878308
  -OEChem-04272400382D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   -0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    0.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
878308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgIQAAAADA6hmCIwxoLABACIAiVSUACCCAAlJwAIiAEG7sgNJjLFt5uGOSrk1BHK6Ye63BLOIABBAAAAQABAAIIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12ClNO3/c16-11-2-4-12(5-3-11)17-15(18)10-1-6-13-14(9-10)20-8-7-19-13/h1-6,9H,7-8H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSTLESFKEAYFOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
289.0505709

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C(=O)NC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C(=O)NC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.0505709

> <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>
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  11  8
10  13  8
12  13  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
6  11  8
6  7  8
7  12  8

$$$$