Mrv1652305271900082D          

 26 28  0  0  1  0            999 V2000
   24.8918  -12.0336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9744   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -10.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5500  -11.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6200  -13.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5620  -12.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9750  -13.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2070  -13.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1517   -8.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3880  -13.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4971  -14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2312  -11.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4062  -11.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.7456  -12.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0755  -12.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3324   -9.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8187  -13.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0483  -10.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580  -13.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8677   -9.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1551   -9.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8962  -14.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5130   -9.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2256  -10.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4156  -14.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899  -14.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
 12  3  1  1  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  1  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023076

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1

> <INCHI_KEY>
NZHUXMZTSSZXSB-MOPGFXCFSA-N

> <FORMULA>
C20H24N2O3S

> <MOLECULAR_WEIGHT>
372.481

> <EXACT_MASS>
372.150763334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.287081624952734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2861264739999996

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11618189990309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33456623938972

> <JCHEM_PKA_STRONGEST_BASIC>
8.175272989306949

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
105.21480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desacetyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023076

> <GENERIC_NAME>
Deacetyldiltiazem

$$$$