
 CHEMBL473702

 63 65  0  0  0  0  0  0  0  0999 V2000
    1.3002    1.9612    2.4675 C   0  0  0  0  0
    2.8256    1.8683    2.3640 C   0  0  0  0  0
    3.2991    0.5671    3.0187 C   0  0  0  0  0
    3.2465    1.9851    0.8831 C   0  0  0  0  0
    4.7431    1.9781    0.6490 C   0  0  0  0  0
    5.5533    3.1277    0.6980 C   0  0  0  0  0
    6.9350    3.0035    0.4934 C   0  0  0  0  0
    7.5113    1.7591    0.2244 C   0  0  0  0  0
    6.7307    0.5980    0.1263 C   0  0  0  0  0
    5.3493    0.7366    0.3476 C   0  0  0  0  0
    7.3290   -0.7069   -0.2358 C   0  0  0  0  0
    8.3950   -0.7775   -1.1441 C   0  0  0  0  0
    8.9538   -1.9995   -1.5287 C   0  0  0  0  0
    8.4562   -3.2099   -1.0345 C   0  0  0  0  0
    7.3984   -3.1541   -0.1185 C   0  0  0  0  0
    6.8512   -1.9242    0.2783 C   0  0  0  0  0
    8.9913   -4.5645   -1.4641 C   0  0  0  0  0
   10.1708   -4.5043   -2.4470 C   0  0  0  0  0
   10.6229   -5.8262   -2.9120 N   0  0  0  0  0
   11.7229   -5.6145   -3.8852 C   0  0  0  0  0
   12.2528   -6.9522   -4.4461 C   0  0  0  0  0
   13.3681   -6.6959   -5.4335 C   0  0  0  0  0
   14.7192   -6.5691   -5.0818 C   0  0  0  0  0
   15.6325   -6.1560   -6.0528 C   0  0  0  0  0
   15.1932   -5.9720   -7.3529 C   0  0  0  0  0
   13.9146   -6.1404   -7.7409 N   0  0  0  0  0
   13.0374   -6.4879   -6.7742 C   0  0  0  0  0
   15.1275   -6.6182   -3.7356 N   0  0  0  0  0
   12.6705   -7.7840   -3.3530 O   0  0  0  0  0
    4.9973    4.4836    0.9545 C   0  0  0  0  0
    3.9706    4.7635    1.5434 O   0  0  0  0  0
    5.7551    5.4534    0.4061 O   0  0  0  0  0
    0.9379    2.9081    2.0541 H   0  0  0  0  0
    0.9747    1.9062    3.5118 H   0  0  0  0  0
    0.8161    1.1444    1.9204 H   0  0  0  0  0
    3.2544    2.7005    2.9346 H   0  0  0  0  0
    2.9559   -0.3093    2.4589 H   0  0  0  0  0
    2.9147    0.4854    4.0414 H   0  0  0  0  0
    4.3908    0.5286    3.0838 H   0  0  0  0  0
    2.8136    2.8864    0.4325 H   0  0  0  0  0
    2.7946    1.1604    0.3140 H   0  0  0  0  0
    7.5819    3.8774    0.5397 H   0  0  0  0  0
    8.5897    1.7155    0.0865 H   0  0  0  0  0
    4.7101   -0.1424    0.2673 H   0  0  0  0  0
    8.8009    0.1267   -1.5929 H   0  0  0  0  0
    9.7785   -1.9636   -2.2347 H   0  0  0  0  0
    6.9839   -4.0719    0.2949 H   0  0  0  0  0
    6.0389   -1.9355    1.0023 H   0  0  0  0  0
    8.1662   -5.1185   -1.9306 H   0  0  0  0  0
    9.2986   -5.1184   -0.5679 H   0  0  0  0  0
   11.0098   -3.9911   -1.9603 H   0  0  0  0  0
    9.8716   -3.9152   -3.3232 H   0  0  0  0  0
    9.8430   -6.2865   -3.3858 H   0  0  0  0  0
   12.5399   -5.0927   -3.3702 H   0  0  0  0  0
   11.3798   -4.9782   -4.7107 H   0  0  0  0  0
   11.4411   -7.4947   -4.9464 H   0  0  0  0  0
   16.6708   -5.9702   -5.8031 H   0  0  0  0  0
   15.8790   -5.6600   -8.1350 H   0  0  0  0  0
   12.0097   -6.5725   -7.1195 H   0  0  0  0  0
   16.0913   -6.9135   -3.6179 H   0  0  0  0  0
   14.4897   -7.2192   -3.1997 H   0  0  0  0  0
   12.0292   -7.5794   -2.6410 H   0  0  0  0  0
    5.2621    6.2755    0.6102 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL473702

>  <PubChem CID>
44591507

>  <Formula>
C26H31N3O3

>  <Molecular Weight>
433.552000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=C(C=CN=C3)N)O)C(=O)O

>  <Isomeric SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=C(C=CN=C3)N)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H31N3O3/c1-17(2)13-21-14-20(7-8-22(21)26(31)32)19-5-3-18(4-6-19)9-11-29-16-25(30)23-15-28-12-10-24(23)27/h3-8,10,12,14-15,17,25,29-30H,9,11,13,16H2,1-2H3,(H2,27,28)(H,31,32)/t25-/m0/s1

>  <InChI Key>
LCAAUXMMXJQKOH-VWLOTQADSA-N

