
 CHEMBL1806813

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.8250    0.0567    2.0592 C   0  0  0  0  0
    5.0747    0.5846    0.6526 C   0  0  0  0  0
    6.0634    1.7617    0.6657 C   0  0  0  0  0
    6.3818    2.2915   -0.6739 N   0  0  0  0  0
    5.2007    2.7668   -1.4174 C   0  0  0  0  0
    4.4885    3.9425   -0.7382 C   0  0  0  0  0
    5.4524    5.0060   -0.2721 C   0  0  0  0  0
    4.9561    6.2307    0.1788 C   0  0  0  0  0
    5.8315    7.2074    0.6352 C   0  0  0  0  0
    7.2114    6.9832    0.6110 C   0  0  0  0  0
    7.7597    5.7813    0.1316 C   0  0  0  0  0
    6.8442    4.7598   -0.2433 C   0  0  0  0  0
    7.3916    3.3954   -0.6680 C   0  0  0  0  0
    8.6630    3.0643    0.1436 C   0  0  0  0  0
    9.6773    4.1827    0.0576 C   0  0  0  0  0
    9.2305    5.5288    0.0446 C   0  0  0  0  0
   10.2343    6.5180   -0.0726 C   0  0  0  0  0
   11.6000    6.1912   -0.0640 C   0  0  0  0  0
   12.0028    4.8634   -0.0020 C   0  0  0  0  0
   11.0453    3.8600    0.0517 C   0  0  0  0  0
    9.8728    7.8872   -0.1133 O   0  0  0  0  0
   10.5200    8.7772   -0.9645 C   0  0  0  0  0
   11.3026    8.4848   -1.8550 O   0  0  0  0  0
   10.1687   10.0535   -0.6174 N   0  0  0  0  0
   10.7509   11.2267   -1.2248 C   0  0  0  0  0
    9.9270   11.7257   -2.3959 C   0  0  0  0  0
    4.1498   -0.8043    2.0259 H   0  0  0  0  0
    4.3615    0.8256    2.6860 H   0  0  0  0  0
    5.7577   -0.2604    2.5359 H   0  0  0  0  0
    4.1089    0.8811    0.2317 H   0  0  0  0  0
    5.4722   -0.2258    0.0299 H   0  0  0  0  0
    5.6907    2.5467    1.3341 H   0  0  0  0  0
    6.9803    1.3707    1.1204 H   0  0  0  0  0
    4.4912    1.9523   -1.5994 H   0  0  0  0  0
    5.5216    3.0733   -2.4231 H   0  0  0  0  0
    3.7769    4.3799   -1.4487 H   0  0  0  0  0
    3.9156    3.5858    0.1264 H   0  0  0  0  0
    3.8856    6.4209    0.1912 H   0  0  0  0  0
    5.4434    8.1505    1.0107 H   0  0  0  0  0
    7.8474    7.7705    1.0020 H   0  0  0  0  0
    7.7085    3.5194   -1.7154 H   0  0  0  0  0
    9.0976    2.1310   -0.2361 H   0  0  0  0  0
    8.4435    2.9269    1.2095 H   0  0  0  0  0
   12.3590    6.9675   -0.1094 H   0  0  0  0  0
   13.0603    4.6142   -0.0027 H   0  0  0  0  0
   11.3659    2.8213    0.0923 H   0  0  0  0  0
    9.4963   10.1503    0.1298 H   0  0  0  0  0
   11.7710   11.0005   -1.5528 H   0  0  0  0  0
   10.8062   11.9978   -0.4495 H   0  0  0  0  0
    9.8735   10.9735   -3.1894 H   0  0  0  0  0
   10.3718   12.6346   -2.8133 H   0  0  0  0  0
    8.9034   11.9576   -2.0836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 19 20  2  0  0  0
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 20 46  1  0  0  0
 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1806813

>  <PubChem CID>
11609978

>  <Formula>
C22H26N2O2

>  <Molecular Weight>
350.462000

>  <IUPAC Name>
(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-yl) N-ethylcarbamate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=CC=C4)OC(=O)NCC

>  <Isomeric SMILES>
CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=CC=C4)OC(=O)NCC

>  <InChI Std. ID>
InChI=1S/C22H26N2O2/c1-3-12-24-13-11-15-7-5-9-17-20(15)18(24)14-16-8-6-10-19(21(16)17)26-22(25)23-4-2/h5-10,18H,3-4,11-14H2,1-2H3,(H,23,25)

>  <InChI Key>
AUWJEOYYGQLWQK-UHFFFAOYSA-N

