Mrv1909 01072122432D          

 25 27  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   -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
  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 19  2  0  0  0  0
 25 21  2  0  0  0  0
  7  6  2  0  0  0  0
 18 16  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03226

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(O)C=C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
QYKYTLTVPBXRNC-MSOLQXFVSA-N

> <FORMULA>
C19H22N2O3S

> <MOLECULAR_WEIGHT>
358.46

> <EXACT_MASS>
358.13511375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9312935513066275

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5259958234116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

> <JCHEM_LOGP>
1.9588260103398425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.366096696413281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508102540976806

> <JCHEM_PKA_STRONGEST_BASIC>
8.154637454134503

> <JCHEM_POLAR_SURFACE_AREA>
64.01

> <JCHEM_REFRACTIVITY>
100.73250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03226

> <NAME>
Deacetyl O-desmethyl diltiazem

> <UNII>
JWM585056U

$$$$