1131425
  -OEChem-05132416342D

 47 50  0     0  0  0  0  0  0999 V2000
    8.1078    1.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0690    3.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7059    1.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -3.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4415    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652    3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    0.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139   -1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409    1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    3.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    4.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    4.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6752    3.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 31  1  0  0  0  0
  2 47  1  0  0  0  0
  3 31  2  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 23  3  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1131425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASIAAAA8QAAAAAAAAEAB8AAAHgAQCAAADAyBngAzvJJIFkC4B6bybACiiCklICAImCEmTNiMpnLEtZuGeSjkwBPI+a+Y7vzugAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-cyclopenta[b]pyridin-5-ylidene)methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-5-cyclopenta[b]pyridinylidene)methyl]-2-furanyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-[(<I>E</I>)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-[(E)-(2-azanyl-3,7-dicyano-4,6-dimethyl-cyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-1-pyrindin-5-ylidene)methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-16-6-7-20(31-16)14-4-3-5-15(8-14)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
HAQZTEWQXRUDSW-RQZCQDPDSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
408.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C1=CC3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)C(=C(C(=N2)N)C#N)C)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=C(C2=C(/C1=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)C(=C(C(=N2)N)C#N)C)C#N

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  17  8
1  20  8
12  15  8
15  18  8
17  21  8
20  22  8
21  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  11  8
4  18  8
8  11  8
8  12  8

$$$$