Mrv1718005151816242D          

 37 38  0  0  1  0            999 V2000
    6.8770    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8770   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1610   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -0.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6102    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
  9 16  1  1  0  0  0
 17 11  1  0  0  0  0
 13 18  1  1  0  0  0
 19 16  1  0  0  0  0
 20 10  2  0  0  0  0
 21 19  2  0  0  0  0
 22 18  1  0  0  0  0
 23 18  2  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 28 22  2  0  0  0  0
 29 14  1  0  0  0  0
 30 26  1  0  0  0  0
 31 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33 25  1  0  0  0  0
 34 25  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  2  0  0  0  0
 37 31  2  0  0  0  0
 15 14  2  0  0  0  0
 28 26  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002322

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.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.C4H4O4/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;5-3(6)1-2-4(7)8/h5-12,20-21H,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,21+;/m1./s1

> <INCHI_KEY>
WHBXLOWLFLTDMD-WECFPGDBSA-N

> <FORMULA>
C26H30N2O8S

> <MOLECULAR_WEIGHT>
530.59

> <EXACT_MASS>
530.172287108

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
43.726468511296396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diltiazem; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002322

> <NAME>
Diltiazem maleate

> <DRUG_DRUGBANK_ID>
DB00343

> <DRUG_NAME>
Diltiazem

> <CAS_NUMBER>
139492-78-7

> <UNII>
896626Q8XW

$$$$