
 CHEMBL494982

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.8413    0.7411   -0.3332 C   0  0  0  0  0
    2.2192    0.4292    0.2324 C   0  0  0  0  0
    3.3248    1.3965   -0.1499 C   0  0  0  0  0
    3.9021    1.1301   -1.5402 C   0  0  0  0  0
    4.1025   -0.2991   -1.7684 N   0  0  0  0  0
    3.4493   -1.1700   -1.0879 C   0  0  0  0  0
    2.5626   -0.9225   -0.0984 O   0  0  0  0  0
    3.6027   -2.6359   -1.2937 C   0  0  0  0  0
    4.4824   -3.0956   -2.2856 C   0  0  0  0  0
    4.6633   -4.4711   -2.5078 C   0  0  0  0  0
    3.9549   -5.3864   -1.7182 C   0  0  0  0  0
    3.0708   -4.9379   -0.7376 C   0  0  0  0  0
    2.8940   -3.5705   -0.5243 C   0  0  0  0  0
    5.6343   -4.9579   -3.5604 C   0  0  0  0  0
    7.0145   -5.1979   -3.0523 C   0  0  0  0  0
    7.9933   -6.0794   -3.4619 C   0  0  0  0  0
    9.1341   -5.9317   -2.7169 N   0  0  0  0  0
    8.8666   -4.9728   -1.8615 C   0  0  0  0  0
    7.5981   -4.4958   -2.0244 N   0  0  0  0  0
    3.0306    1.6796   -2.6757 C   0  0  0  0  0
    5.2837    1.8002   -1.6364 C   0  0  0  0  0
    0.5862    1.7984   -0.2186 H   0  0  0  0  0
    0.0861    0.1500    0.1980 H   0  0  0  0  0
    0.7470    0.4521   -1.3821 H   0  0  0  0  0
    2.1271    0.4604    1.3251 H   0  0  0  0  0
    4.1301    1.2557    0.5854 H   0  0  0  0  0
    2.9948    2.4373   -0.0428 H   0  0  0  0  0
    5.0310   -2.3748   -2.8917 H   0  0  0  0  0
    4.0872   -6.4571   -1.8661 H   0  0  0  0  0
    2.5175   -5.6552   -0.1360 H   0  0  0  0  0
    2.2006   -3.2460    0.2462 H   0  0  0  0  0
    5.6741   -4.2330   -4.3833 H   0  0  0  0  0
    5.2412   -5.8835   -4.0016 H   0  0  0  0  0
    7.9389   -6.8096   -4.2594 H   0  0  0  0  0
    9.5417   -4.5848   -1.1108 H   0  0  0  0  0
    7.1661   -3.7635   -1.4768 H   0  0  0  0  0
    2.1171    1.0992   -2.8183 H   0  0  0  0  0
    3.5634    1.6369   -3.6336 H   0  0  0  0  0
    2.7537    2.7242   -2.4965 H   0  0  0  0  0
    5.9728    1.4018   -0.8821 H   0  0  0  0  0
    5.2103    2.8837   -1.4901 H   0  0  0  0  0
    5.7464    1.6215   -2.6147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494982

>  <PubChem CID>
24825522

>  <Formula>
C17H21N3O

>  <Molecular Weight>
283.375000

>  <IUPAC Name>
2-[3-(1H-imidazol-5-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CC(N=C(O1)C2=CC(=CC=C2)CC3=CN=CN3)(C)C

>  <Isomeric SMILES>
CC1CC(N=C(O1)C2=CC(=CC=C2)CC3=CN=CN3)(C)C

>  <InChI Std. ID>
InChI=1S/C17H21N3O/c1-12-9-17(2,3)20-16(21-12)14-6-4-5-13(7-14)8-15-10-18-11-19-15/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)

>  <InChI Key>
APQJKSFOISLQFF-UHFFFAOYSA-N

