
 CHEMBL3357035

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.2684    4.7727    0.2550 C   0  0  0  0  0
    2.6968    4.6029   -0.2572 C   0  0  0  0  0
    3.0225    5.6794   -1.2953 C   0  0  0  0  0
    3.6891    4.6356    0.9125 C   0  0  0  0  0
    5.0352    4.4783    0.4403 O   0  0  0  0  0
    5.4996    3.2048    0.3325 C   0  0  0  0  0
    4.8443    2.2138    0.6329 O   0  0  0  0  0
    6.7952    3.1583   -0.1594 N   0  0  0  0  0
    7.5205    1.8920   -0.0643 C   0  0  0  0  0
    8.6295    1.7574   -1.1143 C   0  0  0  0  0
    9.5273    2.9859   -1.1231 C   0  0  0  0  0
   10.8761    2.9972   -0.9463 C   0  0  0  0  0
   11.6474    1.7480   -0.7214 C   0  0  0  0  0
   12.6717    1.3248   -1.5959 C   0  0  0  0  0
   13.1630    2.0794   -2.8218 C   0  0  0  0  0
   12.4166    3.3221   -3.3247 C   0  0  0  0  0
   12.3635    4.4291   -2.3064 C   0  0  0  0  0
   11.6145    4.2666   -1.1389 C   0  0  0  0  0
   11.5119    5.2045   -0.1669 N   0  0  0  0  0
   12.1838    6.3571   -0.3701 C   0  0  0  0  0
   12.9464    6.6193   -1.4977 C   0  0  0  0  0
   13.0372    5.6383   -2.4811 C   0  0  0  0  0
   13.3637    0.1318   -1.2906 C   0  0  0  0  0
   13.0692   -0.6025   -0.1424 C   0  0  0  0  0
   12.0935   -0.1605    0.7393 C   0  0  0  0  0
   11.3959    1.0136    0.4555 C   0  0  0  0  0
   13.9390   -2.0478    0.1953 Cl  0  0  0  0  0
    8.6810    4.2255   -1.3839 C   0  0  0  0  0
    7.6063    4.3713   -0.3036 C   0  0  0  0  0
    1.0168    3.9862    0.9741 H   0  0  0  0  0
    0.5500    4.7146   -0.5694 H   0  0  0  0  0
    1.1366    5.7407    0.7508 H   0  0  0  0  0
    2.7746    3.6306   -0.7592 H   0  0  0  0  0
    2.9973    6.6799   -0.8504 H   0  0  0  0  0
    2.2998    5.6564   -2.1178 H   0  0  0  0  0
    4.0171    5.5253   -1.7267 H   0  0  0  0  0
    3.4463    3.8783    1.6679 H   0  0  0  0  0
    3.6454    5.6064    1.4200 H   0  0  0  0  0
    6.8224    1.0535   -0.1664 H   0  0  0  0  0
    7.9451    1.8386    0.9461 H   0  0  0  0  0
    9.1683    0.8209   -0.9533 H   0  0  0  0  0
    8.1719    1.6673   -2.1088 H   0  0  0  0  0
   14.2037    2.3699   -2.6207 H   0  0  0  0  0
   13.1884    1.3650   -3.6558 H   0  0  0  0  0
   12.9208    3.6851   -4.2296 H   0  0  0  0  0
   11.3988    3.0612   -3.6419 H   0  0  0  0  0
   12.0889    7.0930    0.4233 H   0  0  0  0  0
   13.4604    7.5680   -1.6065 H   0  0  0  0  0
   13.6305    5.8225   -3.3726 H   0  0  0  0  0
   14.1560   -0.2158   -1.9514 H   0  0  0  0  0
   11.8758   -0.7129    1.6490 H   0  0  0  0  0
   10.6512    1.3653    1.1677 H   0  0  0  0  0
    9.2553    5.1532   -1.4343 H   0  0  0  0  0
    8.2017    4.1150   -2.3657 H   0  0  0  0  0
    8.0627    4.5754    0.6730 H   0  0  0  0  0
    6.9717    5.2273   -0.5547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 29  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 28  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 26 52  1  0  0  0
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 29 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3357035

>  <PubChem CID>
18337331

>  <Formula>
C24H27ClN2O2

>  <Molecular Weight>
410.942000

>  <IUPAC Name>
2-methylpropyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate

>  <XlogP>
6.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)COC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <Isomeric SMILES>
CC(C)COC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <InChI Std. ID>
InChI=1S/C24H27ClN2O2/c1-16(2)15-29-24(28)27-12-9-17(10-13-27)22-21-8-7-20(25)14-19(21)6-5-18-4-3-11-26-23(18)22/h3-4,7-8,11,14,16H,5-6,9-10,12-13,15H2,1-2H3

>  <InChI Key>
AMBATUWSQRROKC-UHFFFAOYSA-N

