71709
  -OEChem-04182422582D

 32 34  0     0  0  0  0  0  0999 V2000
    7.0444   -0.1360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -2.6811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  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 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQAAAACArBkCQwwIPAAACIACVSUACCAAAhBwAIiIEIdogIYGrB05GUIAhglADIyAcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-5-phenyl-2,3-dihydro-1<I>H</I>-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
IUJQOUHDFKALCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
272.0716407

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
272.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.0716407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  11  8
5  8  8
8  12  8

$$$$