
ZRVUJXDFFKFLMG-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O4S2

> <MOLECULAR_WEIGHT>
351.401

> <EXACT_MASS>
351.034747299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1228924052799678

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2536829056352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.6005813606666672

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.841996318045835

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.470933450309892

> <JCHEM_PKA_STRONGEST_BASIC>
0.47363239735985474

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
88.6249

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$