
 CHEMBL1257504

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.8061    1.0998    0.4793 C   0  0  0  0  0
    0.4756    1.5899   -0.1095 C   0  0  0  0  0
   -0.5962    0.5861    0.0563 C   0  0  0  0  0
   -0.5688   -0.7666    0.2958 C   0  0  0  0  0
    0.6676   -1.5911    0.4253 C   0  0  0  0  0
    1.7335   -1.2509   -0.5402 N   0  0  0  0  0
    2.4980   -0.0013   -0.3435 C   0  0  0  0  0
    1.7535   -1.8577   -1.7998 C   0  0  0  0  0
    0.6628   -2.5844   -2.3105 C   0  0  0  0  0
    0.6862   -3.1771   -3.5794 C   0  0  0  0  0
    1.8140   -3.0615   -4.3814 C   0  0  0  0  0
    2.9204   -2.3629   -3.9043 C   0  0  0  0  0
    2.8889   -1.7826   -2.6262 C   0  0  0  0  0
    4.0906   -2.2274   -4.7218 C   0  0  0  0  0
    5.0343   -2.1115   -5.3838 N   0  0  0  0  0
   -1.8508   -1.2632    0.3161 N   0  0  0  0  0
   -2.6055   -0.1987    0.0722 C   0  0  0  0  0
   -1.8940    0.9697   -0.0827 O   0  0  0  0  0
   -4.0597   -0.1128   -0.0803 C   0  0  0  0  0
   -4.8513   -1.2510    0.0554 C   0  0  0  0  0
   -6.2284   -1.1382   -0.1203 C   0  0  0  0  0
   -6.7748    0.1022   -0.4266 C   0  0  0  0  0
   -5.9190    1.1847   -0.5427 C   0  0  0  0  0
   -4.5813    1.1071   -0.3764 N   0  0  0  0  0
    2.4916    1.9564    0.5206 H   0  0  0  0  0
    1.6710    0.7742    1.5181 H   0  0  0  0  0
    0.1813    2.5129    0.4034 H   0  0  0  0  0
    0.5977    1.8318   -1.1713 H   0  0  0  0  0
    1.0644   -1.4585    1.4405 H   0  0  0  0  0
    0.4199   -2.6588    0.3749 H   0  0  0  0  0
    2.7575    0.4569   -1.3062 H   0  0  0  0  0
    3.4428   -0.2602    0.1499 H   0  0  0  0  0
   -0.2597   -2.6883   -1.7445 H   0  0  0  0  0
   -0.1868   -3.7181   -3.9368 H   0  0  0  0  0
    1.8225   -3.5141   -5.3704 H   0  0  0  0  0
    3.7840   -1.2746   -2.2728 H   0  0  0  0  0
   -4.4022   -2.2117    0.2894 H   0  0  0  0  0
   -6.8665   -2.0119   -0.0220 H   0  0  0  0  0
   -7.8423    0.2234   -0.5731 H   0  0  0  0  0
   -6.2977    2.1745   -0.7822 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 14 15  3  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257504

>  <PubChem CID>
49782804

>  <Formula>
C19H16N4O

>  <Molecular Weight>
316.364000

>  <IUPAC Name>
3-(2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-5-yl)benzonitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(CN(C1)C3=CC=CC(=C3)C#N)N=C(O2)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CC2=C(CN(C1)C3=CC=CC(=C3)C#N)N=C(O2)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H16N4O/c20-12-14-5-3-6-15(11-14)23-10-4-8-18-17(13-23)22-19(24-18)16-7-1-2-9-21-16/h1-3,5-7,9,11H,4,8,10,13H2

>  <InChI Key>
AUXZOHKLYLUPRZ-UHFFFAOYSA-N

