5751386
  -OEChem-05082406492D

 49 52  0     0  0  0  0  0  0999 V2000
    6.4103    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    2.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8039   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0309   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5751386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwQIAAAAAAAFgBAAAAHgAQAAAADAzBmAYyxoLABACIAqRWQAKCCAAhIgAIiIFPbMkOJiLEsZ+NMChk0BFY6ceQwIAOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]amino]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[[(3<I>E</I>)-3-(5-ethyl-3<I>H</I>-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-keto-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)17-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,24-25H,3H2,1-2H3/b15-13+,23-17+

> <PUBCHEM_IUPAC_INCHIKEY>
VWWIZWZCXNZMNC-LRXQLKOGSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
388.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)NC=C4C=CC=C(C4=O)OC)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)N/C=C/4\C=CC=C(C4=O)OC)/N2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.14230712

> <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>
2

> <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  11  8
10  15  8
14  15  8
7  11  8
7  8  8
8  14  8

$$$$