16195963
  -OEChem-04262413282D

 34 36  0     0  0  0  0  0  0999 V2000
    7.5723    1.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.1307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    0.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    1.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgQBAAAAAAAAAAAAAAAAAAQIAAAAwAAAAAAAAAAABAAAAHQQYAAAADAjFWAyzAIJiAAigAjRnZACCEAFgAgAZqIAQBJgIICKAmRGEIAhggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylidenemethyl]thiazol-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-fluorophenyl)-2-methylimino-N-[(Z)-2-pyrrolylidenemethyl]-3-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-fluorophenyl)-2-methylimino-<I>N</I>-[(<I>Z</I>)-pyrrol-2-ylidenemethyl]-1,3-thiazol-3-amine

> <PUBCHEM_IUPAC_NAME>
4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylidenemethyl]-1,3-thiazol-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylidenemethyl]-1,3-thiazol-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-fluorophenyl)-2-methylimino-4-thiazolin-3-yl]-[(Z)-pyrrol-2-ylidenemethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,19H,1H3/b11-9-,17-15?

> <PUBCHEM_IUPAC_INCHIKEY>
XKZUCRINYCLODG-YFUHEAKRSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
300.08449577

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13FN4S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN=C1N(C(=CS1)C2=CC=CC=C2F)NC=C3C=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN=C1N(C(=CS1)C2=CC=CC=C2F)N/C=C\3/C=CC=N3

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.08449577

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
11  14  8
12  15  8
14  16  8
15  16  8
3  7  8
3  9  8
7  10  8
8  11  8
8  12  8

$$$$