6829316
  -OEChem-05261304332D

 53 56  0     1  0  0  0  0  0999 V2000
   14.8600   -1.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   -4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3969   -3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  3  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6829316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
743

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgIQAAAADQ7BngQyxrLIFECoA6V2VASCiCAvYiAImKG/bNgOJrLEtbuPOSjk1BHY6ce8yPCOoAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-2-methyl-6-[[3-(5-sec-butyl-1,3-benzoxazol-2-yl)anilino]methylene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]methylidene]-4-chloro-2-methyl-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME>
6-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]methylidene]-4-chloro-2-methylcyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]amino]methylidene]-4-chloranyl-2-methyl-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-2-methyl-6-[[3-(5-sec-butyl-1,3-benzoxazol-2-yl)anilino]methylene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23ClN2O2/c1-4-15(2)17-8-9-23-22(13-17)28-25(30-23)18-6-5-7-21(12-18)27-14-19-11-20(26)10-16(3)24(19)29/h5-15,27H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RODXNIHGDPRRKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
418.144806

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.91532

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC=C4C=C(C=C(C4=O)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC=C4C=C(C=C(C4=O)C)Cl

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.144806

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  15  8
12  13  8
13  15  8
17  18  8
17  20  8
18  19  8
19  21  8
2  13  8
2  16  8
20  22  8
21  22  8
23  24  1
4  12  8
4  16  8
6  31  3
7  10  8
7  11  8

$$$$