3568827
  -OEChem-05251320582D

 46 50  0     0  0  0  0  0  0999 V2000
    7.2641    2.7327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 31  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3568827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACx9AAAHAQAAAAADAjBXgQwwPMIEACkAyRmRACCgCAhAiAImCA4ZJgIIOLAkZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-3-(2-quinolyl)quinoline-4-thione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(phenylmethyl)-3-(2-quinolinyl)-4-quinolinethione

> <PUBCHEM_IUPAC_NAME>
1-benzyl-3-quinolin-2-ylquinoline-4-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(phenylmethyl)-3-quinolin-2-yl-quinoline-4-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-3-(2-quinolyl)quinoline-4-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18N2S/c28-25-20-11-5-7-13-24(20)27(16-18-8-2-1-3-9-18)17-21(25)23-15-14-19-10-4-6-12-22(19)26-23/h1-15,17H,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
QDUJSFRZXMQJKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
378.11907

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.48882

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C=C(C(=S)C3=CC=CC=C32)C4=NC5=CC=CC=C5C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C=C(C(=S)C3=CC=CC=C32)C4=NC5=CC=CC=C5C=C4

> <PUBCHEM_CACTVS_TPSA>
48.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.11907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  15  8
11  19  8
11  20  8
12  14  8
13  16  8
14  16  8
15  21  8
17  18  8
17  22  8
18  21  8
18  23  8
19  24  8
2  4  8
2  8  8
20  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  28  8
3  10  8
3  17  8
4  12  8
4  6  8
6  13  8
6  9  8
7  8  8
7  9  8

$$$$