448940
  -OEChem-10191719373D

 46 49  0     1  0  0  0  0  0999 V2000
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    2.2994   -2.3675    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.6741    0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    0.2487    1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    0.5178    1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -0.9083   -0.1639 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0925   -0.1785   -0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -2.3032   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4795   -0.7448    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.1308    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.2573   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.9341   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -1.3509   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.0766    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -2.1444   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671   -2.4680   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -1.8090    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.1138   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -0.3584    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037   -0.8967   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.8943   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.7548   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.7420    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.4777   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    3.4648    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    3.3325   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -3.3197   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -0.4013    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.0811    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -1.8523   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.0593   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -0.6585    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -2.5875   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -3.1481   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.3877    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -1.8592    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.9772   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    1.6854   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -1.9158   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.2759   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -0.5093   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.0912   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    2.8564    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    2.3727   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.1302    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    3.8942    0.0086 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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  5 19  2  0  0  0  0
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 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CN(CC2=CC=CC=C2)C(=O)CO1)C1=CC2=C(C=C1)N(C)S(=O)(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

> <INCHI_KEY>
CIUMOGWIMXNXSQ-GOSISDBHSA-N

> <FORMULA>
C19H20N2O4S

> <MOLECULAR_WEIGHT>
372.438

> <EXACT_MASS>
372.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8422356671483414e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40830984823397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-1,3-dihydro-2lambda6,1-benzothiazole-2,2-dione

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0803623893333332

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.721005481369566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54632748465423

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2461594999838015

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
97.89740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$