
 CHEMBL128332

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.1653   -0.6749    3.3794 C   0  0  0  0  0
    3.0302   -0.1914    1.9445 C   0  0  0  0  0
    3.7080    1.1637    1.7411 C   0  0  0  0  0
    3.5544    1.6450    0.2973 C   0  0  0  0  0
    4.2417    2.9689    0.0756 C   0  0  0  0  0
    3.4957    4.0796    0.2596 N   0  0  0  0  0
    4.0732    5.2786    0.0884 C   0  0  0  0  0
    3.3022    6.4177    0.2820 C   0  0  0  0  0
    3.8273    7.7022    0.1217 C   0  0  0  0  0
    5.1569    7.8597   -0.2424 C   0  0  0  0  0
    5.9512    6.7314   -0.4412 C   0  0  0  0  0
    5.4264    5.4272   -0.2778 C   0  0  0  0  0
    6.1904    4.2511   -0.4640 C   0  0  0  0  0
    5.5865    3.0129   -0.2731 C   0  0  0  0  0
    7.5060    4.4435   -0.7965 O   0  0  0  0  0
    8.3224    3.3676   -1.2490 C   0  0  0  0  0
    8.6152    3.5332   -2.7199 C   0  0  0  0  0
    9.8486    4.0340   -3.1479 C   0  0  0  0  0
   10.1131    4.1996   -4.5112 C   0  0  0  0  0
    9.1598    3.8667   -5.4898 C   0  0  0  0  0
    7.9297    3.3532   -5.0483 C   0  0  0  0  0
    7.6547    3.2017   -3.6831 C   0  0  0  0  0
    9.4697    4.0374   -6.9273 C   0  0  0  0  0
   10.6610    3.4684   -7.4314 C   0  0  0  0  0
   11.0188    3.5712   -8.7792 C   0  0  0  0  0
   10.1857    4.2353   -9.6703 C   0  0  0  0  0
    8.9987    4.8003   -9.2104 C   0  0  0  0  0
    8.6454    4.7191   -7.8501 C   0  0  0  0  0
    7.3720    5.3825   -7.4899 C   0  0  0  0  0
    6.3478    5.3431   -8.1437 O   0  0  0  0  0
    7.4810    6.1438   -6.3895 O   0  0  0  0  0
    2.6816   -1.6497    3.4974 H   0  0  0  0  0
    2.6926    0.0253    4.0753 H   0  0  0  0  0
    4.2179   -0.7819    3.6604 H   0  0  0  0  0
    1.9669   -0.1187    1.6883 H   0  0  0  0  0
    3.4760   -0.9337    1.2722 H   0  0  0  0  0
    4.7717    1.0831    1.9987 H   0  0  0  0  0
    3.2726    1.9017    2.4268 H   0  0  0  0  0
    2.4902    1.7529    0.0529 H   0  0  0  0  0
    3.9577    0.9012   -0.4010 H   0  0  0  0  0
    2.2591    6.3003    0.5670 H   0  0  0  0  0
    3.1946    8.5710    0.2817 H   0  0  0  0  0
    5.5774    8.8533   -0.3719 H   0  0  0  0  0
    6.9922    6.8676   -0.7283 H   0  0  0  0  0
    6.1163    2.0761   -0.3694 H   0  0  0  0  0
    7.9343    2.3647   -1.0607 H   0  0  0  0  0
    9.2586    3.4242   -0.6803 H   0  0  0  0  0
   10.6139    4.3090   -2.4254 H   0  0  0  0  0
   11.0785    4.6072   -4.8060 H   0  0  0  0  0
    7.1619    3.0707   -5.7660 H   0  0  0  0  0
    6.6795    2.8274   -3.3794 H   0  0  0  0  0
   11.3251    2.9191   -6.7648 H   0  0  0  0  0
   11.9459    3.1237   -9.1294 H   0  0  0  0  0
   10.4571    4.3130  -10.7200 H   0  0  0  0  0
    8.3472    5.3180   -9.9127 H   0  0  0  0  0
    6.5864    6.5200   -6.2606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128332

>  <PubChem CID>
10364310

>  <Formula>
C27H25NO3

>  <Molecular Weight>
411.501000

>  <IUPAC Name>
2-[4-[(2-butylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H25NO3/c1-2-3-8-21-17-26(24-11-6-7-12-25(24)28-21)31-18-19-13-15-20(16-14-19)22-9-4-5-10-23(22)27(29)30/h4-7,9-17H,2-3,8,18H2,1H3,(H,29,30)

>  <InChI Key>
KVRCLIOAYZNKMR-UHFFFAOYSA-N

