6224317
  -OEChem-04242403462D

 32 33  0     0  0  0  0  0  0999 V2000
    2.5369   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    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
    2.5369   -2.0000    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
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    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
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    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
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3100    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
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6224317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAABgAAAHgIYAAAADA7BkiYH8JZqFACoAqZ3ZAKAjCkxNKIdeKFoVliISABASUQUBAgMwAJIgeIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[2-(5-amino-6-chloro-pyrimidin-4-yl)hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[(5-amino-6-chloro-4-pyrimidinyl)hydrazo]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[2-(5-amino-6-chloropyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-[[2-(5-azanyl-6-chloranyl-pyrimidin-4-yl)hydrazinyl]methylidene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[N'-(5-amino-6-chloro-pyrimidin-4-yl)hydrazino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClN5O2/c1-20-8-4-2-3-7(10(8)19)5-17-18-12-9(14)11(13)15-6-16-12/h2-6,17H,14H2,1H3,(H,15,16,18)/b7-5+

> <PUBCHEM_IUPAC_INCHIKEY>
KRJAVYVNFVYZMN-FNORWQNLSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
293.0679523

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=CNNC2=C(C(=NC=N2)Cl)N)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C/C(=C\NNC2=C(C(=NC=N2)Cl)N)/C1=O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.0679523

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
17  18  8
6  14  8
6  19  8
8  18  8
8  19  8

$$$$