Mrv1909 01072122402D          

 26 28  0  0  0  0            999 V2000
    0.3604    0.1671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0025   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.0941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4467   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.9295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.5795    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 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
M  END
> <DATABASE_ID>
DBMET03224

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1

> <INCHI_KEY>
NZHUXMZTSSZXSB-MOPGFXCFSA-N

> <FORMULA>
C20H24N2O3S

> <MOLECULAR_WEIGHT>
372.481

> <EXACT_MASS>
372.150763334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9373848728842437

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34920092217126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.2861264739999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.116181899903093

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.334566239389723

> <JCHEM_PKA_STRONGEST_BASIC>
8.175272989306949

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
105.21480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03224

> <NAME>
Deacetyl diltiazem

$$$$