60159930
  -OEChem-05102412582D

 42 44  0     1  0  0  0  0  0999 V2000
   14.1923    0.6900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgIQAAAADB/hmEYwxoLABACIAiVSUACCCAAlIgAIiIEO7MhPJjLEtZvHOSrm1hHa6YeYyQCeCAAAAAAAQAAQAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-chloroacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-chloro-1-oxoethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2-chloroacetyl)amino]-<I>N</I>-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[(2-chloroacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-chloranylethanoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-chloroacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O4/c19-9-17(22)21-13-7-5-12(6-8-13)18(23)20-10-14-11-24-15-3-1-2-4-16(15)25-14/h1-8,14H,9-11H2,(H,20,23)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DTJGFDZEEHLTPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
360.0876847

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.0876847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  13  8
12  15  8
13  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  22  8
20  23  8
21  22  8
21  23  8
8  9  3

$$$$