
 CHEMBL312889

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.1318    1.3400    3.5725 C   0  0  0  0  0
    3.5448    1.8520    3.3494 C   0  0  0  0  0
    3.6108    3.3812    3.4079 C   0  0  0  0  0
    4.9819    3.8493    3.2031 N   0  0  0  0  0
    5.4385    3.8703    1.8703 C   0  0  0  0  0
    4.5196    3.8689    0.8805 N   0  0  0  0  0
    4.9080    3.9248   -0.4016 C   0  0  0  0  0
    3.9210    3.9242   -1.3793 C   0  0  0  0  0
    4.2264    3.9530   -2.7412 C   0  0  0  0  0
    5.5522    3.9737   -3.1436 C   0  0  0  0  0
    6.5594    3.9763   -2.1804 C   0  0  0  0  0
    6.2606    3.9665   -0.7906 C   0  0  0  0  0
    7.2396    3.9833    0.2402 C   0  0  0  0  0
    6.8027    3.9708    1.5802 C   0  0  0  0  0
    7.7869    4.0565    2.6748 C   0  0  0  0  0
    8.6787    4.8731    2.7942 O   0  0  0  0  0
    7.6405    3.0465    3.5587 O   0  0  0  0  0
    8.6749    3.9001   -0.0876 C   0  0  0  0  0
    9.4068    5.0210   -0.5034 C   0  0  0  0  0
   10.7428    4.8942   -0.9017 C   0  0  0  0  0
   11.3715    3.6422   -0.8974 C   0  0  0  0  0
   10.6585    2.5365   -0.4129 C   0  0  0  0  0
    9.3263    2.6611   -0.0238 C   0  0  0  0  0
   12.7717    3.4658   -1.4410 C   0  0  0  0  0
   12.7635    2.6659   -2.6568 N   0  0  0  0  0
   12.5733    3.0857   -3.9596 C   0  0  0  0  0
   12.4919    2.0492   -4.7781 N   0  0  0  0  0
   12.6777    0.9360   -3.9963 C   0  0  0  0  0
   12.8978    1.2996   -2.6774 C   0  0  0  0  0
   13.1359    0.4909   -1.6265 N   0  0  0  0  0
   13.1239   -0.8237   -1.9532 C   0  0  0  0  0
   12.8884   -1.3143   -3.2425 C   0  0  0  0  0
   12.6688   -0.4311   -4.3158 C   0  0  0  0  0
   12.3756   -0.9481   -5.6891 C   0  0  0  0  0
   13.3734   -1.7763   -0.8190 C   0  0  0  0  0
   12.4860    4.5107   -4.3998 C   0  0  0  0  0
   11.0495    4.9668   -4.5896 C   0  0  0  0  0
    2.1213    0.2453    3.5634 H   0  0  0  0  0
    1.4600    1.6921    2.7835 H   0  0  0  0  0
    1.7387    1.6754    4.5372 H   0  0  0  0  0
    3.9080    1.4856    2.3823 H   0  0  0  0  0
    4.2065    1.4257    4.1137 H   0  0  0  0  0
    3.3017    3.7073    4.4082 H   0  0  0  0  0
    2.9033    3.8446    2.7098 H   0  0  0  0  0
    5.6429    3.3122    3.7683 H   0  0  0  0  0
    2.8787    3.8979   -1.0700 H   0  0  0  0  0
    3.4277    3.9529   -3.4781 H   0  0  0  0  0
    5.8065    3.9870   -4.2004 H   0  0  0  0  0
    7.5920    3.9886   -2.5266 H   0  0  0  0  0
    8.3898    3.1898    4.1774 H   0  0  0  0  0
    8.9311    5.9992   -0.5389 H   0  0  0  0  0
   11.2727    5.7799   -1.2451 H   0  0  0  0  0
   11.1238    1.5540   -0.3647 H   0  0  0  0  0
    8.7906    1.7725    0.3051 H   0  0  0  0  0
   13.4068    2.9697   -0.6981 H   0  0  0  0  0
   13.2442    4.4270   -1.6642 H   0  0  0  0  0
   12.8771   -2.3866   -3.4195 H   0  0  0  0  0
   12.8259   -1.9338   -5.8445 H   0  0  0  0  0
   12.7803   -0.2745   -6.4510 H   0  0  0  0  0
   11.2934   -1.0313   -5.8311 H   0  0  0  0  0
   13.3355   -2.8202   -1.1451 H   0  0  0  0  0
   12.6157   -1.6336   -0.0420 H   0  0  0  0  0
   14.3622   -1.5881   -0.3891 H   0  0  0  0  0
   13.0127    4.6069   -5.3575 H   0  0  0  0  0
   13.0016    5.1777   -3.7028 H   0  0  0  0  0
   10.5371    4.3632   -5.3459 H   0  0  0  0  0
   11.0262    6.0117   -4.9155 H   0  0  0  0  0
   10.4748    4.8903   -3.6639 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  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 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL312889

>  <PubChem CID>
11352388

>  <Formula>
C30H31N5O2

>  <Molecular Weight>
493.611000

>  <IUPAC Name>
4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCNC1=NC2=CC=CC=C2C(=C1C(=O)O)C3=CC=C(C=C3)CN4C(=NC5=C4N=C(C=C5C)C)CC

>  <Isomeric SMILES>
CCCNC1=NC2=CC=CC=C2C(=C1C(=O)O)C3=CC=C(C=C3)CN4C(=NC5=C4N=C(C=C5C)C)CC

>  <InChI Std. ID>
InChI=1S/C30H31N5O2/c1-5-15-31-28-26(30(36)37)25(22-9-7-8-10-23(22)33-28)21-13-11-20(12-14-21)17-35-24(6-2)34-27-18(3)16-19(4)32-29(27)35/h7-14,16H,5-6,15,17H2,1-4H3,(H,31,33)(H,36,37)

>  <InChI Key>
FAXQYAWLPSPPSM-UHFFFAOYSA-N

