
 CHEMBL66388

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.4494    3.7613   -0.8866 C   0  0  0  0  0
    3.4822    3.0424    0.0530 C   0  0  0  0  0
    2.3499    2.3146   -0.6710 C   0  0  0  0  0
    1.2012    3.2301   -1.0422 C   0  0  0  0  0
   -0.0758    3.1935   -0.4201 C   0  0  0  0  0
   -1.0779    4.1203   -0.8603 C   0  0  0  0  0
   -2.3587    4.2933   -0.2724 C   0  0  0  0  0
   -3.2963    5.1993   -0.7737 C   0  0  0  0  0
   -2.9644    5.9914   -1.8581 C   0  0  0  0  0
   -1.6915    5.8816   -2.4130 C   0  0  0  0  0
   -0.7513    4.9795   -1.9312 C   0  0  0  0  0
    0.4497    5.0052   -2.5085 N   0  0  0  0  0
    1.4139    4.1752   -2.0569 C   0  0  0  0  0
    2.7610    4.3750   -2.7070 C   0  0  0  0  0
    3.8223    4.8733   -1.7250 C   0  0  0  0  0
   -0.3187    2.2739    0.6193 N   0  0  0  0  0
   -1.4114    1.2951    0.5895 C   0  0  0  0  0
   -1.4928    0.4248   -0.6614 C   0  0  0  0  0
   -0.2924   -0.4918   -0.9117 C   0  0  0  0  0
    0.0832   -1.3325    0.2292 N   0  0  0  0  0
   -0.9153   -2.3507    0.5676 C   0  0  0  0  0
   -0.1391   -3.3513    1.4159 C   0  0  0  0  0
    1.3282   -3.1110    1.0823 C   0  0  0  0  0
    1.3095   -2.0888   -0.0406 C   0  0  0  0  0
    5.2567    4.1954   -0.2838 H   0  0  0  0  0
    4.9236    3.0287   -1.5518 H   0  0  0  0  0
    3.0832    3.7449    0.7947 H   0  0  0  0  0
    4.0649    2.2969    0.6089 H   0  0  0  0  0
    2.7220    1.8166   -1.5754 H   0  0  0  0  0
    2.0227    1.4877   -0.0376 H   0  0  0  0  0
   -2.6267    3.7463    0.6237 H   0  0  0  0  0
   -4.2706    5.2933   -0.3023 H   0  0  0  0  0
   -3.6734    6.7111   -2.2567 H   0  0  0  0  0
   -1.4151    6.5318   -3.2405 H   0  0  0  0  0
    3.0784    3.4567   -3.2138 H   0  0  0  0  0
    2.6538    5.1312   -3.4960 H   0  0  0  0  0
    4.6287    5.3426   -2.3025 H   0  0  0  0  0
    3.4128    5.6518   -1.0690 H   0  0  0  0  0
    0.5194    1.8461    0.9956 H   0  0  0  0  0
   -2.3783    1.7782    0.7394 H   0  0  0  0  0
   -1.2946    0.6554    1.4728 H   0  0  0  0  0
   -1.6420    1.0557   -1.5459 H   0  0  0  0  0
   -2.3961   -0.1943   -0.5813 H   0  0  0  0  0
    0.5614    0.1328   -1.1904 H   0  0  0  0  0
   -0.5091   -1.1136   -1.7909 H   0  0  0  0  0
   -1.3029   -2.8527   -0.3279 H   0  0  0  0  0
   -1.7602   -1.9344    1.1250 H   0  0  0  0  0
   -0.3115   -3.1828    2.4852 H   0  0  0  0  0
   -0.4384   -4.3792    1.1857 H   0  0  0  0  0
    1.8466   -2.7087    1.9609 H   0  0  0  0  0
    1.8374   -4.0333    0.7855 H   0  0  0  0  0
    2.1994   -1.4519   -0.0198 H   0  0  0  0  0
    1.2650   -2.6003   -1.0108 H   0  0  0  0  0
  1 15  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66388

>  <PubChem CID>
9818650

>  <Formula>
C21H29N3

>  <Molecular Weight>
323.484000

>  <IUPAC Name>
N-(3-pyrrolidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C3=CC=CC=C3N=C2CC1)NCCCN4CCCC4

>  <Isomeric SMILES>
C1CCC2=C(C3=CC=CC=C3N=C2CC1)NCCCN4CCCC4

>  <InChI Std. ID>
InChI=1S/C21H29N3/c1-2-9-17-19(11-3-1)23-20-12-5-4-10-18(20)21(17)22-13-8-16-24-14-6-7-15-24/h4-5,10,12H,1-3,6-9,11,13-16H2,(H,22,23)

>  <InChI Key>
AVBATPOOKQCBKS-UHFFFAOYSA-N

