
 Bimatoprost

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6122   10.0569   -3.3738 C   0  0  0  0  0
    4.0303   10.3746   -2.9385 C   0  0  0  0  0
    4.8022    9.1683   -2.7401 N   0  0  0  0  0
    5.5433    8.5935   -3.7508 C   0  0  0  0  0
    5.6145    9.0500   -4.8859 O   0  0  0  0  0
    6.2218    7.3084   -3.3196 C   0  0  0  0  0
    7.4102    6.9561   -4.2140 C   0  0  0  0  0
    8.1135    5.6585   -3.8042 C   0  0  0  0  0
    8.6118    5.7044   -2.3892 C   0  0  0  0  0
    9.8729    5.9995   -2.0451 C   0  0  0  0  0
   10.3239    6.1276   -0.6182 C   0  0  0  0  0
   10.8229    7.5482   -0.3098 C   0  0  0  0  0
    9.7340    8.6319   -0.3536 C   0  0  0  0  0
   10.3999    9.8109    0.3423 C   0  0  0  0  0
   11.2325    9.1873    1.4670 C   0  0  0  0  0
   11.4161    7.6855    1.1153 C   0  0  0  0  0
   12.8151    7.1485    1.3500 C   0  0  0  0  0
   13.5768    6.4991    0.4564 C   0  0  0  0  0
   14.9467    5.9103    0.6413 C   0  0  0  0  0
   15.8041    6.4586    1.7882 C   0  0  0  0  0
   17.1798    5.7790    1.8946 C   0  0  0  0  0
   18.0456    5.9619    0.6715 C   0  0  0  0  0
   18.0257    5.0070   -0.3563 C   0  0  0  0  0
   18.7792    5.1937   -1.5149 C   0  0  0  0  0
   19.5725    6.3300   -1.6526 C   0  0  0  0  0
   19.6105    7.2796   -0.6323 C   0  0  0  0  0
   18.8471    7.1002    0.5231 C   0  0  0  0  0
   14.7600    4.5064    0.8031 O   0  0  0  0  0
   12.4489    9.9068    1.6262 O   0  0  0  0  0
    8.5418    8.2503    0.3235 O   0  0  0  0  0
    2.0371   10.9785   -3.5045 H   0  0  0  0  0
    2.1046    9.4384   -2.6261 H   0  0  0  0  0
    2.6036    9.5078   -4.3211 H   0  0  0  0  0
    4.0215   10.9142   -1.9863 H   0  0  0  0  0
    4.5218   11.0063   -3.6863 H   0  0  0  0  0
    4.7628    8.7125   -1.8374 H   0  0  0  0  0
    5.4739    6.5075   -3.3533 H   0  0  0  0  0
    6.5491    7.4259   -2.2806 H   0  0  0  0  0
    8.1314    7.7840   -4.2003 H   0  0  0  0  0
    7.0755    6.8583   -5.2543 H   0  0  0  0  0
    8.9453    5.4716   -4.4948 H   0  0  0  0  0
    7.4278    4.8093   -3.9099 H   0  0  0  0  0
    7.8750    5.5208   -1.6091 H   0  0  0  0  0
   10.6146    6.1887   -2.8188 H   0  0  0  0  0
   11.1209    5.3941   -0.4580 H   0  0  0  0  0
    9.5198    5.8492    0.0742 H   0  0  0  0  0
   11.5911    7.8325   -1.0440 H   0  0  0  0  0
    9.4593    8.8873   -1.3815 H   0  0  0  0  0
   11.0492   10.3508   -0.3576 H   0  0  0  0  0
    9.6726   10.5247    0.7437 H   0  0  0  0  0
   10.6886    9.2694    2.4165 H   0  0  0  0  0
   10.7597    7.1229    1.7954 H   0  0  0  0  0
   13.1918    7.3040    2.3610 H   0  0  0  0  0
   13.2009    6.3245   -0.5497 H   0  0  0  0  0
   15.4760    6.0646   -0.3051 H   0  0  0  0  0
   15.2921    6.2940    2.7447 H   0  0  0  0  0
   15.9324    7.5416    1.6682 H   0  0  0  0  0
   17.0591    4.7085    2.1037 H   0  0  0  0  0
   17.7097    6.1863    2.7654 H   0  0  0  0  0
   17.3995    4.1202   -0.2669 H   0  0  0  0  0
   18.7405    4.4546   -2.3108 H   0  0  0  0  0
   20.1599    6.4757   -2.5550 H   0  0  0  0  0
   20.2332    8.1639   -0.7392 H   0  0  0  0  0
   18.8818    7.8540    1.3059 H   0  0  0  0  0
   14.1199    4.3882    1.5258 H   0  0  0  0  0
   13.0143    9.7163    0.8562 H   0  0  0  0  0
    8.7028    8.1988    1.2801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
Bimatoprost

>  <PubChem CID>
5311027

>  <Formula>
C25H37NO4

>  <Molecular Weight>
415.574000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

>  <InChI Key>
AQOKCDNYWBIDND-FTOWTWDKSA-N

