
 CHEMBL3092827

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.7507   -3.6071   -4.5152 C   0  0  0  0  0
    6.2907   -2.3151   -3.9575 C   0  0  0  0  0
    6.1107   -1.2516   -4.5375 O   0  0  0  0  0
    6.9509   -2.4945   -2.7557 N   0  0  0  0  0
    7.5540   -1.4896   -1.9684 C   0  0  0  0  0
    7.5548   -0.1289   -2.2666 C   0  0  0  0  0
    8.1542    0.8172   -1.5034 N   0  0  0  0  0
    8.8028    0.3954   -0.3964 C   0  0  0  0  0
    8.8341   -0.9297    0.0050 C   0  0  0  0  0
    8.2041   -1.8827   -0.7960 C   0  0  0  0  0
    9.4523    1.3090    0.4289 O   0  0  0  0  0
    9.8993    2.4806   -0.1385 C   0  0  0  0  0
    9.7197    3.6533    0.5996 C   0  0  0  0  0
   10.1453    4.8902    0.0888 C   0  0  0  0  0
   10.7673    4.9368   -1.1695 C   0  0  0  0  0
   11.1286    6.2613   -1.7908 C   0  0  0  0  0
    9.8772    7.1066   -2.0803 C   0  0  0  0  0
    9.4052    7.9298   -0.9420 N   0  0  0  0  0
    8.8858    7.0919    0.1712 C   0  0  0  0  0
    9.9010    6.1643    0.8601 C   0  0  0  0  0
    8.2823    8.7749   -1.4088 C   0  0  0  0  0
    8.1027    9.9864   -0.4513 C   0  0  0  0  0
    7.8516   10.8338   -1.7179 C   0  0  0  0  0
    8.7440    9.8188   -2.4616 C   0  0  0  0  0
   10.9964    3.7468   -1.8760 C   0  0  0  0  0
   10.5760    2.5250   -1.3567 C   0  0  0  0  0
    6.4772   -4.4158   -4.3942 H   0  0  0  0  0
    5.5504   -3.4872   -5.5842 H   0  0  0  0  0
    4.8216   -3.8645   -4.0003 H   0  0  0  0  0
    7.0197   -3.4415   -2.4060 H   0  0  0  0  0
    7.0677    0.2756   -3.1485 H   0  0  0  0  0
    9.3487   -1.2166    0.9153 H   0  0  0  0  0
    8.2365   -2.9252   -0.4936 H   0  0  0  0  0
    9.2193    3.5989    1.5630 H   0  0  0  0  0
   11.8427    6.7998   -1.1566 H   0  0  0  0  0
   11.6525    6.0853   -2.7394 H   0  0  0  0  0
   10.1725    7.7806   -2.8931 H   0  0  0  0  0
    9.0652    6.4813   -2.4762 H   0  0  0  0  0
    8.0145    6.5087   -0.1568 H   0  0  0  0  0
    8.5287    7.7712    0.9560 H   0  0  0  0  0
   10.8508    6.6832    1.0407 H   0  0  0  0  0
    9.5139    5.9116    1.8561 H   0  0  0  0  0
    7.3527    8.2534   -1.6719 H   0  0  0  0  0
    8.9996   10.2971    0.1006 H   0  0  0  0  0
    7.2621    9.9259    0.2455 H   0  0  0  0  0
    6.8071   10.8345   -2.0507 H   0  0  0  0  0
    8.2195   11.8619   -1.6902 H   0  0  0  0  0
    8.4502    9.6088   -3.4942 H   0  0  0  0  0
    9.8075   10.0893   -2.4417 H   0  0  0  0  0
   11.4789    3.7664   -2.8499 H   0  0  0  0  0
   10.7510    1.6169   -1.9288 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 26  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092827

>  <PubChem CID>
10247391

>  <Formula>
C21H25N3O2

>  <Molecular Weight>
351.450000

>  <IUPAC Name>
N-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridin-3-yl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2

>  <Isomeric SMILES>
CC(=O)NC1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2

>  <InChI Std. ID>
InChI=1S/C21H25N3O2/c1-15(25)23-18-6-8-21(22-14-18)26-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3,(H,23,25)

>  <InChI Key>
AMMZAZWORXPJTI-UHFFFAOYSA-N

