9867642
  -OEChem-10101305032D

 48 51  0     1  0  0  0  0  0999 V2000
   10.5706    0.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004   -2.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616   -1.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    0.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -1.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3137   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -2.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -2.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572   -0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    3.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    3.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293   -0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226    2.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -2.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404   -0.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337    2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 46  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  1  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9867642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBEAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAWAFgB9AAAHwYACAAADQrB3iyyyfMMEgqoAyTyTHDCgCAhDTAI2D04RpgIIPLhk5GEYAhkgADIyAe8yPCOhAAAgAACAQAIAAEAAAQCAQAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoranyl-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3R)-4-(4-chlorobenzyl)-7-fluoro-5-mesyl-2,3-dihydro-1H-cyclopent[b]indol-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NXFFJDQHYLNEJK-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
435.070735

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClFNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.896263

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=C2C(=CC(=C1)F)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=C2C(=CC(=C1)F)C3=C(N2CC4=CC=C(C=C4)Cl)[C@H](CC3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
84.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.070735

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
11  14  8
14  15  8
14  19  8
15  18  8
18  20  8
19  23  8
20  23  8
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  10  8
8  15  8
9  16  5

$$$$