
 TAK779

 76 80  0  0  0  0  0  0  0  0999 V2000
   12.3883   -3.9132   -7.9010 C   0  0  0  0  0
   11.5657   -2.8758   -7.1965 C   0  0  0  0  0
   12.1016   -2.1602   -6.1242 C   0  0  0  0  0
   11.3262   -1.2133   -5.4451 C   0  0  0  0  0
    9.9954   -0.9458   -5.8157 C   0  0  0  0  0
    9.4687   -1.6881   -6.8858 C   0  0  0  0  0
   10.2370   -2.6456   -7.5605 C   0  0  0  0  0
    9.1889    0.0738   -5.1045 C   0  0  0  0  0
    9.7709    1.2715   -4.6529 C   0  0  0  0  0
    9.0354    2.2278   -3.9358 C   0  0  0  0  0
    7.6683    2.0225   -3.6877 C   0  0  0  0  0
    6.8629    3.0567   -2.9394 C   0  0  0  0  0
    7.2612    3.2086   -1.4643 C   0  0  0  0  0
    8.7637    3.1298   -1.1512 C   0  0  0  0  0
    9.6472    3.8291   -2.1600 C   0  0  0  0  0
    9.7379    3.4220   -3.4427 C   0  0  0  0  0
   10.4090    5.0240   -1.6601 C   0  0  0  0  0
    9.9586    5.6962   -0.7415 O   0  0  0  0  0
   11.6265    5.2100   -2.2852 N   0  0  0  0  0
   12.5780    6.2163   -2.0394 C   0  0  0  0  0
   12.4944    7.1397   -0.9995 C   0  0  0  0  0
   13.5106    8.0821   -0.8030 C   0  0  0  0  0
   14.6304    8.1166   -1.6460 C   0  0  0  0  0
   14.6843    7.2197   -2.7211 C   0  0  0  0  0
   13.6763    6.2705   -2.9040 C   0  0  0  0  0
   15.7570    9.0913   -1.3977 C   0  0  0  0  0
   16.9817    8.5704   -0.5541 N   0  0  0  0  0
   16.4351    8.1241    0.8139 C   0  0  0  0  0
   17.5907    7.3526   -1.2258 C   0  0  0  0  0
   18.0000    9.7733   -0.3693 C   0  0  0  0  0
   19.0698    9.5627    0.7198 C   0  0  0  0  0
   20.3665    8.9496    0.2191 C   0  0  0  0  0
   20.8410    9.6671   -0.9089 O   0  0  0  0  0
   19.9624    9.5966   -2.0193 C   0  0  0  0  0
   18.6341   10.2591   -1.6869 C   0  0  0  0  0
    7.0689    0.8479   -4.1514 C   0  0  0  0  0
    7.8217   -0.1129   -4.8400 C   0  0  0  0  0
   13.4214   -3.5694   -8.0212 H   0  0  0  0  0
   11.9949   -4.1167   -8.9024 H   0  0  0  0  0
   12.3875   -4.8454   -7.3280 H   0  0  0  0  0
   13.1261   -2.3378   -5.8046 H   0  0  0  0  0
   11.7781   -0.6948   -4.6029 H   0  0  0  0  0
    8.4465   -1.5241   -7.2205 H   0  0  0  0  0
    9.7863   -3.2056   -8.3775 H   0  0  0  0  0
   10.8237    1.4589   -4.8522 H   0  0  0  0  0
    5.7926    2.8224   -2.9952 H   0  0  0  0  0
    6.9696    4.0209   -3.4554 H   0  0  0  0  0
    6.8647    4.1655   -1.1008 H   0  0  0  0  0
    6.7557    2.4305   -0.8785 H   0  0  0  0  0
    8.9299    3.5152   -0.1383 H   0  0  0  0  0
    9.0652    2.0745   -1.0941 H   0  0  0  0  0
   10.3249    3.9410   -4.1931 H   0  0  0  0  0
   11.8761    4.5420   -2.9998 H   0  0  0  0  0
   11.6541    7.1424   -0.3100 H   0  0  0  0  0
   13.4065    8.7806    0.0258 H   0  0  0  0  0
   15.5082    7.2406   -3.4318 H   0  0  0  0  0
   13.7534    5.5824   -3.7438 H   0  0  0  0  0
   15.3780    9.9815   -0.8804 H   0  0  0  0  0
   16.1424    9.4159   -2.3675 H   0  0  0  0  0
   16.0236    8.9989    1.3245 H   0  0  0  0  0
   17.2437    7.6676    1.3878 H   0  0  0  0  0
   15.6697    7.3589    0.6671 H   0  0  0  0  0
   17.8358    7.6027   -2.2596 H   0  0  0  0  0
   16.8705    6.5301   -1.1999 H   0  0  0  0  0
   18.4739    7.0460   -0.6681 H   0  0  0  0  0
   17.3478   10.5788   -0.0053 H   0  0  0  0  0
   18.7128    9.0294    1.6015 H   0  0  0  0  0
   19.3269   10.5683    1.0835 H   0  0  0  0  0
   21.1299    9.0206    1.0010 H   0  0  0  0  0
   20.2689    7.8896   -0.0284 H   0  0  0  0  0
   20.4358   10.1269   -2.8526 H   0  0  0  0  0
   19.8468    8.5546   -2.3312 H   0  0  0  0  0
   18.8419   11.3300   -1.5492 H   0  0  0  0  0
   17.9685   10.1979   -2.5488 H   0  0  0  0  0
    6.0118    0.6611   -3.9736 H   0  0  0  0  0
    7.3205   -1.0264   -5.1559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 52  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 36 37  2  0  0  0
 36 75  1  0  0  0
 37 76  1  0  0  0
M  CHG  1  27   1
M  END

>  <Chemical Name>
TAK779

>  <PubChem CID>
183790

>  <Formula>
C33H39N2O2+

>  <Molecular Weight>
495.687000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C33H38N2O2/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/p+1

>  <InChI Key>
XNHZXMPLVSJQFK-UHFFFAOYSA-O

