6880170
  -OEChem-05042411042D

 58 63  0     0  0  0  0  0  0999 V2000
    7.2917   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    3.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -1.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    0.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173   -1.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    1.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -4.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -4.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804   -2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6199   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3228   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105    4.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    4.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -2.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -2.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -3.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -4.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -4.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -5.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -4.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -2.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -2.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    0.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4140   -2.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9288   -1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    3.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741    5.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    5.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  6 24  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6880170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
871

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8QIEAAAAAAFix/gAAHgAIAAAADAzhnwYz9L8IFECoA79z9ASSjC0lMqAdmCE+fNiMbvrE/duWPajszhPI6eecgIAIAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-2-furylmethyleneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
13-[2-(1-cyclohexenyl)ethyl]-17-[(E)-2-furanylmethylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
13-[2-(cyclohexen-1-yl)ethyl]-17-[(<I>E</I>)-furan-2-ylmethylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_NAME>
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-furan-2-ylmethylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-furan-2-ylmethylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-2-furfurylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N6O2/c1-17-28-24-22(26(33)31(17)14-13-18-8-3-2-4-9-18)23-25(30-21-12-6-5-11-20(21)29-23)32(24)27-16-19-10-7-15-34-19/h5-8,10-12,15-16H,2-4,9,13-14H2,1H3/b27-16+

> <PUBCHEM_IUPAC_INCHIKEY>
WSFJMFPZQOFPCL-JVWAILMASA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
452.19607403

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C3=NC4=CC=CC=C4N=C3N2N=CC5=CC=CO5)C(=O)N1CCC6=CCCCC6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C3=NC4=CC=CC=C4N=C3N2/N=C/C5=CC=CO5)C(=O)N1CCC6=CCCCC6

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.19607403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
17  18  8
17  20  8
17  21  8
2  31  8
2  34  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  18  8
3  19  8
31  32  8
32  33  8
33  34  8
4  20  8
4  22  8
5  19  8
5  20  8
6  21  8
6  24  8
7  22  8
7  25  8

$$$$