Mrv1909 01072122562D          

 28 30  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
    1.5979   -0.5471    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
    1.1854   -1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.9294    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    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -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
   -2.1611    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.5471    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
   -1.3524   -3.1726    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  8  1  0  0  0  0
 12  2  2  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 17  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  2  0  0  0  0
  7  6  2  0  0  0  0
 20 18  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03227

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1

> <INCHI_KEY>
ALISTFINEQANJP-UXHICEINSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.49

> <EXACT_MASS>
400.145678435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9313003598981501

> <JCHEM_AVERAGE_POLARIZABILITY>
41.809723555934944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.400084673502587

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.861042483332009

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50851217796119

> <JCHEM_PKA_STRONGEST_BASIC>
8.15464322636805

> <JCHEM_POLAR_SURFACE_AREA>
70.08

> <JCHEM_REFRACTIVITY>
109.88400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03227

> <NAME>
O-desmethyl diltiazem

> <UNII>
WHL9DZ4AZW

$$$$