9593827
  -OEChem-04262418242D

 41 43  0     0  0  0  0  0  0999 V2000
    4.3854    0.1333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -5.4055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    4.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -1.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    0.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9294   -0.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313   -0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    4.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    5.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    5.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9593827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHQQYAAAADAjBXgw/kZJqEAikAzRnZACS8KlxCjkM2DQ4ZJiIIOLgkZGEIAhgiALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-fluorophenyl)-5-propyl-N-[(E)-2-pyridylmethyleneamino]thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-fluorophenyl)-5-propyl-N-[(E)-2-pyridinylmethylideneamino]-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-fluorophenyl)-5-propyl-<I>N</I>-[(<I>E</I>)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
4-(4-fluorophenyl)-5-propyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-fluorophenyl)-5-propyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-fluorophenyl)-5-propyl-thiazol-2-yl]-[(E)-2-pyridylmethyleneamino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN4S/c1-2-5-16-17(13-7-9-14(19)10-8-13)22-18(24-16)23-21-12-15-6-3-4-11-20-15/h3-4,6-12H,2,5H2,1H3,(H,22,23)/b21-12+

> <PUBCHEM_IUPAC_INCHIKEY>
FBXHBBWRWIUZLV-CIAFOILYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
340.11579589

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(N=C(S1)NN=CC2=CC=CC=N2)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(N=C(S1)N/N=C/C2=CC=CC=N2)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.11579589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  8  8
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  21  8
21  22  8
22  23  8
23  24  8
3  10  8
3  13  8
6  20  8
6  24  8
8  10  8

$$$$