3016
 OpenBabel05082101102D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.0444    0.0492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  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
 20 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
403

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgIAAAAADArBmCQywIMAAACoAyVyVACCAAAhBwAIiACoZpgIYKLBk5GUIAhghgDIyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AAOVKJBEBIDNHE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
284.071641

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClN2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.74

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
32.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.071641

>  <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  16  8
10  17  8
11  14  8
12  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
5  11  8
5  6  8
6  12  8

$$$$
