18552806
  -OEChem-05062401312D

 32 33  0     0  0  0  0  0  0999 V2000
    3.0325    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    7.6588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    7.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    6.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    8.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    7.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    6.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    7.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    5.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    5.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    9.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18552806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAEAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHgQYAAAADAzl2AaxBIJABEioArxz4ASSCgDkIgAZiAEmDNgMJrKEvRuGOSjkyBEIqYeYgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-2-furylmethyleneamino]-4-phenyl-thiazol-2-imine;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-2-furanylmethylideneamino]-4-phenyl-2-thiazolimine;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide

> <PUBCHEM_IUPAC_NAME>
3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-furan-2-ylmethylideneamino]-4-phenyl-1,3-thiazol-2-imine;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-furfurylidene-(2-imino-4-phenyl-4-thiazolin-3-yl)amine;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3OS.BrH/c15-14-17(16-9-12-7-4-8-18-12)13(10-19-14)11-5-2-1-3-6-11;/h1-10,15H;1H/b15-14?,16-9+;

> <PUBCHEM_IUPAC_INCHIKEY>
SMIOUIMXEJUVIN-PZKBXWDHSA-N

> <PUBCHEM_EXACT_MASS>
348.98845

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12BrN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
350.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CSC(=N)N2N=CC3=CC=CO3.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CSC(=N)N2/N=C/C3=CC=CO3.Br

> <PUBCHEM_CACTVS_TPSA>
77.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.98845

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
17  18  8
18  19  8
19  20  8
2  12  8
2  9  8
3  17  8
3  20  8
4  12  8
4  7  8
7  9  8
8  10  8
8  11  8

$$$$