
 CHEMBL64322

 77 80  0  0  0  0  0  0  0  0999 V2000
   10.6705    1.7696   10.1581 C   0  0  0  0  0
   10.7057    1.6141    8.6660 C   0  0  0  0  0
   11.2615    2.6068    7.8550 C   0  0  0  0  0
   11.2920    2.4550    6.4652 C   0  0  0  0  0
   10.7625    1.2950    5.8418 C   0  0  0  0  0
   10.2024    0.3025    6.6893 C   0  0  0  0  0
   10.1779    0.4658    8.0765 C   0  0  0  0  0
   10.7916    1.1203    4.3276 C   0  0  0  0  0
   11.3525    2.1089    3.4753 C   0  0  0  0  0
   11.3590    1.9573    2.0785 C   0  0  0  0  0
   10.8422    0.7708    1.5060 C   0  0  0  0  0
   10.9789    0.5072    0.0276 C   0  0  0  0  0
   10.1437    1.4283   -0.8564 C   0  0  0  0  0
   10.1243    2.8882   -0.4120 C   0  0  0  0  0
   11.4683    3.4461    0.0390 C   0  0  0  0  0
   11.9733    3.0352    1.2382 C   0  0  0  0  0
   12.1776    4.5318   -0.7359 C   0  0  0  0  0
   13.1403    5.0748   -0.2194 O   0  0  0  0  0
   11.7940    4.8591   -2.0142 N   0  0  0  0  0
   12.4020    5.8306   -2.8893 C   0  0  0  0  0
   13.4416    6.7145   -2.5050 C   0  0  0  0  0
   13.9973    7.6017   -3.4335 C   0  0  0  0  0
   13.5286    7.6460   -4.7549 C   0  0  0  0  0
   12.4951    6.7806   -5.1380 C   0  0  0  0  0
   11.9401    5.8913   -4.2180 C   0  0  0  0  0
   14.1835    8.5693   -5.7741 C   0  0  0  0  0
   13.4981    9.8742   -6.0233 N   0  0  0  0  0
   12.0923    9.6372   -6.4602 C   0  0  0  0  0
   13.4171   10.6252   -4.7375 C   0  0  0  0  0
   14.1841   10.7563   -7.0666 C   0  0  0  0  0
   15.5946   11.3297   -6.7202 C   0  0  0  0  0
   16.7516   10.3821   -7.0929 C   0  0  0  0  0
   16.7123   10.0644   -8.4709 O   0  0  0  0  0
   15.5372    9.3352   -8.7678 C   0  0  0  0  0
   14.2803   10.1976   -8.5213 C   0  0  0  0  0
   10.3013   -0.2135    2.3328 C   0  0  0  0  0
   10.2616   -0.0420    3.7145 C   0  0  0  0  0
   -1.7255    0.4459   -1.3093 I   0  0  0  0  0
   11.1251    2.7302   10.4813 H   0  0  0  0  0
   11.2337    0.9382   10.6325 H   0  0  0  0  0
    9.6183    1.7426   10.5116 H   0  0  0  0  0
   11.6748    3.5046    8.2981 H   0  0  0  0  0
   11.7345    3.2582    5.9054 H   0  0  0  0  0
    9.7774   -0.6079    6.3102 H   0  0  0  0  0
    9.7437   -0.3108    8.6952 H   0  0  0  0  0
   11.7761    3.0158    3.8672 H   0  0  0  0  0
   10.7232   -0.5408   -0.2420 H   0  0  0  0  0
   12.0563    0.6407   -0.2156 H   0  0  0  0  0
   10.5427    1.3429   -1.8906 H   0  0  0  0  0
    9.0860    1.0850   -0.8706 H   0  0  0  0  0
    9.6158    3.4768   -1.1958 H   0  0  0  0  0
    9.4414    2.9916    0.4605 H   0  0  0  0  0
   12.8473    3.5361    1.6452 H   0  0  0  0  0
   11.0254    4.3227   -2.4313 H   0  0  0  0  0
   13.8473    6.7456   -1.5123 H   0  0  0  0  0
   14.8003    8.2577   -3.1206 H   0  0  0  0  0
   12.1302    6.7804   -6.1570 H   0  0  0  0  0
   11.1511    5.2273   -4.5490 H   0  0  0  0  0
   14.2641    7.9763   -6.6984 H   0  0  0  0  0
   15.2039    8.7590   -5.4027 H   0  0  0  0  0
   11.4779    9.1722   -5.6591 H   0  0  0  0  0
   11.5773   10.5903   -6.7178 H   0  0  0  0  0
   12.0356    8.9578   -7.3342 H   0  0  0  0  0
   14.4096   10.7279   -4.2520 H   0  0  0  0  0
   12.7734   10.1062   -3.9932 H   0  0  0  0  0
   12.9835   11.6402   -4.8829 H   0  0  0  0  0
   13.5315   11.6590   -7.1453 H   0  0  0  0  0
   15.6821   11.7026   -5.6833 H   0  0  0  0  0
   15.7471   12.2223   -7.3687 H   0  0  0  0  0
   17.7018   10.9238   -6.8999 H   0  0  0  0  0
   16.8262    9.4641   -6.4852 H   0  0  0  0  0
   15.5609    9.0822   -9.8487 H   0  0  0  0  0
   15.5567    8.3582   -8.2565 H   0  0  0  0  0
   14.4084   11.0748   -9.1949 H   0  0  0  0  0
   13.3596    9.6904   -8.8638 H   0  0  0  0  0
    9.9163   -1.1316    1.9055 H   0  0  0  0  0
    9.8264   -0.8442    4.2797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
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  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 46  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
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 24 25  2  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
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 36 37  2  0  0  0
 36 76  1  0  0  0
 37 77  1  0  0  0
M  CHG  2  27   1  38  -1
M  END

>  <Chemical Name>
CHEMBL64322

>  <PubChem CID>
9873888

>  <Formula>
C33H39IN2O2

>  <Molecular Weight>
622.591000

>  <IUPAC Name>
dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[I-]

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[I-]

>  <InChI Std. ID>
InChI=1S/C33H38N2O2.HI/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H

>  <InChI Key>
AYXBAIULRDEVAS-UHFFFAOYSA-N

