Mrv1909 01072122412D          

 27 29  0  0  0  0            999 V2000
    0.3603    0.1670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.0940    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.9104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4466   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.6861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
  5 10  1  1  0  0  0
 11  2  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 19  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
  7  6  2  0  0  0  0
 18 16  1  0  0  0  0
 26 25  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  1  27  -1
M  END
> <DATABASE_ID>
DBMET03225

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CC[N](C)(C)[O-])C(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O4S/c1-22(2,25)13-12-21-16-6-4-5-7-17(16)27-19(18(23)20(21)24)14-8-10-15(26-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/q-1/t18-,19+/m1/s1

> <INCHI_KEY>
PJQUQWIQULWDLH-MOPGFXCFSA-N

> <FORMULA>
C20H24N2O4S

> <MOLECULAR_WEIGHT>
388.48

> <EXACT_MASS>
388.146227015

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02576704179489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-5-{2-[dimethyl(oxido)amino]ethyl}-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
107.25970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03225

> <NAME>
Deacetyl diltiazem N-oxide

$$$$