
 Latanoprost acid

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.7128   -1.2757    0.3622 C   0  0  0  0  0
   -1.0443    0.1952    0.6155 C   0  0  0  0  0
    0.0851    0.9946   -0.0590 C   0  0  0  0  0
    1.3229    0.1086    0.2358 C   0  0  0  0  0
    0.8047   -1.3384    0.1491 C   0  0  0  0  0
    1.1107   -1.9638   -1.0889 O   0  0  0  0  0
    2.6063    0.3762   -0.5597 C   0  0  0  0  0
    3.0888    1.7923   -0.4061 C   0  0  0  0  0
    4.0472    2.1753    0.4513 C   0  0  0  0  0
    4.5055    3.5990    0.5894 C   0  0  0  0  0
    3.9485    4.2344    1.8623 C   0  0  0  0  0
    4.3686    5.6938    1.9797 C   0  0  0  0  0
    3.7575    6.3172    3.2001 C   0  0  0  0  0
    2.6683    6.8612    3.2638 O   0  0  0  0  0
    4.5298    6.1861    4.2945 O   0  0  0  0  0
   -0.1999    1.2437   -1.5544 C   0  0  0  0  0
   -1.2654    2.3290   -1.7618 C   0  0  0  0  0
   -1.4310    2.7533   -3.2282 C   0  0  0  0  0
   -1.9795    1.6369   -4.1219 C   0  0  0  0  0
   -2.1371    2.0929   -5.5769 C   0  0  0  0  0
   -2.5966    0.9552   -6.4555 C   0  0  0  0  0
   -3.9632    0.7004   -6.6303 C   0  0  0  0  0
   -4.3870   -0.3690   -7.4205 C   0  0  0  0  0
   -3.4499   -1.1949   -8.0386 C   0  0  0  0  0
   -2.0882   -0.9526   -7.8673 C   0  0  0  0  0
   -1.6623    0.1164   -7.0778 C   0  0  0  0  0
   -2.3173    3.8716   -3.2707 O   0  0  0  0  0
   -1.0846    0.4594    2.0151 O   0  0  0  0  0
   -1.0095   -1.9032    1.2097 H   0  0  0  0  0
   -1.2429   -1.6374   -0.5264 H   0  0  0  0  0
   -2.0362    0.4414    0.2287 H   0  0  0  0  0
    0.2224    1.9609    0.4433 H   0  0  0  0  0
    1.5723    0.2814    1.2944 H   0  0  0  0  0
    1.2737   -1.9463    0.9307 H   0  0  0  0  0
    0.6287   -1.5158   -1.8032 H   0  0  0  0  0
    2.4681    0.1712   -1.6274 H   0  0  0  0  0
    3.3852   -0.3194   -0.2208 H   0  0  0  0  0
    2.6142    2.5400   -1.0385 H   0  0  0  0  0
    4.5269    1.4406    1.0950 H   0  0  0  0  0
    4.1965    4.1868   -0.2839 H   0  0  0  0  0
    5.6017    3.6156    0.6059 H   0  0  0  0  0
    4.2928    3.6773    2.7432 H   0  0  0  0  0
    2.8523    4.1684    1.8643 H   0  0  0  0  0
    4.0417    6.2719    1.1076 H   0  0  0  0  0
    5.4589    5.7926    2.0300 H   0  0  0  0  0
    4.0057    6.6104    5.0061 H   0  0  0  0  0
   -0.5182    0.3158   -2.0390 H   0  0  0  0  0
    0.7103    1.5721   -2.0643 H   0  0  0  0  0
   -0.9992    3.2181   -1.1750 H   0  0  0  0  0
   -2.2343    1.9987   -1.3691 H   0  0  0  0  0
   -0.4660    3.0972   -3.6177 H   0  0  0  0  0
   -2.9570    1.3105   -3.7434 H   0  0  0  0  0
   -1.3136    0.7673   -4.0868 H   0  0  0  0  0
   -1.1848    2.4839   -5.9569 H   0  0  0  0  0
   -2.8554    2.9188   -5.6494 H   0  0  0  0  0
   -4.7055    1.3354   -6.1521 H   0  0  0  0  0
   -5.4489   -0.5577   -7.5538 H   0  0  0  0  0
   -3.7808   -2.0271   -8.6542 H   0  0  0  0  0
   -1.3572   -1.5966   -8.3490 H   0  0  0  0  0
   -0.5965    0.2920   -6.9515 H   0  0  0  0  0
   -3.1569    3.6084   -2.8555 H   0  0  0  0  0
   -0.2405    0.2039    2.4219 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
Latanoprost acid

>  <PubChem CID>
6441636

>  <Formula>
C23H34O5

>  <Molecular Weight>
390.520000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O

>  <Isomeric SMILES>
C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)O)CC[C@H](CCC2=CC=CC=C2)O)O

>  <InChI Std. ID>
InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1

>  <InChI Key>
HNPFPERDNWXAGS-NFVOFSAMSA-N

