1549158
  -OEChem-05072417272D

 27 27  0     0  0  0  0  0  0999 V2000
    4.2690   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQYAAAACAiBEAAxwIBiAACmACRCYACSBAAgAgEYiAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-(diaminomethylene)hydrazino]phenyl]iminothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea

> <PUBCHEM_IUPAC_NAME>
[4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-[bis(azanyl)methylidene]hydrazinyl]phenyl]iminothiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[N'-(diaminomethylene)hydrazino]phenyl]iminothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)

> <PUBCHEM_IUPAC_INCHIKEY>
ANZIOUQAFBXNHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
237.07966455

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N7S

> <PUBCHEM_MOLECULAR_WEIGHT>
237.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.07966455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  13  8
11  14  8
12  13  8
12  14  8
9  10  8
9  11  8

$$$$