
 CHEMBL181324

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.1828    0.0893    0.2231 C   0  0  0  0  0
    2.6458   -0.1835   -0.1401 C   0  0  0  0  0
    2.9356   -0.0405   -1.6492 C   0  0  0  0  0
    2.0925   -0.8226   -2.5572 N   0  0  0  0  0
    2.4107   -2.2515   -2.5152 C   0  0  0  0  0
    1.9483   -2.9610   -1.2406 C   0  0  0  0  0
    2.8487   -2.7561   -0.0432 C   0  0  0  0  0
    3.1568   -1.4809    0.4670 C   0  0  0  0  0
    3.9699   -1.3932    1.6127 C   0  0  0  0  0
    4.4744   -2.5367    2.2323 C   0  0  0  0  0
    4.1766   -3.7990    1.7315 C   0  0  0  0  0
    3.3622   -3.9032    0.6038 C   0  0  0  0  0
    4.7299   -4.8374    2.4285 O   0  0  0  0  0
    4.4780   -6.1482    1.9394 C   0  0  0  0  0
    0.8729    1.0722   -0.1478 H   0  0  0  0  0
    1.0464    0.0863    1.3104 H   0  0  0  0  0
    0.4972   -0.6532   -0.1926 H   0  0  0  0  0
    3.2194    0.6325    0.3245 H   0  0  0  0  0
    2.7737    1.0135   -1.9106 H   0  0  0  0  0
    3.9964   -0.2368   -1.8540 H   0  0  0  0  0
    2.2596   -0.4900   -3.5074 H   0  0  0  0  0
    3.4783   -2.4225   -2.7017 H   0  0  0  0  0
    1.8756   -2.7123   -3.3547 H   0  0  0  0  0
    0.9209   -2.6824   -0.9804 H   0  0  0  0  0
    1.9003   -4.0335   -1.4727 H   0  0  0  0  0
    4.2186   -0.4235    2.0394 H   0  0  0  0  0
    5.1016   -2.4396    3.1145 H   0  0  0  0  0
    3.1040   -4.8789    0.2041 H   0  0  0  0  0
    5.0007   -6.8543    2.5916 H   0  0  0  0  0
    4.8742   -6.2752    0.9265 H   0  0  0  0  0
    3.4099   -6.3859    1.9799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181324

>  <PubChem CID>
24773648

>  <Formula>
C12H17NO

>  <Molecular Weight>
191.274000

>  <IUPAC Name>
8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CNCCC2=C1C=CC(=C2)OC

>  <Isomeric SMILES>
CC1CNCCC2=C1C=CC(=C2)OC

>  <InChI Std. ID>
InChI=1S/C12H17NO/c1-9-8-13-6-5-10-7-11(14-2)3-4-12(9)10/h3-4,7,9,13H,5-6,8H2,1-2H3

>  <InChI Key>
AMIACDDVTGCQRL-UHFFFAOYSA-N

