22612641
  -OEChem-05122400572D

 75 79  0     1  0  0  0  0  0999 V2000
    6.8866    5.5866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    2.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    3.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    3.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    9.9209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3692   10.9209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2358   10.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    9.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   11.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   10.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    6.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    5.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422    2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0737    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3873    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    9.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   11.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    9.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   10.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    9.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    9.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   11.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   11.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   10.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   10.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    5.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    2.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    6.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    5.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    6.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    7.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    5.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2864    1.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093    1.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593    0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    1.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7707    4.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 21  2  0  0  0  0
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  8 24  1  0  0  0  0
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  9 29  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
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 18 23  2  0  0  0  0
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 20 28  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
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 27 59  1  0  0  0  0
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 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 38  1  0  0  0  0
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 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
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 40 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22612641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAGAAAAeLEAAAwYMAAAAAAAFgB/AAAHgQACAAADQzF3gaz3/MMFgisAyXyfACC+KlnKjgJ2DW+bNiOZvLkvbuUMShuxxPY6af4yfCeQQABAAAKAACCAAIAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
bicyclo[3.1.0]hexane;2-[2-[[[4-(2,5-dimethoxy-4-methylphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-1-indolyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O5S.C6H10/c1-5-27(24(31)20-11-16-8-6-7-9-19(16)28(20)13-23(29)30)25-26-18(14-34-25)17-12-21(32-3)15(2)10-22(17)33-4;1-2-5-4-6(5)3-1/h6-12,14H,5,13H2,1-4H3,(H,29,30);5-6H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZPOOBWLEVMCYAN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
561.22974240

> <PUBCHEM_MOLECULAR_FORMULA>
C31H35N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
561.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1=NC(=CS1)C2=C(C=C(C(=C2)OC)C)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1=NC(=CS1)C2=C(C=C(C(=C2)OC)C)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.22974240

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  26  8
1  32  8
10  13  3
11  14  3
16  18  8
16  22  8
17  19  8
18  19  8
18  23  8
22  25  8
23  27  8
25  27  8
29  32  8
30  33  8
30  34  8
33  37  8
34  36  8
35  36  8
35  37  8
7  16  8
7  17  8
9  26  8
9  29  8

$$$$