Mrv1652312081619472D          

 38 39  0  0  1  0            999 V2000
    2.5950    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    0.0563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1745   -0.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6298   -0.8706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -0.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5302    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  6  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001394

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CC(O)=O)C(O)=O.COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S.C4H6O5/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;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;2-/m10/s1

> <INCHI_KEY>
IUSFTUWHKCSCDY-QTKZZPNDSA-N

> <FORMULA>
C26H32N2O9S

> <MOLECULAR_WEIGHT>
548.61

> <EXACT_MASS>
548.182851792

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
45.304940096319605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
12.860751889993125

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
114.36630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-malic acid; diltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001394

> <NAME>
Diltiazem malate

> <DRUG_DRUGBANK_ID>
DB00343

> <DRUG_NAME>
Diltiazem

> <CAS_NUMBER>
144604-00-2

> <UNII>
14Y6444DRP

$$$$