5365424
  -OEChem-10101305032D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8660   -2.9050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHARYAAABrAiBGAAzAIBiAACkAyBiAAASAAAgAAUMiAAwALgIIKKAERCAIAAwiAAIihcAgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea

> <PUBCHEM_IUPAC_NAME>
[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10BrN3S/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7/h2-5H,1H3,(H3,11,13,14)/b12-6-

> <PUBCHEM_IUPAC_INCHIKEY>
OKNJXRBJRXAECS-SDQBBNPISA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
270.97788

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10BrN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.1648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=S)N)C1=CC=C(C=C1)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N/NC(=S)N)/C1=CC=C(C=C1)Br

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.97788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$