
 9-Cyclopropyl Rhodopsin

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.3487    3.5418   -0.0388 C   0  0  0  0  0
    4.4317    2.5846    1.1289 C   0  0  0  0  0
    3.5111    1.6397    1.4473 C   0  0  0  0  0
    3.7328    0.6234    2.5956 C   0  0  0  0  0
    5.2090    0.6269    3.0780 C   0  0  0  0  0
    5.7601    2.0323    3.2424 C   0  0  0  0  0
    5.7146    2.7720    1.9140 C   0  0  0  0  0
    3.4256   -0.8341    2.1736 C   0  0  0  0  0
    2.8083    0.9865    3.7785 C   0  0  0  0  0
    2.2739    1.4675    0.6862 C   0  0  0  0  0
    1.3477    2.4142    0.4618 C   0  0  0  0  0
    0.1452    2.2040   -0.3434 C   0  0  0  0  0
    0.1628    1.7164   -1.6051 C   0  0  0  0  0
    1.3243    1.3750   -2.4043 C   0  0  0  0  0
    1.2449    0.7577   -3.5949 C   0  0  0  0  0
    2.3819    0.3521   -4.4197 C   0  0  0  0  0
    2.2725   -0.2479   -5.6216 C   0  0  0  0  0
    1.0305   -0.5988   -6.3435 C   0  0  0  0  0
    1.0722   -1.1570   -7.4349 O   0  0  0  0  0
    3.7718    0.6043   -3.8756 C   0  0  0  0  0
   -1.1221    2.5272    0.3543 C   0  0  0  0  0
   -1.3945    3.9239    0.8572 C   0  0  0  0  0
   -2.1453    3.4051   -0.3308 C   0  0  0  0  0
    4.2353    4.5680    0.3265 H   0  0  0  0  0
    3.5292    3.3380   -0.7290 H   0  0  0  0  0
    5.2690    3.4883   -0.6311 H   0  0  0  0  0
    5.3030    0.0865    4.0285 H   0  0  0  0  0
    5.8391    0.0883    2.3561 H   0  0  0  0  0
    6.7951    1.9886    3.6011 H   0  0  0  0  0
    5.1909    2.5828    3.9996 H   0  0  0  0  0
    6.5488    2.4306    1.2868 H   0  0  0  0  0
    5.8796    3.8387    2.1089 H   0  0  0  0  0
    3.9546   -1.0997    1.2507 H   0  0  0  0  0
    2.3549   -0.9991    2.0098 H   0  0  0  0  0
    3.7377   -1.5430    2.9498 H   0  0  0  0  0
    2.9595    2.0179    4.1148 H   0  0  0  0  0
    2.9897    0.3275    4.6358 H   0  0  0  0  0
    1.7508    0.8832    3.5093 H   0  0  0  0  0
    2.1139    0.4729    0.2745 H   0  0  0  0  0
    1.4647    3.4027    0.8997 H   0  0  0  0  0
   -0.7994    1.5591   -2.0915 H   0  0  0  0  0
    2.2923    1.6378   -1.9911 H   0  0  0  0  0
    0.2508    0.5227   -3.9643 H   0  0  0  0  0
    3.1636   -0.5327   -6.1762 H   0  0  0  0  0
    0.0757   -0.3403   -5.8662 H   0  0  0  0  0
    3.9149    0.0853   -2.9211 H   0  0  0  0  0
    3.9437    1.6762   -3.7286 H   0  0  0  0  0
    4.5547    0.2449   -4.5532 H   0  0  0  0  0
   -1.5071    1.7065    0.9545 H   0  0  0  0  0
   -0.6652    4.7066    0.6844 H   0  0  0  0  0
   -1.9338    4.0250    1.7926 H   0  0  0  0  0
   -3.1920    3.1529   -0.2036 H   0  0  0  0  0
   -1.9138    3.8448   -1.2946 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 Rhodopsin

>  <PubChem CID>
52937175

>  <Formula>
C22H30O

>  <Molecular Weight>
310.481000

>  <IUPAC Name>
(2E,4Z,6E,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-QQKIIDFWSA-N

