
 CHEMBL337955

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.6686   -1.4998    1.4157 C   0  0  0  0  0
    2.9823   -0.9425    0.0359 C   0  0  0  0  0
    3.3810    0.5098    0.1031 C   0  0  0  0  0
    4.7061    0.7778    0.1440 N   0  0  0  0  0
    5.1042    2.0618    0.1901 C   0  0  0  0  0
    4.1974    3.1352    0.2437 C   0  0  0  0  0
    4.6847    4.4636    0.2760 C   0  0  0  0  0
    6.0503    4.7306    0.2267 C   0  0  0  0  0
    6.9375    3.6621    0.1711 C   0  0  0  0  0
    6.4624    2.3459    0.1659 C   0  0  0  0  0
    6.6235    5.9699    0.1831 O   0  0  0  0  0
    5.8543    7.0918    0.6328 C   0  0  0  0  0
    6.8472    8.0874    1.2296 C   0  0  0  0  0
    5.1197    7.7414   -0.5380 C   0  0  0  0  0
    2.8229    2.8265    0.2579 C   0  0  0  0  0
    2.4124    1.5019    0.1448 C   0  0  0  0  0
    1.9496    3.8813    0.3143 O   0  0  0  0  0
    0.7212    3.6799    1.0143 C   0  0  0  0  0
    0.6026    4.6985    2.1187 C   0  0  0  0  0
   -0.0952    5.8894    1.9229 C   0  0  0  0  0
   -0.2665    6.7894    2.9847 C   0  0  0  0  0
    0.2757    6.5474    4.2669 C   0  0  0  0  0
    1.0344    5.3781    4.4199 C   0  0  0  0  0
    1.1837    4.4604    3.3699 C   0  0  0  0  0
    0.0654    7.5332    5.3716 C   0  0  0  0  0
    0.1935    8.9063    5.0620 C   0  0  0  0  0
   -0.0233    9.9135    6.0078 C   0  0  0  0  0
   -0.3609    9.5769    7.3073 C   0  0  0  0  0
   -0.4693    8.2347    7.6581 C   0  0  0  0  0
   -0.2654    7.2027    6.7101 C   0  0  0  0  0
   -0.4098    5.8478    7.2213 C   0  0  0  0  0
   -1.1683    4.8762    6.6851 N   0  0  0  0  0
   -0.9628    3.8967    7.5773 N   0  0  0  0  0
   -0.1711    4.1958    8.6137 N   0  0  0  0  0
    0.1850    5.4546    8.4026 N   0  0  0  0  0
    2.3866   -2.5552    1.3431 H   0  0  0  0  0
    1.8390   -0.9597    1.8854 H   0  0  0  0  0
    3.5364   -1.4238    2.0796 H   0  0  0  0  0
    2.1142   -1.0580   -0.6238 H   0  0  0  0  0
    3.7969   -1.5218   -0.4145 H   0  0  0  0  0
    3.9627    5.2720    0.3062 H   0  0  0  0  0
    8.0082    3.8474    0.1305 H   0  0  0  0  0
    7.1717    1.5235    0.1264 H   0  0  0  0  0
    5.1555    6.8068    1.4287 H   0  0  0  0  0
    7.5510    8.4449    0.4687 H   0  0  0  0  0
    7.4472    7.6098    2.0116 H   0  0  0  0  0
    6.3316    8.9516    1.6605 H   0  0  0  0  0
    5.8218    8.0414   -1.3240 H   0  0  0  0  0
    4.5635    8.6260   -0.2100 H   0  0  0  0  0
    4.4130    7.0502   -1.0069 H   0  0  0  0  0
    1.3666    1.2291    0.0728 H   0  0  0  0  0
    0.6098    2.6831    1.4572 H   0  0  0  0  0
   -0.0976    3.8013    0.2946 H   0  0  0  0  0
   -0.5237    6.1274    0.9570 H   0  0  0  0  0
   -0.8502    7.6882    2.7984 H   0  0  0  0  0
    1.5144    5.1501    5.3678 H   0  0  0  0  0
    1.7533    3.5469    3.5428 H   0  0  0  0  0
    0.4797    9.2150    4.0581 H   0  0  0  0  0
    0.0761   10.9572    5.7211 H   0  0  0  0  0
   -0.5336   10.3530    8.0509 H   0  0  0  0  0
   -0.7286    7.9846    8.6867 H   0  0  0  0  0
   -1.3863    2.9779    7.4793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 16  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL337955

>  <PubChem CID>
10028993

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

>  <IUPAC Name>
2-ethyl-6-propan-2-yloxy-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC2=C(C=C(C=C2)OC(C)C)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C=C(C=C2)OC(C)C)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c1-4-21-15-27(25-16-22(35-18(2)3)13-14-26(25)29-21)34-17-19-9-11-20(12-10-19)23-7-5-6-8-24(23)28-30-32-33-31-28/h5-16,18H,4,17H2,1-3H3,(H,30,31,32,33)

>  <InChI Key>
WKPMEBRCZJUODK-UHFFFAOYSA-N

