
 CHEMBL1172272

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.6458   -0.7438   -3.1014 C   0  0  0  0  0
    2.9623    0.0337   -2.9572 C   0  0  0  0  0
    3.1049    1.0323   -4.1137 C   0  0  0  0  0
    3.1161    0.6109   -1.5981 N   0  0  0  0  0
    4.5078    1.0252   -1.3521 C   0  0  0  0  0
    4.8382    1.3238    0.1129 C   0  0  0  0  0
    4.4918    2.7501    0.5368 C   0  0  0  0  0
    3.0835    3.1242    0.4931 N   0  0  0  0  0
    2.1005    2.0809    0.1980 C   0  0  0  0  0
    2.1257    1.6595   -1.2830 C   0  0  0  0  0
    2.6291    4.4541    0.5065 C   0  0  0  0  0
    1.4544    4.7284    0.2432 O   0  0  0  0  0
    3.5475    5.6097    0.8084 C   0  0  0  0  0
    4.6862    5.3975    1.5188 N   0  0  0  0  0
    5.4399    6.4892    1.7878 C   0  0  0  0  0
    5.1093    7.7815    1.4012 C   0  0  0  0  0
    3.9445    7.9758    0.6742 C   0  0  0  0  0
    3.1476    6.8765    0.3763 C   0  0  0  0  0
    6.5837    6.3822    2.5710 O   0  0  0  0  0
    7.2950    5.2077    2.5562 C   0  0  0  0  0
    7.5814    4.4917    1.3929 C   0  0  0  0  0
    8.3798    3.3451    1.4577 C   0  0  0  0  0
    8.9137    2.9303    2.6840 C   0  0  0  0  0
    8.6534    3.6704    3.8403 C   0  0  0  0  0
    7.8507    4.8107    3.7739 C   0  0  0  0  0
    9.9113    1.5284    2.8344 Cl  0  0  0  0  0
    8.6832    2.4966   -0.0176 Cl  0  0  0  0  0
    1.5090   -1.4446   -2.2707 H   0  0  0  0  0
    1.6528   -1.3307   -4.0273 H   0  0  0  0  0
    0.7739   -0.0834   -3.1458 H   0  0  0  0  0
    3.7512   -0.7207   -3.0821 H   0  0  0  0  0
    2.3147    1.7895   -4.1023 H   0  0  0  0  0
    3.0427    0.5098   -5.0750 H   0  0  0  0  0
    4.0719    1.5434   -4.0909 H   0  0  0  0  0
    4.7882    1.8806   -1.9781 H   0  0  0  0  0
    5.1652    0.1955   -1.6436 H   0  0  0  0  0
    4.3742    0.5847    0.7764 H   0  0  0  0  0
    5.9192    1.1959    0.2463 H   0  0  0  0  0
    4.8260    2.8881    1.5707 H   0  0  0  0  0
    5.0477    3.4486   -0.0990 H   0  0  0  0  0
    2.2542    1.2319    0.8736 H   0  0  0  0  0
    1.0957    2.4528    0.4305 H   0  0  0  0  0
    1.1237    1.2715   -1.4927 H   0  0  0  0  0
    2.2699    2.5417   -1.9186 H   0  0  0  0  0
    5.7454    8.6184    1.6683 H   0  0  0  0  0
    3.6499    8.9716    0.3551 H   0  0  0  0  0
    2.2212    7.0069   -0.1763 H   0  0  0  0  0
    7.1893    4.8230    0.4356 H   0  0  0  0  0
    9.0783    3.3702    4.7952 H   0  0  0  0  0
    7.6614    5.3924    4.6735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1172272

>  <PubChem CID>
24771576

>  <Formula>
C20H23Cl2N3O2

>  <Molecular Weight>
408.323000

>  <IUPAC Name>
[6-(3,4-dichlorophenoxy)pyridin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CCCN(CC1)C(=O)C2=NC(=CC=C2)OC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)N1CCCN(CC1)C(=O)C2=NC(=CC=C2)OC3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H23Cl2N3O2/c1-14(2)24-9-4-10-25(12-11-24)20(26)18-5-3-6-19(23-18)27-15-7-8-16(21)17(22)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3

>  <InChI Key>
AIGFOSRTRIRODL-UHFFFAOYSA-N

