
 TAK652

102106  0  0  0  0  0  0  0  0999 V2000
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   11.2742    5.1262    1.6872 C   0  0  0  0  0
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    4.9549    8.6131   -2.2273 S   0  0  0  0  0
    3.6587    8.9908   -2.8860 O   0  0  0  0  0
    6.1341    8.1538   -3.5531 C   0  0  0  0  0
    5.7481    6.8837   -4.2279 C   0  0  0  0  0
    4.8356    6.6706   -5.2448 C   0  0  0  0  0
    4.8178    5.3581   -5.6332 N   0  0  0  0  0
    5.6851    4.7575   -4.8547 C   0  0  0  0  0
    6.2592    5.6326   -3.9743 N   0  0  0  0  0
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    6.4560    4.6998   -1.7144 C   0  0  0  0  0
    7.4222    4.4587   -0.5773 C   0  0  0  0  0
   13.7446   13.3739   -2.2726 C   0  0  0  0  0
   13.0598   14.4926   -3.0907 C   0  0  0  0  0
   13.6254   15.8734   -2.7553 C   0  0  0  0  0
   13.2093   14.2315   -4.5917 C   0  0  0  0  0
    2.7915    3.9541    6.8009 H   0  0  0  0  0
    4.3193    4.3628    7.5994 H   0  0  0  0  0
    3.9417    2.6712    7.2165 H   0  0  0  0  0
    4.3754    4.8979    5.1578 H   0  0  0  0  0
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    6.1460    2.4945    5.8898 H   0  0  0  0  0
    6.5056    4.1627    6.2867 H   0  0  0  0  0
    6.4868    4.7291    3.8283 H   0  0  0  0  0
    6.2454    2.9997    3.4627 H   0  0  0  0  0
    8.3824    4.6261    2.6519 H   0  0  0  0  0
    8.4951    2.8845    2.3881 H   0  0  0  0  0
   10.5794    2.8445    3.8045 H   0  0  0  0  0
   10.5188    4.5820    3.9924 H   0  0  0  0  0
    9.2646    5.6084    1.1333 H   0  0  0  0  0
    9.7576    7.7701    0.2457 H   0  0  0  0  0
   13.9267    7.1733    1.2376 H   0  0  0  0  0
   13.3823    4.9323    2.0417 H   0  0  0  0  0
   10.1258    9.7817    0.1336 H   0  0  0  0  0
   14.7928   11.1332   -0.7475 H   0  0  0  0  0
   14.3443    8.8554   -0.0478 H   0  0  0  0  0
   13.6504   13.2741    0.9680 H   0  0  0  0  0
   14.0507   14.6285   -0.0534 H   0  0  0  0  0
   12.3370   15.2690    1.5088 H   0  0  0  0  0
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   10.2136   14.3709    1.7859 H   0  0  0  0  0
   11.2015   12.9436    1.7010 H   0  0  0  0  0
    9.7196   11.9788   -1.6930 H   0  0  0  0  0
    7.2515   14.6396   -1.4520 H   0  0  0  0  0
    7.9458   11.5087    0.4236 H   0  0  0  0  0
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    4.7297   11.3158   -3.3485 H   0  0  0  0  0
    5.8881   13.4153   -2.8544 H   0  0  0  0  0
    7.1321    8.0948   -3.1106 H   0  0  0  0  0
    6.1478    8.9649   -4.2898 H   0  0  0  0  0
    4.1971    7.4047   -5.7214 H   0  0  0  0  0
    5.9224    3.7009   -4.8741 H   0  0  0  0  0
    7.8212    6.0897   -2.6894 H   0  0  0  0  0
    7.8499    4.4631   -3.3644 H   0  0  0  0  0
    5.9306    3.7692   -1.9562 H   0  0  0  0  0
    5.6966    5.4195   -1.3862 H   0  0  0  0  0
    8.1940    3.7317   -0.8489 H   0  0  0  0  0
    6.8998    4.0958    0.3122 H   0  0  0  0  0
    7.9026    5.4055   -0.3303 H   0  0  0  0  0
   13.7758   12.4661   -2.8903 H   0  0  0  0  0
   14.7863   13.6225   -2.0355 H   0  0  0  0  0
   11.9839   14.5037   -2.8700 H   0  0  0  0  0
   14.7001   15.9223   -2.9609 H   0  0  0  0  0
   13.4690   16.1271   -1.7041 H   0  0  0  0  0
   13.1333   16.6483   -3.3530 H   0  0  0  0  0
   14.2630   14.1945   -4.8871 H   0  0  0  0  0
   12.7188   15.0190   -5.1741 H   0  0  0  0  0
   12.7429   13.2796   -4.8678 H   0  0  0  0  0
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M  END

>  <Chemical Name>
TAK652

>  <PubChem CID>
68533031

>  <Formula>
C41H52N4O4S

>  <Molecular Weight>
696.951000

>  <IUPAC Name>
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C

>  <Isomeric SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C

>  <InChI Std. ID>
InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1

>  <InChI Key>
PNDKCRDVVKJPKG-DPDRHGIRSA-N

