9609736
  -OEChem-05181320242D

 36 38  0     0  0  0  0  0  0999 V2000
    2.8660    1.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9609736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAQYAAAADAjBXgSz8fJqEAigAzZjZACShCkhCjAcmDgwZJiIIOLgkZGEIAhgmALIyCcQgIAOEAAAAAACAAAgAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(4-methylsulfanylphenyl)methyleneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[4-(methylthio)phenyl]methylideneamino]-2-quinolinamine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-[4-(methylthio)benzylidene]amino]-(2-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3S/c1-21-15-9-6-13(7-10-15)12-18-20-17-11-8-14-4-2-3-5-16(14)19-17/h2-12H,1H3,(H,19,20)/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
IDMSLNNTVKEYRN-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
293.098668

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
293.3861

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)/C=N/NC2=NC3=CC=CC=C3C=C2

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.098668

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
2  6  8
2  8  8
5  6  8
5  7  8
5  9  8
6  10  8
7  11  8
8  11  8
9  12  8

$$$$