70632312
  -OEChem-05132414422D

 58 58  0     1  0  0  0  0  0999 V2000
   13.6396    4.4571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1755   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6755   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9845   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6755   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    0.9571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0270   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6230   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0631   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -2.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5181    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -3.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9856    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5615    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  9  2  1  6  0  0  0
  2 37  1  0  0  0  0
 10  3  1  6  0  0  0
  3 40  1  0  0  0  0
  4 18  1  0  0  0  0
  4 53  1  0  0  0  0
  5 24  1  0  0  0  0
  5 58  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  3  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70632312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAEAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgIACAAADReggEIACAAAAgCIACDSCAAAAAAgAAAICAEAAggAFBIBAQAAUAAFwAAIEAPIyOCOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-dihydroxy-cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1R,2R,3R,5S)-2-(7-chloranyl-3-oxidanyl-hept-1-enyl)-3,5-bis(oxidanyl)cyclopentyl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-dihydroxy-cyclopentyl]enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H33ClO5/c20-12-6-5-7-14(21)10-11-16-15(17(22)13-18(16)23)8-3-1-2-4-9-19(24)25/h10-11,14-18,21-23H,1-9,12-13H2,(H,24,25)/t14?,15-,16-,17+,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNUZUCPHNCSUMR-JRACIQGZSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
376.2016518

> <PUBCHEM_MOLECULAR_FORMULA>
C19H33ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C1O)C=CC(CCCCCl)O)CCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=CC(CCCCCl)O)CCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.2016518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  1
9  2  6
10  3  6
18  4  3
7  12  6
8  13  5

$$$$