EMD
  Mrv0541 02231217182D          

 31 34  0  0  0  0            999 V2000
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   -4.1249   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9815   -2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    3.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0198    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  1  0  0  0
  7 31  1  6  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03944

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

> <INCHI_KEY>
IZLRMTJLQCLMKF-CYBMUJFWSA-N

> <FORMULA>
C22H23N3O4S

> <MOLECULAR_WEIGHT>
425.501

> <EXACT_MASS>
425.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.3049047941253934e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89027561121751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.411851008666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361871007186265

> <JCHEM_PKA_STRONGEST_BASIC>
0.6160458682624405

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
116.87189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03944

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

$$$$