5391
  -OEChem-05062420372D

 34 36  0     1  0  0  0  0  0999 V2000
    8.1647    0.0492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.9749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7439   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgIACAAADArhmCYywIMAAgCoAyVyVAKCAAAhBwAIiADoZpgKcKLBk5GUIAhghgDYyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SEQDDYPDSLOBDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
300.0665554

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.0665554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
11  18  8
12  15  8
13  16  8
15  16  8
17  19  8
18  20  8
19  21  8
9  2  3
20  21  8
6  13  8
6  7  8
7  12  8

$$$$