24747289
  -OEChem-04252416332D

 58 62  0     1  0  0  0  0  0999 V2000
    4.6783    1.2336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -5.3693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3507   -5.4926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363   -3.9605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972   -0.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    4.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    4.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106    0.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -1.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2931    2.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0072    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9293   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954   -2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351   -2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4011   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878   -4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2275   -4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935   -4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056    3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917    2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046    2.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310    3.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    3.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856   -0.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3467   -1.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193   -2.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904    5.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092    6.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    5.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9391   -3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9837   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801   -5.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  6  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 24 30  2  0  0  0  0
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 25 28  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
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 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWJAAAAwYIAABAAAAEgB9AAAHwQQAAAADCjB2BYzCcPABAiMAiDSGACDAIAgCBBIiJkIBMiIJDqgsRGEMAhuhgKoqQeYyOCOQAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,5S)-3-(benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5S)-3-(1-benzothiophen-2-yl)-8-[oxo-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,5<I>S</I>)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5S)-3-(benzothiophen-2-yl)-8-[[4-(trifluoromethyl)benzyl]carbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23F3N2O3S/c1-34-24(32)23-19(22-12-16-4-2-3-5-21(16)35-22)13-18-10-11-20(23)31(18)25(33)30-14-15-6-8-17(9-7-15)26(27,28)29/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,30,33)/t18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQZRCDVQSJNFCA-AZUAARDMSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
500.13814826

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23F3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
500.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(CC2CCC1N2C(=O)NCC3=CC=C(C=C3)C(F)(F)F)C4=CC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C[C@@H]2CC[C@H]1N2C(=O)NCC3=CC=C(C=C3)C(F)(F)F)C4=CC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.13814826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1  18  8
1  23  8
10  36  5
11  37  6
18  20  8
20  21  8
21  23  8
21  25  8
23  26  8
24  30  8
24  31  8
25  28  8
26  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$