37114
  -OEChem-05132417152D

 42 44  0     0  0  0  0  0  0999 V2000
    7.3517    1.0048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -3.0733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -2.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    2.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -2.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -3.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -4.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -4.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -3.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -3.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -1.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234   -0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    2.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    4.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    4.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAIEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgoAACAADArBmCQywIMAACCoQyVyVACCAAAhBwAIiACoZpgIYKLBk5GUIAhghgDIyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JMYCGCXYZZHWMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
360.0794425

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN2O2P

> <PUBCHEM_MOLECULAR_WEIGHT>
360.8

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

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

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.0794425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
8  15  8
8  9  8
9  16  8

$$$$