2816
  -OEChem-04252410342D

 37 40  0     1  0  0  0  0  0999 V2000
    6.2495   -2.0710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9390    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    2.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    0.1648    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8816    1.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9677   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795   -0.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696   -0.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    1.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -1.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    2.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    2.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -3.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAACxQAAAHgIQAAAADA7hmCYwwIPABACIAiVSUACCAAAhBwAIiACIbogKZiLB87mfMAhm1AHY6AeQwOAOAABAIAADAAAAAIBAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-chloro-11<I>b</I>-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-chloranyl-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIXNZOBDFKSQTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
348.0432331

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.0432331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  16  8
12  17  8
13  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
7  12  3
9  13  8
9  15  8

$$$$