9886034
  -OEChem-10191522242D

 38 40  0     1  0  0  0  0  0999 V2000
    3.0000    0.3542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3779    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4054    0.3542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4054   -1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054   -2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    1.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388   -0.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0388   -1.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9054   -0.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0878    0.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0878   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4054   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845   -1.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5508   -1.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    1.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -1.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -1.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   -1.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    2.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
 12  3  1  6  0  0  0
 15  4  1  1  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  2  0  0  0  0
 13  9  1  6  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9886034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOQAGAAAAAAAAAAAAGAAAAYAAAAAwYAAAAAAAAAABAAAAHwIQCAAADZ6hmCIwCIBABgCIAiDSCAACAAAgBQAIikGACogKJjaBsxiDcAAl8AEIqAe8//3ehAAAIAAAAARIAATAABAgCaAADQgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3R,5R,6R)-2-azanyl-3-[(3,4-dichlorophenyl)methoxy]-6-fluoranyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3R,5R,6R)-2-amino-3-(3,4-dichlorobenzyl)oxy-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFAGGDAZZKUVKO-JAGWWQSPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
377.023306

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14Cl2FNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
378.179763

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.023306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  25  5
11  26  5
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  3  6
15  4  5
13  9  6

$$$$