Mrv0541 07091309132D          

 28 30  0  0  0  0            999 V2000
    4.4613   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  6  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00362

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1

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

> <INCHI_KEY>
YOMLDISQSWWYOT-FIWHBWSRSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.491

> <EXACT_MASS>
400.145677956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936994968845586

> <JCHEM_AVERAGE_POLARIZABILITY>
42.428069017420576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3442039469999996

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860890473676047

> <JCHEM_PKA_STRONGEST_BASIC>
9.197975428837813

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
109.07159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00362

> <NAME>
N-Desmethyldiltiazem

$$$$