9661187
  -OEChem-06191316562D

 45 46  0     0  0  0  0  0  0999 V2000
    4.5981   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    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
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    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
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9661187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIYAAAACA7BliY+xpLqFACoATV3VACSiCQ3N2Aa2AG/f8gOZnvF8ruVMKhm3BnY6MfQUAMAAQBAAwAAGAACAIAGAAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[3-(4-chloro-2,5-dimethoxy-anilino)-1-methyl-3-oxo-propylidene]amino]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]-2-pyrazinecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[4-[(4-chloranyl-2,5-dimethoxy-phenyl)amino]-4-oxidanylidene-butan-2-ylidene]amino]pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[3-(4-chloro-2,5-dimethoxy-anilino)-3-keto-1-methyl-propylidene]amino]pyrazinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClN5O4/c1-10(22-23-17(25)13-9-19-4-5-20-13)6-16(24)21-12-8-14(26-2)11(18)7-15(12)27-3/h4-5,7-9H,6H2,1-3H3,(H,21,24)(H,23,25)/b22-10+

> <PUBCHEM_IUPAC_INCHIKEY>
FFUNIDXQXRBHKH-LSHDLFTRSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
391.104732

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.80892

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC(=C(C=C2OC)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=NC=CN=C1)/CC(=O)NC2=CC(=C(C=C2OC)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.104732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  27  8
11  13  8
11  14  8
13  17  8
14  16  8
16  19  8
17  19  8
24  25  8
26  27  8
9  24  8
9  26  8

$$$$