
 MLS000717757

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.5102    3.8846    4.8223 C   0  0  0  0  0
    3.0183    3.9561    4.6471 C   0  0  0  0  0
    3.4140    3.9726    3.1703 C   0  0  0  0  0
    4.9333    4.0331    3.0097 C   0  0  0  0  0
    5.3451    4.0626    1.5371 C   0  0  0  0  0
    6.8675    4.1081    1.3981 C   0  0  0  0  0
    7.2996    4.1511   -0.0708 C   0  0  0  0  0
    8.7765    4.1852   -0.1735 N   0  0  0  0  0
    9.5608    2.9985   -0.1625 C   0  0  0  0  0
   10.9111    3.0176   -0.0309 C   0  0  0  0  0
   11.7807    1.7900    0.0498 C   0  0  0  0  0
   10.9936    0.5079    0.3013 C   0  0  0  0  0
    9.7668    0.4632   -0.5907 C   0  0  0  0  0
    8.8515    1.6593   -0.3208 C   0  0  0  0  0
   11.6273    4.3327    0.0676 C   0  0  0  0  0
   12.9156    4.3863    0.1873 N   0  0  0  0  0
   10.7781    5.5335    0.0160 C   0  0  0  0  0
    9.4521    5.4015   -0.0954 C   0  0  0  0  0
    8.7992    6.7534   -0.1022 C   0  0  0  0  0
    9.9776    7.7089   -0.3098 C   0  0  0  0  0
   11.2317    6.9430    0.1049 C   0  0  0  0  0
    1.2528    3.8781    5.8861 H   0  0  0  0  0
    1.1054    2.9740    4.3694 H   0  0  0  0  0
    1.0198    4.7470    4.3594 H   0  0  0  0  0
    3.4789    3.0958    5.1463 H   0  0  0  0  0
    3.3952    4.8583    5.1427 H   0  0  0  0  0
    2.9557    4.8379    2.6760 H   0  0  0  0  0
    3.0269    3.0740    2.6747 H   0  0  0  0  0
    5.3874    3.1632    3.4999 H   0  0  0  0  0
    5.3199    4.9264    3.5154 H   0  0  0  0  0
    4.9036    4.9393    1.0482 H   0  0  0  0  0
    4.9552    3.1742    1.0261 H   0  0  0  0  0
    7.3051    3.2322    1.8918 H   0  0  0  0  0
    7.2556    4.9871    1.9269 H   0  0  0  0  0
    6.8600    5.0273   -0.5614 H   0  0  0  0  0
    6.8798    3.2975   -0.6117 H   0  0  0  0  0
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   11.6322   -0.3625    0.1130 H   0  0  0  0  0
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    9.2133   -0.4684   -0.4268 H   0  0  0  0  0
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    8.2742    1.4601    0.5900 H   0  0  0  0  0
    8.1451    1.7058   -1.1572 H   0  0  0  0  0
   13.2381    5.3545    0.2415 H   0  0  0  0  0
    8.3020    6.9476    0.8538 H   0  0  0  0  0
    8.0757    6.8720   -0.9142 H   0  0  0  0  0
    9.8566    8.6388    0.2554 H   0  0  0  0  0
   10.0464    7.9839   -1.3710 H   0  0  0  0  0
   11.5264    7.1889    1.1304 H   0  0  0  0  0
   12.0635    7.1654   -0.5700 H   0  0  0  0  0
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  1 23  1  0  0  0
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M  END

>  <Chemical Name>
MLS000717757

>  <PubChem CID>
1799112

>  <Formula>
C19H30N2

>  <Molecular Weight>
286.463000

>  <IUPAC Name>
4-heptyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCN1C2=C(CCCC2)C(=N)C3=C1CCC3

>  <Isomeric SMILES>
CCCCCCCN1C2=C(CCCC2)C(=N)C3=C1CCC3

>  <InChI Std. ID>
InChI=1S/C19H30N2/c1-2-3-4-5-8-14-21-17-12-7-6-10-15(17)19(20)16-11-9-13-18(16)21/h20H,2-14H2,1H3

>  <InChI Key>
IRHMEKGTYJBSMM-UHFFFAOYSA-N

