3913
  -OEChem-02082112103D

 26 28  0     1  0  0  0  0  0999 V2000
    3.3519    1.4331   -0.3939 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.7196    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.7348   -1.0809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.3460    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.5078   -0.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705   -0.8462    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    0.4519   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    0.0885    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.1824   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -1.0509   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.9874    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.7501   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568    1.2881    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    0.4193    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.2397    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -2.4061    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0672   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316   -1.8774    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.5204    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.4937    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -0.4423   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.9661   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    1.6745    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -1.4268   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    2.1971    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.6531    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16561

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HLFSDGLLUJUHTE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C1CN2CC(N=C2S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2

> <INCHI_KEY>
HLFSDGLLUJUHTE-UHFFFAOYSA-N

> <FORMULA>
C11H12N2S

> <MOLECULAR_WEIGHT>
204.29

> <EXACT_MASS>
204.072119568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4857847972601052

> <JCHEM_AVERAGE_POLARIZABILITY>
22.224687049344613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole

> <JCHEM_LOGP>
2.3582269016666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.975299007898724

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
60.07840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

$$$$