107720
  -OEChem-05122402292D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000    1.2658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9783   -3.0527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035   -4.2358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952   -2.2779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291    1.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    3.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -1.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470    0.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018    1.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -0.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    0.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554   -0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    1.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5047    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752   -2.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9994   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    2.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    2.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113    1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -0.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    4.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    4.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    4.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1944   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   -2.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2738   -1.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1814   -3.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486    1.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1535    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3708    1.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  1  0  0  0  0
  9 35  1  0  0  0  0
 10 29  2  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 21  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 47  1  0  0  0  0
 31 33  2  0  0  0  0
 31 48  1  0  0  0  0
 32 34  2  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGABQAAAHwIIAAAADE6BmDYzzoMABACoAyTyWAaSCAAhJwAOiAFubpiNJrLFs5+MMChszzNK6Ce4yPCOhEAAIAAQAAAIgABAACAAAYAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS)-7-chloro-2-[[N-methoxycarbonyl-4-(trifluoromethoxy)anilino]-oxomethyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>a</I><I>S</I>)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4aS)-7-chloranyl-2-[methoxycarbonyl-[4-(trifluoromethyloxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS)-2-[carbomethoxy-[4-(trifluoromethoxy)phenyl]carbamoyl]-7-chloro-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBCVPMMZEGZULK-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
527.0707121

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClF3N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
527.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@]12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.0707121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  20  5
18  19  8
18  22  8
19  23  8
22  24  8
23  25  8
24  25  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$