65803
  -OEChem-04192417482D

 41 43  0     0  0  0  0  0  0999 V2000
    7.0444    1.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -4.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    2.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    4.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    4.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -4.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -4.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -4.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIAAAAACArhkCYyyIMABACIACVSWACCAAAhBwAIiAEIdogIYGrB05GcIAhghgDIyAcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 7-chloro-4-oxo-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-chloranyl-4-oxidanylidene-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-4-keto-5-phenyl-2,3-dihydro-1,5-benzodiazepine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)16-12-13(19)8-9-15(16)20/h3-9,12H,2,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NXJWVCHVPUCWJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
344.0927701

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.0927701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
12  18  8
12  19  8
13  16  8
14  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
9  10  8
9  13  8

$$$$