
 CHEMBL104985

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.0092    0.3623    2.5846 C   0  0  0  0  0
    2.8863    0.1946    1.3865 C   0  0  0  0  0
    3.2740   -1.0727    0.9112 C   0  0  0  0  0
    4.1016   -1.2171   -0.2118 C   0  0  0  0  0
    4.5863   -0.1095   -0.9155 C   0  0  0  0  0
    4.2213    1.1587   -0.4523 C   0  0  0  0  0
    3.4089    1.2666    0.6618 C   0  0  0  0  0
    3.2252    2.5947    0.9071 O   0  0  0  0  0
    3.9322    3.2310   -0.0824 C   0  0  0  0  0
    4.5328    2.4086   -0.9203 N   0  0  0  0  0
    3.9026    4.5907   -0.0959 N   0  0  0  0  0
    3.7610    5.2699    1.1928 C   0  0  0  0  0
    3.2260    6.6963    1.0775 C   0  0  0  0  0
    4.2369    7.6685    0.4698 C   0  0  0  0  0
    4.2711    7.7548   -0.9926 N   0  0  0  0  0
    4.0555    6.4809   -1.7035 C   0  0  0  0  0
    4.7509    5.2395   -1.1103 C   0  0  0  0  0
    3.3418    8.7697   -1.4946 C   0  0  0  0  0
    4.5332   -2.8000   -0.7392 Cl  0  0  0  0  0
    1.5531   -0.5869    2.8817 H   0  0  0  0  0
    1.2014    1.0665    2.3661 H   0  0  0  0  0
    2.5947    0.7431    3.4264 H   0  0  0  0  0
    2.9202   -1.9656    1.4260 H   0  0  0  0  0
    5.2242   -0.2159   -1.7846 H   0  0  0  0  0
    4.7235    5.2662    1.7203 H   0  0  0  0  0
    3.0520    4.7334    1.8360 H   0  0  0  0  0
    2.2733    6.7177    0.5347 H   0  0  0  0  0
    3.0036    7.0454    2.0948 H   0  0  0  0  0
    4.0596    8.6675    0.8903 H   0  0  0  0  0
    5.2444    7.4065    0.8167 H   0  0  0  0  0
    2.9825    6.2693   -1.8075 H   0  0  0  0  0
    4.4451    6.6191   -2.7202 H   0  0  0  0  0
    4.9336    4.5624   -1.9549 H   0  0  0  0  0
    5.7374    5.4851   -0.6963 H   0  0  0  0  0
    3.4248    8.8649   -2.5834 H   0  0  0  0  0
    3.5834    9.7540   -1.0790 H   0  0  0  0  0
    2.3014    8.5354   -1.2470 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104985

>  <PubChem CID>
9795675

>  <Formula>
C14H18ClN3O

>  <Molecular Weight>
279.768000

>  <IUPAC Name>
5-chloro-7-methyl-2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC2=C1OC(=N2)N3CCCN(CC3)C)Cl

>  <Isomeric SMILES>
CC1=CC(=CC2=C1OC(=N2)N3CCCN(CC3)C)Cl

>  <InChI Std. ID>
InChI=1S/C14H18ClN3O/c1-10-8-11(15)9-12-13(10)19-14(16-12)18-5-3-4-17(2)6-7-18/h8-9H,3-7H2,1-2H3

>  <InChI Key>
HUKVXBOLNLWFQV-UHFFFAOYSA-N

