
 CHEMBL61817

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.1217   -2.8500   -0.1471 C   0  0  0  0  0
    1.0484   -3.4803   -1.0670 N   0  0  0  0  0
    2.4060   -3.6214   -0.8506 C   0  0  0  0  0
    2.9296   -4.3125   -1.9433 C   0  0  0  0  0
    4.3089   -4.6177   -1.9682 C   0  0  0  0  0
    5.1325   -4.2288   -0.9039 C   0  0  0  0  0
    4.5834   -3.5169    0.1627 C   0  0  0  0  0
    3.2207   -3.2057    0.2108 C   0  0  0  0  0
    6.4528   -4.6032   -1.0112 O   0  0  0  0  0
    7.2688   -4.2775    0.1169 C   0  0  0  0  0
    8.6845   -4.8495   -0.0372 C   0  0  0  0  0
    9.4485   -4.5331    1.1767 N   0  0  0  0  0
   10.8579   -4.9530    1.0874 C   0  0  0  0  0
   11.6662   -4.4748    2.3302 C   0  0  0  0  0
   11.7836   -2.9748    2.5190 C   0  0  0  0  0
   11.9472   -2.4242    3.7895 C   0  0  0  0  0
   12.0513   -1.0986    4.0553 N   0  0  0  0  0
   12.0199   -0.2600    3.0106 C   0  0  0  0  0
   11.9159   -0.7010    1.7021 C   0  0  0  0  0
   11.7982   -2.0690    1.4557 C   0  0  0  0  0
   12.1307    1.0986    3.2950 N   0  0  0  0  0
   11.0485   -5.0664    3.4861 O   0  0  0  0  0
    1.8494   -4.5574   -2.8306 C   0  0  0  0  0
    0.6875   -4.0373   -2.2808 C   0  0  0  0  0
   -0.6520   -4.0481   -2.8138 C   0  0  0  0  0
   -1.6621   -3.5656   -2.3252 O   0  0  0  0  0
   -0.7116   -4.6933   -3.9980 O   0  0  0  0  0
    0.6275   -2.5771    0.7803 H   0  0  0  0  0
   -0.6745   -3.5614    0.0864 H   0  0  0  0  0
   -0.2761   -1.9502   -0.6226 H   0  0  0  0  0
    4.7300   -5.1617   -2.8092 H   0  0  0  0  0
    5.1886   -3.1793    0.9979 H   0  0  0  0  0
    2.8244   -2.6582    1.0592 H   0  0  0  0  0
    6.8265   -4.7045    1.0265 H   0  0  0  0  0
    7.3393   -3.1859    0.2115 H   0  0  0  0  0
    9.1547   -4.4144   -0.9268 H   0  0  0  0  0
    8.6331   -5.9335   -0.1944 H   0  0  0  0  0
    9.0214   -5.0247    1.9632 H   0  0  0  0  0
   11.3196   -4.5785    0.1678 H   0  0  0  0  0
   10.8871   -6.0492    1.0531 H   0  0  0  0  0
   12.6799   -4.8867    2.2641 H   0  0  0  0  0
   11.9948   -3.0557    4.6744 H   0  0  0  0  0
   11.9310    0.0052    0.8794 H   0  0  0  0  0
   11.7152   -2.4016    0.4255 H   0  0  0  0  0
   11.3659    1.6223    2.8865 H   0  0  0  0  0
   12.1428    1.1806    4.3089 H   0  0  0  0  0
   10.2351   -4.5528    3.6397 H   0  0  0  0  0
    1.9095   -5.0683   -3.7842 H   0  0  0  0  0
   -1.6580   -4.6318   -4.2380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61817

>  <PubChem CID>
9820697

>  <Formula>
C19H22N4O4

>  <Molecular Weight>
370.409000

>  <IUPAC Name>
5-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethoxy]-1-methylindole-2-carboxylic acid

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)OCCNCC(C3=CN=C(C=C3)N)O)C=C1C(=O)O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)OCCNC[C@@H](C3=CN=C(C=C3)N)O)C=C1C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H22N4O4/c1-23-15-4-3-14(8-13(15)9-16(23)19(25)26)27-7-6-21-11-17(24)12-2-5-18(20)22-10-12/h2-5,8-10,17,21,24H,6-7,11H2,1H3,(H2,20,22)(H,25,26)/t17-/m0/s1

>  <InChI Key>
APJZGORQENFTMG-KRWDZBQOSA-N

