5411262
  -OEChem-05072409382D

 36 38  0     0  0  0  0  0  0999 V2000
    6.4103   -0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    0.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5411262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgAQAAAADQyBmAAyxoLABACIAqRSQACCCAAhIgAIiAEHbMkOJiLEsZuNMChk0BFY6ceQwNAOoAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-4-amino-6-(5-propan-2-yl-3<I>H</I>-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-4-azanyl-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,18H,17H2,1-2H3/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
MTJGEAVXNCDSLK-FOWTUZBSSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
268.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)N)N2

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

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.121177757

> <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>
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>
10  12  8
6  10  8
6  8  8
7  8  8
7  9  8
9  12  8

$$$$