5162647
  -OEChem-04262404422D

 52 56  0     0  0  0  0  0  0999 V2000
    4.5981    2.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 46  1  0  0  0  0
 30 34  1  0  0  0  0
 30 47  1  0  0  0  0
 31 34  2  0  0  0  0
 31 48  1  0  0  0  0
 32 35  1  0  0  0  0
 32 49  1  0  0  0  0
 33 35  2  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5162647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgIQAAAADA6BniAwxrLIFECoA6VyVASCiCAvZyAImCG3btgOJrLF9/uPPSjk1BHY7Ye82SOeCEAAAAQBEAAQgAAACAIgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[4-[5-[(2-chlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[4-[5-[[(2-chlorophenyl)-oxomethyl]amino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[4-[5-[(2-chlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[4-[5-[(2-chlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[4-[5-[(2-chlorophenyl)carbonylamino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[4-[5-[(2-chlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H17Cl2N3O3/c28-21-7-3-1-5-19(21)25(33)30-17-11-9-16(10-12-17)27-32-23-15-18(13-14-24(23)35-27)31-26(34)20-6-2-4-8-22(20)29/h1-15H,(H,30,33)(H,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
SJXOABXIFNWIBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
501.0646968

> <PUBCHEM_MOLECULAR_FORMULA>
C27H17Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
502.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CC=C5Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CC=C5Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.0646968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  15  8
12  17  8
12  18  8
13  14  8
13  16  8
15  16  8
17  20  8
18  21  8
19  20  8
19  21  8
23  26  8
23  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
3  10  8
3  11  8
30  34  8
31  34  8
32  35  8
33  35  8
6  11  8
6  9  8
9  10  8
9  14  8

$$$$