5326843
  -OEChem-10101305032D

 37 39  0     0  0  0  0  0  0999 V2000
    9.2619   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    2.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    3.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    3.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAgQAAAAAAAAEAAAAAAHgAQAAAADAzBgAQDAALAAACoAqZ2ZACAAAEgAgAJCIAIAFgIQAIAiAAUAAAAgACIgYMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME>
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,17H,2-4H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AYIIQABSVDIZSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
267.137162

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
267.32568

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C2C(=NC=CN2)NC1=C3C=CC(=O)C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C2C(=NC=CN2)NC1=C3C=CC(=O)C=C3

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.137162

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  10  8
2  7  8
5  7  8
5  8  8
8  10  8

$$$$