
 CHEMBL3286560

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.6004   -0.3606    0.2222 C   0  0  0  0  0
    3.0201   -0.3543    0.1130 O   0  0  0  0  0
    3.5713    0.9139    0.1197 C   0  0  0  0  0
    2.7467    1.9720    0.2176 N   0  0  0  0  0
    3.3272    3.1826    0.2080 C   0  0  0  0  0
    4.6546    3.3892    0.1183 N   0  0  0  0  0
    5.4497    2.3005    0.0195 C   0  0  0  0  0
    4.9491    1.0084    0.0135 C   0  0  0  0  0
    5.8471   -0.1894   -0.1072 C   0  0  0  0  0
    6.6316   -0.2164   -1.4257 C   0  0  0  0  0
    7.8249    0.6379   -1.4363 N   0  0  0  0  0
    7.5136    2.0729   -1.4209 C   0  0  0  0  0
    6.9257    2.5730   -0.0988 C   0  0  0  0  0
    2.4319    4.3938    0.2944 C   0  0  0  0  0
    2.0350    4.9476   -1.0555 C   0  0  0  0  0
    2.8340    5.9079   -1.6924 C   0  0  0  0  0
    2.4748    6.4103   -2.9439 C   0  0  0  0  0
    1.3186    5.9530   -3.5735 C   0  0  0  0  0
    0.5237    4.9895   -2.9556 C   0  0  0  0  0
    0.8809    4.4856   -1.7039 C   0  0  0  0  0
    1.2715   -1.4042    0.2159 H   0  0  0  0  0
    1.1348    0.1401   -0.6336 H   0  0  0  0  0
    1.2722    0.0852    1.1674 H   0  0  0  0  0
    6.5276   -0.2247    0.7536 H   0  0  0  0  0
    5.2644   -1.1162   -0.0492 H   0  0  0  0  0
    6.9867   -1.2437   -1.5731 H   0  0  0  0  0
    5.9837    0.0128   -2.2812 H   0  0  0  0  0
    8.3524    0.4366   -2.2874 H   0  0  0  0  0
    6.8742    2.3393   -2.2719 H   0  0  0  0  0
    8.4655    2.5962   -1.5734 H   0  0  0  0  0
    7.4545    2.1434    0.7610 H   0  0  0  0  0
    7.0873    3.6573   -0.0410 H   0  0  0  0  0
    2.9365    5.1745    0.8779 H   0  0  0  0  0
    1.5303    4.1388    0.8658 H   0  0  0  0  0
    3.7465    6.2638   -1.2171 H   0  0  0  0  0
    3.1001    7.1549   -3.4291 H   0  0  0  0  0
    1.0407    6.3431   -4.5489 H   0  0  0  0  0
   -0.3734    4.6264   -3.4504 H   0  0  0  0  0
    0.2576    3.7252   -1.2381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
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 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
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 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3286560

>  <PubChem CID>
59312310

>  <Formula>
C16H19N3O

>  <Molecular Weight>
269.348000

>  <IUPAC Name>
2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=NC(=NC2=C1CCNCC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=NC(=NC2=C1CCNCC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3

>  <InChI Key>
ATZHNYMZPOTUJY-UHFFFAOYSA-N

