69049571
  -OEChem-04182423092D

 48 51  0     0  0  0  0  0  0999 V2000
    7.2641    2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    3.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    3.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -3.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69049571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAAAACx8AAAHgAAAAAADAzhngY+xvMIFACwBzRnRACiiCAxIiAI2CA+7JgNpuLE8duENCpmwBnK6A+w0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-6,7-dimethoxy-quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-cyclohexa-1,3-dienyl(1,4-dioxin-2-yl)amino]-6,7-dimethoxy-3-quinolinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-6,7-dimethoxyquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-6,7-dimethoxyquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-6,7-dimethoxy-quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[cyclohexa-1,3-dien-1-yl(p-dioxin-2-yl)amino]-6,7-dimethoxy-quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O4/c1-26-19-10-17-18(11-20(19)27-2)24-13-15(12-23)22(17)25(16-6-4-3-5-7-16)21-14-28-8-9-29-21/h3-4,6,8-11,13-14H,5,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RNZFCQJRFZIESC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
389.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)N(C3=CC=CCC3)C4=COC=CO4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)N(C3=CC=CCC3)C4=COC=CO4)OC

> <PUBCHEM_CACTVS_TPSA>
76.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  14  8
12  18  8
14  20  8
15  23  8
18  21  8
20  22  8
21  22  8
6  14  8
6  23  8

$$$$