5284549
  -OEChem-10051719253D

 35 36  0     1  0  0  0  0  0999 V2000
    1.2375   -2.0401    0.3036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3066    0.4406 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.4193    0.1136 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.9855   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.4163    1.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.5099    1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    1.8532    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    1.9697    0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -0.0776   -1.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.0327    0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3805    1.0515   -0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4687   -0.0075   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.4367   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.8490    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.9325   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.0585   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2252   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.5894   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    3.5541    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.5074    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.6271   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.5657   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.4450   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -2.6678    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.4824   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.3421   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    2.6948    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    2.0681   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.8624   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    3.1280   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    4.3586    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    3.0422    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    4.0135    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    0.5131   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -1.0809   -1.5745 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 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

> <INCHI_KEY>
IAVUPMFITXYVAF-XPUUQOCRSA-N

> <FORMULA>
C10H16N2O4S3

> <MOLECULAR_WEIGHT>
324.44

> <EXACT_MASS>
324.02721908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35984872112422067

> <JCHEM_AVERAGE_POLARIZABILITY>
31.554520288675878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.12213324118635148

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.782180963422169

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.159008300686995

> <JCHEM_PKA_STRONGEST_BASIC>
6.875389580932636

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.46110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$