CP8
  Mrv0541 02231215582D          

 27 30  0  0  0  0            999 V2000
   -1.8244   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.4447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3190    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02118

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02118

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-271485

> <SYNONYMS>
(6S)-4-Benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzothiazol-5-yl)-3-morpholinone

$$$$