52599078
  -OEChem-05092400482D

 47 50  0     0  0  0  0  0  0999 V2000
    6.3411   -0.7259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -0.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -5.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819   -5.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    4.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    5.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824   -3.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149   -4.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -3.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -2.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -4.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -5.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -6.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -6.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -5.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    5.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    4.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    6.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    5.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3 14  1  0  0  0  0
  3 27  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52599078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAADx/AAAHgQYAAAADAjB3gQ/0PLIEAiuAzV3dACSgKJ1Ajkd2CE4ZNiIIPrg3ZGEIYhwiQLIyccYiMCOyAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-5-benzo[f]quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-amyl-1,3,4-thiadiazol-2-yl)benzo[f]quinoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4OS/c1-2-3-4-11-18-24-25-21(27-18)23-20(26)17-13-14-8-5-6-9-15(14)16-10-7-12-22-19(16)17/h5-10,12-13H,2-4,11H2,1H3,(H,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVMAPQFEPRPQGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
376.13578245

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=NN=C(S1)NC(=O)C2=CC3=CC=CC=C3C4=C2N=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=NN=C(S1)NC(=O)C2=CC3=CC=CC=C3C4=C2N=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.13578245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  25  8
11  12  8
11  13  8
11  19  8
12  14  8
12  21  8
13  16  8
13  20  8
14  15  8
15  16  8
19  23  8
20  24  8
21  26  8
23  24  8
26  27  8
3  14  8
3  27  8
5  17  8
5  6  8
6  25  8

$$$$