
 CHEMBL41833

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.7402    1.3353    0.8532 C   0  0  0  0  0
    2.7586    2.3996   -0.2410 C   0  0  0  0  0
    3.5929    2.1223   -1.4250 N   0  0  0  0  0
    3.1036    0.9890   -2.2309 C   0  0  0  0  0
    1.7292    1.2301   -2.8491 C   0  0  0  0  0
    5.0277    1.9218   -1.1018 C   0  0  0  0  0
    5.6796    3.0903   -0.3242 C   0  0  0  0  0
    7.1385    2.9520   -0.1298 N   0  0  0  0  0
    7.9969    3.8928   -0.7290 C   0  0  0  0  0
    9.1317    4.3344   -0.1391 C   0  0  0  0  0
    9.5600    3.8942    1.1029 O   0  0  0  0  0
    9.9005    2.5703    1.1211 C   0  0  0  0  0
   11.2372    2.2377    1.3534 C   0  0  0  0  0
   11.6445    0.9011    1.3356 C   0  0  0  0  0
   10.6566   -0.0950    1.2071 C   0  0  0  0  0
    9.3153    0.2393    1.0080 C   0  0  0  0  0
    8.9405    1.5854    0.9449 C   0  0  0  0  0
    7.5166    1.9280    0.7633 C   0  0  0  0  0
    6.7034    1.2091    1.3485 O   0  0  0  0  0
   11.0868   -1.7695    1.2508 Cl  0  0  0  0  0
   12.9768    0.5899    1.6612 N   0  0  0  0  0
   10.0016    5.4478   -0.6553 C   0  0  0  0  0
    7.5851    4.4151   -2.0894 C   0  0  0  0  0
    2.0766    1.6543    1.6647 H   0  0  0  0  0
    3.7314    1.1796    1.2879 H   0  0  0  0  0
    2.3667    0.3760    0.4840 H   0  0  0  0  0
    3.0734    3.3513    0.2030 H   0  0  0  0  0
    1.7272    2.5956   -0.5547 H   0  0  0  0  0
    3.0896    0.0586   -1.6524 H   0  0  0  0  0
    3.7949    0.8239   -3.0674 H   0  0  0  0  0
    0.9371    1.2544   -2.0951 H   0  0  0  0  0
    1.4880    0.4213   -3.5463 H   0  0  0  0  0
    1.7085    2.1712   -3.4092 H   0  0  0  0  0
    5.5798    1.8097   -2.0433 H   0  0  0  0  0
    5.1621    0.9772   -0.5623 H   0  0  0  0  0
    5.2417    3.1606    0.6777 H   0  0  0  0  0
    5.4470    4.0390   -0.8176 H   0  0  0  0  0
   11.9570    3.0303    1.5343 H   0  0  0  0  0
    8.5633   -0.5387    0.9048 H   0  0  0  0  0
   13.6562    1.2870    1.3730 H   0  0  0  0  0
   13.2396   -0.3547    1.3820 H   0  0  0  0  0
    9.4691    6.1302   -1.3247 H   0  0  0  0  0
   10.8673    5.0361   -1.1810 H   0  0  0  0  0
   10.3676    6.0571    0.1775 H   0  0  0  0  0
    8.4520    4.7038   -2.6958 H   0  0  0  0  0
    6.9262    5.2832   -1.9964 H   0  0  0  0  0
    7.0749    3.6404   -2.6713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  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  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41833

>  <PubChem CID>
14116961

>  <Formula>
C17H24ClN3O2

>  <Molecular Weight>
337.848000

>  <IUPAC Name>
8-amino-7-chloro-4-[2-(diethylamino)ethyl]-2,3-dimethyl-1,4-benzoxazepin-5-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCN1C(=C(OC2=CC(=C(C=C2C1=O)Cl)N)C)C

>  <Isomeric SMILES>
CCN(CC)CCN1C(=C(OC2=CC(=C(C=C2C1=O)Cl)N)C)C

>  <InChI Std. ID>
InChI=1S/C17H24ClN3O2/c1-5-20(6-2)7-8-21-11(3)12(4)23-16-10-15(19)14(18)9-13(16)17(21)22/h9-10H,5-8,19H2,1-4H3

>  <InChI Key>
NGKKXOWMANWJNE-UHFFFAOYSA-N

