37367
  -OEChem-04162407422D

 44 46  0     1  0  0  0  0  0999 V2000
    9.8547    0.0492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9749    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4339   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  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 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHgIAAAAADArhmCYyyIMABACoAyVyXAKCAAAhBwAIiADoZpgKYKLBk5WdIAhghgDYyAcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethylcarbamic acid (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7-chloro-1-methyl-2-oxo-5-phenyl-3<I>H</I>-1,4-benzodiazepin-3-yl) <I>N</I>,<I>N</I>-dimethylcarbamate

> <PUBCHEM_IUPAC_NAME>
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-chloranyl-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethylcarbamic acid (7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PXBVEXGRHZFEOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
371.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.8

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

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

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1036691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  21  8
11  2  3
20  22  8
21  24  8
22  24  8
8  14  8
8  9  8
9  15  8

$$$$