
 9-Cyclopropyl Iso Rhodopsin

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.6688   -0.2829    1.8471 C   0  0  0  0  0
    2.0918   -0.4125    1.3545 C   0  0  0  0  0
    2.6882    0.3919    0.4393 C   0  0  0  0  0
    4.1410    0.1754   -0.0398 C   0  0  0  0  0
    4.9155   -0.7482    0.9357 C   0  0  0  0  0
    4.1132   -1.9810    1.3165 C   0  0  0  0  0
    2.8110   -1.5816    1.9969 C   0  0  0  0  0
    4.9342    1.5025   -0.1137 C   0  0  0  0  0
    4.1277   -0.4615   -1.4486 C   0  0  0  0  0
    2.0030    1.5118   -0.1950 C   0  0  0  0  0
    1.4912    2.5681    0.4575 C   0  0  0  0  0
    0.8609    3.7059   -0.2060 C   0  0  0  0  0
   -0.2056    3.5638   -1.0266 C   0  0  0  0  0
   -0.8955    2.3271   -1.3393 C   0  0  0  0  0
   -1.7718    2.1940   -2.3471 C   0  0  0  0  0
   -2.4354    0.9459   -2.7172 C   0  0  0  0  0
   -3.5086    0.8738   -3.5273 C   0  0  0  0  0
   -4.2392    2.0074   -4.1330 C   0  0  0  0  0
   -5.2159    1.8181   -4.8464 O   0  0  0  0  0
   -1.8462   -0.3447   -2.1885 C   0  0  0  0  0
    1.4698    5.0404    0.0358 C   0  0  0  0  0
    1.2249    5.7164    1.3629 C   0  0  0  0  0
    2.6124    5.2797    0.9906 C   0  0  0  0  0
    0.1391   -1.2338    1.7217 H   0  0  0  0  0
    0.0787    0.4675    1.3201 H   0  0  0  0  0
    0.6647   -0.0255    2.9116 H   0  0  0  0  0
    5.8702   -1.0582    0.4926 H   0  0  0  0  0
    5.1665   -0.1976    1.8530 H   0  0  0  0  0
    4.6991   -2.6152    1.9917 H   0  0  0  0  0
    3.9002   -2.5876    0.4287 H   0  0  0  0  0
    3.0162   -1.3196    3.0428 H   0  0  0  0  0
    2.1553   -2.4609    2.0136 H   0  0  0  0  0
    4.9087    2.0347    0.8445 H   0  0  0  0  0
    4.5392    2.1777   -0.8814 H   0  0  0  0  0
    5.9853    1.3171   -0.3642 H   0  0  0  0  0
    3.5010   -1.3594   -1.4856 H   0  0  0  0  0
    5.1383   -0.7467   -1.7623 H   0  0  0  0  0
    3.7424    0.2331   -2.2038 H   0  0  0  0  0
    1.9728    1.4901   -1.2829 H   0  0  0  0  0
    1.5633    2.6262    1.5410 H   0  0  0  0  0
   -0.5951    4.4574   -1.5125 H   0  0  0  0  0
   -0.6678    1.4757   -0.7064 H   0  0  0  0  0
   -1.9799    3.0712   -2.9539 H   0  0  0  0  0
   -3.9465   -0.0884   -3.7808 H   0  0  0  0  0
   -3.8749    3.0207   -3.9110 H   0  0  0  0  0
   -1.9475   -0.4050   -1.0998 H   0  0  0  0  0
   -0.7850   -0.4223   -2.4521 H   0  0  0  0  0
   -2.3425   -1.2281   -2.6062 H   0  0  0  0  0
    1.4694    5.6788   -0.8458 H   0  0  0  0  0
    0.7181    5.1680    2.1491 H   0  0  0  0  0
    1.0094    6.7787    1.3589 H   0  0  0  0  0
    3.3327    6.0468    0.7253 H   0  0  0  0  0
    3.0548    4.4581    1.5400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
9-Cyclopropyl Iso Rhodopsin

>  <PubChem CID>
52937179

>  <Formula>
C22H30O

>  <Molecular Weight>
310.481000

>  <IUPAC Name>
(2E,4E,6Z,8E)-7-cyclopropyl-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

>  <XlogP>
6.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C2CC2

>  <Isomeric SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C2CC2

>  <InChI Std. ID>
InChI=1S/C22H30O/c1-17(14-16-23)7-5-9-19(20-10-11-20)12-13-21-18(2)8-6-15-22(21,3)4/h5,7,9,12-14,16,20H,6,8,10-11,15H2,1-4H3/b7-5+,13-12+,17-14+,19-9+

>  <InChI Key>
BBWLSVCIBPPDQY-MNFSAWCBSA-N

