Mrv1909 01072122322D          

 25 27  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
   -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 20  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>
DBMET03222

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(OC)C=C1)C=CC=C2

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

> <INCHI_KEY>
HNXJRKQNTGIDDU-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>
0.9936931937593592

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38403086398328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.9030785366666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11623046432285

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33486392986846

> <JCHEM_PKA_STRONGEST_BASIC>
9.197764308299304

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
99.92010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03222

> <NAME>
Deacetyl N-monodesmethyl diltiazem

> <UNII>
3QX2LKX8XZ

$$$$