23684413
  -OEChem-05092401412D

 72 75  0     1  0  0  0  0  0999 V2000
   11.0737    2.2093    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    5.8694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2988    3.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.7443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8795    1.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    4.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   11.2038    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3692   10.2038    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2358   10.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   11.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    9.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   10.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    5.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    6.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422    2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2647    2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3873    5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   11.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    9.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   10.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343   11.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   12.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   11.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    9.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    9.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   11.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   10.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    5.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    6.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    5.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    6.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    7.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    7.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    5.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    4.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2864    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593    0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    1.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0039    5.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7707    5.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
  4 23  2  0  0  0  0
  5 30  1  0  0  0  0
  6 30  2  0  0  0  0
  7 35  1  0  0  0  0
  7 40  1  0  0  0  0
  8 37  1  0  0  0  0
  8 41  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 30  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 64  1  0  0  0  0
 35 38  2  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  CHG  2   3   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23684413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OCBEAAAAAAAAAAAAGAAAAeLEAAAwYMAAAAAAAFgB/AAAHgYAAAAADQ7F3iaz3/MMFAisAyXyfACC+KlnL3gJ2DW+b9iOZvPlv7uUMShuxxPY6af4ybCeBQABAQAKCAAKAAICABQQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22ClN3O5S.C6H10.Na/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;/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VUDHNPVSYCZYCG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
603.1570642

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31ClN3NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
604.1

> <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.[Na+]

> <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.[Na+]

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
603.1570642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  29  8
11  32  8
12  15  3
13  16  3
18  20  8
18  24  8
19  21  8
2  29  8
2  34  8
20  21  8
20  25  8
24  27  8
25  28  8
27  28  8
32  34  8
33  35  8
33  36  8
35  38  8
36  37  8
37  39  8
38  39  8
9  18  8
9  19  8

$$$$