
 CHEMBL1837031

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.5221    1.5080   -0.1434 C   0  0  0  0  0
   -0.9956    1.3144   -0.2135 C   0  0  0  0  0
   -1.2986    0.1086   -1.0027 N   0  0  0  0  0
   -0.7437   -1.1137   -0.3992 C   0  0  0  0  0
    0.7807   -1.0046   -0.3740 C   0  0  0  0  0
    1.2750    0.2613    0.3446 C   0  0  0  0  0
    1.1946    0.1041    1.8402 C   0  0  0  0  0
    0.0704    0.0247    2.5265 N   0  0  0  0  0
    0.3593   -0.3571    3.8060 N   0  0  0  0  0
    1.6628   -0.4968    3.9015 C   0  0  0  0  0
    2.2507   -0.1646    2.6959 N   0  0  0  0  0
    3.6484   -0.1245    2.4780 C   0  0  0  0  0
    4.4609   -1.0919    3.1070 C   0  0  0  0  0
    3.8524   -2.2700    3.8356 C   0  0  0  0  0
    3.2056   -1.9653    5.0641 O   0  0  0  0  0
    2.4441   -0.7588    5.1367 C   0  0  0  0  0
    5.8539   -0.9965    2.9690 C   0  0  0  0  0
    6.4169    0.0369    2.2197 C   0  0  0  0  0
    5.6069    0.9867    1.5997 C   0  0  0  0  0
    4.2186    0.9118    1.7290 C   0  0  0  0  0
    8.1264    0.1399    2.0587 Cl  0  0  0  0  0
   -2.6999   -0.0052   -1.1955 C   0  0  0  0  0
   -3.3224    0.8498   -2.1076 C   0  0  0  0  0
   -4.6981    0.7628   -2.3130 C   0  0  0  0  0
   -5.4296   -0.1748   -1.6003 C   0  0  0  0  0
   -4.7450   -0.9934   -0.7218 C   0  0  0  0  0
   -3.4105   -0.9333   -0.5186 N   0  0  0  0  0
    0.8807    1.7478   -1.1539 H   0  0  0  0  0
    0.7558    2.3758    0.4855 H   0  0  0  0  0
   -1.4195    2.2106   -0.6840 H   0  0  0  0  0
   -1.4268    1.2450    0.7928 H   0  0  0  0  0
   -1.1304   -1.2812    0.6136 H   0  0  0  0  0
   -1.0063   -1.9897   -1.0069 H   0  0  0  0  0
    1.2085   -1.9052    0.0830 H   0  0  0  0  0
    1.1422   -0.9753   -1.4110 H   0  0  0  0  0
    2.3206    0.3843    0.0509 H   0  0  0  0  0
    4.6263   -3.0123    4.0632 H   0  0  0  0  0
    3.1438   -2.7873    3.1758 H   0  0  0  0  0
    3.1183    0.0752    5.3620 H   0  0  0  0  0
    1.7672   -0.8563    5.9921 H   0  0  0  0  0
    6.5029   -1.7346    3.4365 H   0  0  0  0  0
    6.0528    1.7989    1.0302 H   0  0  0  0  0
    3.6150    1.7027    1.2898 H   0  0  0  0  0
   -2.7333    1.5671   -2.6684 H   0  0  0  0  0
   -5.1878    1.4195   -3.0248 H   0  0  0  0  0
   -6.5016   -0.2702   -1.7281 H   0  0  0  0  0
   -5.2644   -1.7460   -0.1356 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1837031

>  <PubChem CID>
21925639

>  <Formula>
C20H20ClN5O

>  <Molecular Weight>
381.864000

>  <IUPAC Name>
8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2=NN=C3N2C4=C(COC3)C=C(C=C4)Cl)C5=CC=CC=N5

>  <Isomeric SMILES>
C1CN(CCC1C2=NN=C3N2C4=C(COC3)C=C(C=C4)Cl)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H20ClN5O/c21-16-4-5-17-15(11-16)12-27-13-19-23-24-20(26(17)19)14-6-9-25(10-7-14)18-3-1-2-8-22-18/h1-5,8,11,14H,6-7,9-10,12-13H2

>  <InChI Key>
AQPGHFQMSUAWHT-UHFFFAOYSA-N

