
 TAK-779

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.7226   14.8704   -5.3951 C   0  0  0  0  0
    4.9466   14.1986   -4.8492 C   0  0  0  0  0
    6.0670   14.9447   -4.4764 C   0  0  0  0  0
    7.1995   14.3129   -3.9476 C   0  0  0  0  0
    7.2418   12.9216   -3.7532 C   0  0  0  0  0
    6.0924   12.1919   -4.1091 C   0  0  0  0  0
    4.9635   12.8175   -4.6500 C   0  0  0  0  0
    8.4380   12.2491   -3.1917 C   0  0  0  0  0
    8.8168   10.9636   -3.6180 C   0  0  0  0  0
    9.9054   10.2843   -3.0509 C   0  0  0  0  0
   10.6942   10.9170   -2.0727 C   0  0  0  0  0
   11.8930   10.2162   -1.4800 C   0  0  0  0  0
   11.5389    9.0051   -0.6051 C   0  0  0  0  0
   10.3673    8.1445   -1.0957 C   0  0  0  0  0
   10.3686    7.9036   -2.5828 C   0  0  0  0  0
   10.1477    8.8952   -3.4713 C   0  0  0  0  0
   10.4701    6.5185   -3.1421 C   0  0  0  0  0
    9.9709    6.2555   -4.2347 O   0  0  0  0  0
   11.1805    5.6364   -2.3526 N   0  0  0  0  0
   11.2874    4.2460   -2.5501 C   0  0  0  0  0
   10.4659    3.5249   -3.4159 C   0  0  0  0  0
   10.6375    2.1474   -3.5804 C   0  0  0  0  0
   11.6409    1.4610   -2.8831 C   0  0  0  0  0
   12.4458    2.1831   -1.9904 C   0  0  0  0  0
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   11.8727   -0.0084   -3.1383 C   0  0  0  0  0
   11.1793   -1.0334   -2.2442 N   0  0  0  0  0
   11.6176   -0.8453   -0.7772 C   0  0  0  0  0
    9.6580   -0.7502   -2.2216 C   0  0  0  0  0
   11.4276   -2.5288   -2.6693 C   0  0  0  0  0
   10.7002   -2.9705   -3.9534 C   0  0  0  0  0
   11.5151   -2.8217   -5.2264 C   0  0  0  0  0
   12.7967   -3.4132   -5.0637 O   0  0  0  0  0
   13.5727   -2.7687   -4.0656 C   0  0  0  0  0
   12.9179   -2.9169   -2.6996 C   0  0  0  0  0
   10.3443   12.2034   -1.6525 C   0  0  0  0  0
    9.2262   12.8497   -2.1950 C   0  0  0  0  0
    7.1213   -0.0320   -0.0912 Cl  0  0  0  0  0
    3.0185   15.0832   -4.5846 H   0  0  0  0  0
    3.2285   14.2347   -6.1376 H   0  0  0  0  0
    3.9800   15.8110   -5.8934 H   0  0  0  0  0
    6.0725   16.0254   -4.5993 H   0  0  0  0  0
    8.0592   14.9302   -3.6976 H   0  0  0  0  0
    6.0529   11.1147   -3.9578 H   0  0  0  0  0
    4.0981   12.2126   -4.9119 H   0  0  0  0  0
    8.2383   10.4614   -4.3921 H   0  0  0  0  0
   12.4915   10.9183   -0.8858 H   0  0  0  0  0
   12.5534    9.9031   -2.2998 H   0  0  0  0  0
   12.4352    8.3803   -0.5019 H   0  0  0  0  0
   11.2948    9.3563    0.4059 H   0  0  0  0  0
   10.3448    7.2096   -0.5252 H   0  0  0  0  0
    9.4233    8.6379   -0.8235 H   0  0  0  0  0
   10.0801    8.6978   -4.5393 H   0  0  0  0  0
   11.7286    6.0279   -1.6028 H   0  0  0  0  0
    9.6609    4.0057   -3.9650 H   0  0  0  0  0
    9.9705    1.6290   -4.2679 H   0  0  0  0  0
   13.2382    1.6925   -1.4306 H   0  0  0  0  0
   12.9037    4.0902   -1.1196 H   0  0  0  0  0
   12.9480   -0.1973   -3.0637 H   0  0  0  0  0
   11.5694   -0.2277   -4.1634 H   0  0  0  0  0
   12.7086   -0.8615   -0.7321 H   0  0  0  0  0
   11.1961   -1.6580   -0.1787 H   0  0  0  0  0
   11.2499    0.1161   -0.4059 H   0  0  0  0  0
    9.2959   -0.6819   -3.2498 H   0  0  0  0  0
    9.5045    0.2069   -1.7236 H   0  0  0  0  0
    9.1805   -1.5758   -1.6891 H   0  0  0  0  0
   10.9666   -3.0952   -1.8482 H   0  0  0  0  0
    9.7141   -2.5219   -4.0816 H   0  0  0  0  0
   10.5112   -4.0478   -3.8350 H   0  0  0  0  0
   11.0116   -3.3467   -6.0455 H   0  0  0  0  0
   11.6240   -1.7815   -5.5431 H   0  0  0  0  0
   14.5582   -3.2472   -4.0518 H   0  0  0  0  0
   13.7352   -1.7254   -4.3485 H   0  0  0  0  0
   12.9634   -3.9853   -2.4449 H   0  0  0  0  0
   13.5138   -2.4052   -1.9408 H   0  0  0  0  0
   10.9260   12.7110   -0.8865 H   0  0  0  0  0
    8.9670   13.8332   -1.8084 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
  4 43  1  0  0  0
  5  6  1  0  0  0
  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
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 36  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 53  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 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>
TAK-779

>  <PubChem CID>
183789

>  <Formula>
C33H39ClN2O2

>  <Molecular Weight>
531.137000

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

>  <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.[Cl-]

>  <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.[Cl-]

>  <InChI Std. ID>
InChI=1S/C33H38N2O2.ClH/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>
VDALIBWXVQVFGZ-UHFFFAOYSA-N

