Mrv1718005151816142D          

 30 31  0  0  0  0            999 V2000
    0.3604    0.1672    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
   -0.8017   -0.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    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   -0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.1672    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
    0.5169    1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2155    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.4326    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
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    0.7298    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
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    2.4229   -0.5472    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
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   -2.8758    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 29 23  2  0  0  0  0
  7  6  2  0  0  0  0
 20 18  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000865

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1

> <INCHI_KEY>
HDRXZJPWHTXQRI-BHDTVMLSSA-N

> <FORMULA>
C22H27ClN2O4S

> <MOLECULAR_WEIGHT>
450.98

> <EXACT_MASS>
450.1380062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.726468511296396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7272518843333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860751889993132

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
114.36630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diltiazem hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000865

> <NAME>
Diltiazem hydrochloride

> <DRUG_DRUGBANK_ID>
DB00343

> <DRUG_NAME>
Diltiazem

> <CAS_NUMBER>
33286-22-5

> <UNII>
OLH94387TE

$$$$