68672
  -OEChem-05181306332D

 30 32  0     1  0  0  0  0  0999 V2000
    6.6300    0.5528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -0.1360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -0.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.1602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7439   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -2.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    1.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763    3.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAABAAAAAABwAAAHgIQCAAADArhniYwwJLIEgCoAyVyVAKCgCAhFyAImCDwdpgKcOLBk5GUIAhglADYyAcQgMAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JEJOFYTVMFVKQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
321.007182

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.14616

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)Cl

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.007182

> <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>
27

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
11  16  8
14  17  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
12  3  3
7  18  8
7  9  8
9  10  8

$$$$