22612559
  -OEChem-05102419222D

 72 76  0     1  0  0  0  0  0999 V2000
   11.0737    1.9264    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.8795    1.6182    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
   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
    0.5369    4.4115    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
    2.8580    1.4120    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    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
    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
   10.3692    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
   10.2647    2.5142    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
    2.7546    0.0000    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
    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 38  1  0  0  0  0
  2 28  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  2  0  0  0  0
  4 29  1  0  0  0  0
  4 65  1  0  0  0  0
  5 29  2  0  0  0  0
  6 34  1  0  0  0  0
  6 39  1  0  0  0  0
  7 36  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 29  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 30  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22612559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABEAAAAAAAAAAAAGAAAAeLEAAAwYMAAAAAAAFgB/AAAHgYACAAADQ7F3iaz3/MMFgisAyXyfACC+KlnL3gJ2DW+b9iOZvPlv7uUMShuxxPY6af4ybCeBQABAQAKCAAKAAICABQQAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22ClN3O5S.C6H10/c1-4-27(23(31)19-9-14-7-5-6-8-18(14)28(19)12-22(29)30)24-26-17(13-34-24)15-10-21(33-3)16(25)11-20(15)32-2;1-2-5-4-6(5)3-1/h5-11,13H,4,12H2,1-3H3,(H,29,30);5-6H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
UYPYGOVKHHWWGC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
581.1751200

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
582.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.1751200

> <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>
10  28  8
10  31  8
11  14  3
12  15  3
17  19  8
17  23  8
18  20  8
19  20  8
19  24  8
2  28  8
2  33  8
23  26  8
24  27  8
26  27  8
31  33  8
32  34  8
32  35  8
34  37  8
35  36  8
36  38  8
37  38  8
8  17  8
8  18  8

$$$$