
 CHEMBL2181246

 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.3190    3.6234    2.1946 C   0  0  0  0  0
   -5.3152    4.2360    3.1469 C   0  0  0  0  0
   -4.0291    3.4620    3.0622 C   0  0  0  0  0
   -2.8285    4.1582    3.3093 C   0  0  0  0  0
   -1.6022    3.5105    3.2192 C   0  0  0  0  0
   -1.5687    2.1659    2.8839 C   0  0  0  0  0
   -2.7612    1.4635    2.6643 C   0  0  0  0  0
   -4.0174    2.0803    2.7727 C   0  0  0  0  0
   -5.2624    1.3619    2.5673 N   0  0  0  0  0
   -6.5010    2.1620    2.5545 C   0  0  0  0  0
   -5.3213   -0.0514    2.5363 C   0  0  0  0  0
   -4.3754   -0.8261    2.6752 O   0  0  0  0  0
   -6.5926   -0.7416    2.2669 C   0  0  0  0  0
   -7.6444   -0.7796    3.1705 C   0  0  0  0  0
   -8.8014   -1.4580    2.9421 N   0  0  0  0  0
   -8.8638   -2.2032    1.8183 C   0  0  0  0  0
   -7.8323   -2.2965    0.8992 C   0  0  0  0  0
   -6.6807   -1.5482    1.1280 C   0  0  0  0  0
   -7.5089   -0.1000    4.3720 O   0  0  0  0  0
   -8.1767   -0.6157    5.4589 C   0  0  0  0  0
   -8.9476    0.2394    6.2528 C   0  0  0  0  0
   -9.5943   -0.2561    7.3881 C   0  0  0  0  0
   -9.4633   -1.6040    7.7329 C   0  0  0  0  0
   -8.6773   -2.4492    6.9496 C   0  0  0  0  0
   -8.0201   -1.9587    5.8248 C   0  0  0  0  0
   -8.5148   -4.1056    7.3773 Cl  0  0  0  0  0
   -9.1275    1.9114    5.8638 Cl  0  0  0  0  0
   -7.2771    4.1513    2.2691 H   0  0  0  0  0
   -5.9722    3.7161    1.1569 H   0  0  0  0  0
   -5.6836    4.2120    4.1793 H   0  0  0  0  0
   -5.1563    5.2846    2.8716 H   0  0  0  0  0
   -2.8482    5.2161    3.5619 H   0  0  0  0  0
   -0.6786    4.0536    3.3989 H   0  0  0  0  0
   -0.6173    1.6493    2.7903 H   0  0  0  0  0
   -2.6517    0.4218    2.3837 H   0  0  0  0  0
   -7.2143    1.7191    1.8511 H   0  0  0  0  0
   -6.9340    2.1006    3.5572 H   0  0  0  0  0
   -9.7886   -2.7609    1.6818 H   0  0  0  0  0
   -7.9170   -2.9448    0.0343 H   0  0  0  0  0
   -5.8374   -1.6206    0.4416 H   0  0  0  0  0
  -10.1995    0.4001    8.0080 H   0  0  0  0  0
   -9.9718   -1.9875    8.6148 H   0  0  0  0  0
   -7.3982   -2.6215    5.2277 H   0  0  0  0  0
  1 10  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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 36  1  0  0  0
 10 37  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
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  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 27  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181246

>  <PubChem CID>
46195848

>  <Formula>
C21H16Cl2N2O2

>  <Molecular Weight>
399.271000

>  <IUPAC Name>
[2-(2,5-dichlorophenoxy)pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=C(N=CC=C3)OC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=C(N=CC=C3)OC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2

>  <InChI Key>
AUSHPRSBIDTALC-UHFFFAOYSA-N

