68856
  -OEChem-04252403552D

 46 48  0     1  0  0  0  0  0999 V2000
    9.8547    0.8768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    1.5656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -1.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -2.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.1474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4088    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906    0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    1.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -1.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264   -0.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    2.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058   -2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663    4.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    4.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -4.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -4.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253   -3.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHwIQAAAADCrhmC4zyIPABACoAyXyXACCAAAhBwAIiIGoZpiKYK7Jk5GXIAhqpyLIyCcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3<I>H</I>-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-chloranyl-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxidanylidene-3H-1,4-benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-(2-fluorophenyl)-2-keto-1-(methylcarbamoyl)-3H-1,4-benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
PUJLIQLPZOZCOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
417.0891619

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17ClFN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
417.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.0891619

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
10  16  8
11  17  8
12  18  3
15  22  8
15  23  8
16  20  8
17  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$