70632959
  -OEChem-04252404382D

 61 61  0     1  0  0  0  0  0999 V2000
   14.0010    4.4571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5369   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0369   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3459   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0369   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    0.9571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3884   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2689    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2689    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6433   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -2.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -3.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280   -3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -2.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8795    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -3.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -3.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7455    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9229    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.8518    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 38  1  0  0  0  0
 10  3  1  6  0  0  0
  3 41  1  0  0  0  0
  4 18  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  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 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  3  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70632959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAEAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgIACAAADReggEICCAAABgCIACDSCAAAAAAgAAAICAEAAggAFBIBAQAAUAAFwAAIEAPIyOCOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 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]heptanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H35ClO5/c1-26-20(25)10-5-3-2-4-9-16-17(19(24)14-18(16)23)12-11-15(22)8-6-7-13-21/h11-12,15-19,22-24H,2-10,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YJPSCRYUPVAQKW-DMTQGNSDSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
390.2173019

> <PUBCHEM_MOLECULAR_FORMULA>
C20H35ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
390.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCCCCCC1C(CC(C1C=CC(CCCCCl)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(CCCCCl)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.2173019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$