1627536
  -OEChem-05221301572D

 41 44  0     0  0  0  0  0  0999 V2000
   13.1901   -2.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -0.3840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065    0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6901   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6901    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0001   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0001    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 29  2  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1627536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAHAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgIAAAAADA7BniQwxrIIFECoA7VzVASCiCAvZyAImCG3btgOJrLF9/uPPSjkxBHY7Ye8yCCOBEAAAASBEAAIgAAACQIgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-propen-1-imine

> <PUBCHEM_IUPAC_NAME>
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-[(E)-3-(2,4-dichlorophenyl)prop-2-enylidene]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H12Cl4N2O/c23-14-4-3-13(18(25)10-14)2-1-9-27-16-6-8-21-20(12-16)28-22(29-21)17-7-5-15(24)11-19(17)26/h1-12H/b2-1+,27-9?

> <PUBCHEM_IUPAC_INCHIKEY>
SVWVRPMEYFXBIF-USTMZHDSSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
461.967424

> <PUBCHEM_MOLECULAR_FORMULA>
C22H12Cl4N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
462.15548

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1N=CC=CC3=C(C=C(C=C3)Cl)Cl)N=C(O2)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1N=C/C=C/C3=C(C=C(C=C3)Cl)Cl)N=C(O2)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
38.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.970374

> <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>
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>
11  16  8
11  17  8
12  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
21  24  8
21  25  8
24  27  8
25  28  8
27  29  8
28  29  8
5  10  8
5  9  8
6  10  8
6  8  8
8  12  8
8  9  8
9  13  8

$$$$