5353676
  -OEChem-05062418012D

 37 38  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 21  2  0  0  0  0
  5 37  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAHgAQAAAADASBgAABAABAAACoAqJyYACAAACgAAAICAEgAFgIAAAAAQAAAAAAgAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-4-[2-[4-(diaminomethylene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-oxo-cyclohexa-1,5-diene-1-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-4-[2-[4-(diaminomethylidene)-1-cyclohexa-2,5-dienylidene]ethylidene]-3-oxo-1-cyclohexa-1,5-dienecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4-[2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide

> <PUBCHEM_IUPAC_NAME>
(4E)-4-[2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-oxocyclohexa-1,5-diene-1-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-[2-[4-[bis(azanyl)methylidene]cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-oxidanylidene-cyclohexa-1,5-diene-1-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4-[2-[4-(diaminomethylene)cyclohexa-2,5-dien-1-ylidene]ethylidene]-3-keto-cyclohexa-1,5-diene-1-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9H,17-18H2,(H3,19,20)/b11-4+

> <PUBCHEM_IUPAC_INCHIKEY>
BDJMVMHFNPSEOL-NYYWCZLTSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
280.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(N)N)C=CC1=CC=C2C=CC(=CC2=O)C(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(N)N)C=CC1=C/C=C/2\C=CC(=CC2=O)C(=N)N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.13241115

> <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>
11  16  8
12  17  8
6  11  8
6  12  8
8  16  8
8  17  8

$$$$