
 CHEMBL360500

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0070   -0.9348   -4.7702 C   0  0  0  0  0
    3.5471   -1.0554   -3.3745 C   0  0  0  0  0
    4.4187   -2.0684   -2.9468 C   0  0  0  0  0
    4.9403   -2.0121   -1.6304 C   0  0  0  0  0
    4.5814   -1.0605   -0.7460 N   0  0  0  0  0
    3.6979   -0.1309   -1.1620 C   0  0  0  0  0
    3.1686   -0.0838   -2.4405 C   0  0  0  0  0
    5.9131   -2.9785   -1.2672 N   0  0  0  0  0
    6.1092   -3.0843    0.1762 C   0  0  0  0  0
    7.2364   -4.0606    0.4249 C   0  0  0  0  0
    8.5498   -3.5966    0.5554 C   0  0  0  0  0
    9.6072   -4.4938    0.7249 C   0  0  0  0  0
    9.3742   -5.8776    0.7557 C   0  0  0  0  0
    8.0581   -6.3429    0.6464 C   0  0  0  0  0
    7.0007   -5.4405    0.4707 C   0  0  0  0  0
   10.4757   -6.7768    0.9267 N   0  0  0  0  0
   11.6579   -6.4294    1.5684 C   0  0  0  0  0
   12.4575   -7.5376    1.7034 C   0  0  0  0  0
   11.7723   -8.6038    1.0997 C   0  0  0  0  0
   10.5853   -8.1186    0.5621 C   0  0  0  0  0
    9.6981   -8.9017   -0.2631 C   0  0  0  0  0
    9.4183  -10.0774   -0.0667 O   0  0  0  0  0
    9.3062   -8.1820   -1.3499 O   0  0  0  0  0
    8.5043   -8.9096   -2.2833 C   0  0  0  0  0
    4.8445   -3.1595   -3.7534 N   0  0  0  0  0
    3.9981   -3.9037   -4.5584 C   0  0  0  0  0
    2.7747   -3.8028   -4.5916 O   0  0  0  0  0
    4.7167   -4.8820   -5.4544 C   0  0  0  0  0
    5.1319   -6.0726   -4.7211 C   0  0  0  0  0
    5.5103   -7.0191   -4.1588 N   0  0  0  0  0
    3.7129   -1.3248   -5.5100 H   0  0  0  0  0
    2.8430    0.1168   -5.0317 H   0  0  0  0  0
    2.0490   -1.4544   -4.8584 H   0  0  0  0  0
    3.4256    0.6144   -0.4197 H   0  0  0  0  0
    2.4780    0.7108   -2.7066 H   0  0  0  0  0
    6.7827   -2.7073   -1.7203 H   0  0  0  0  0
    5.1964   -3.4471    0.6659 H   0  0  0  0  0
    6.3715   -2.1204    0.6313 H   0  0  0  0  0
    8.7612   -2.5299    0.5147 H   0  0  0  0  0
   10.6099   -4.0800    0.7871 H   0  0  0  0  0
    7.8095   -7.3973    0.7224 H   0  0  0  0  0
    5.9865   -5.8236    0.3669 H   0  0  0  0  0
   11.8179   -5.4304    1.9481 H   0  0  0  0  0
   13.4244   -7.5678    2.1891 H   0  0  0  0  0
   12.1235   -9.6245    1.0002 H   0  0  0  0  0
    8.4869   -8.3494   -3.2220 H   0  0  0  0  0
    7.4815   -8.9962   -1.9054 H   0  0  0  0  0
    8.9246   -9.8999   -2.4887 H   0  0  0  0  0
    5.5905   -3.6939   -3.3086 H   0  0  0  0  0
    5.5773   -4.3774   -5.9076 H   0  0  0  0  0
    4.0427   -5.1470   -6.2766 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL360500

>  <PubChem CID>
44391977

>  <Formula>
C22H21N5O3

>  <Molecular Weight>
403.442000

>  <IUPAC Name>
methyl 1-[4-[[[3-[(2-cyanoacetyl)amino]-4-methylpyridin-2-yl]amino]methyl]phenyl]pyrrole-2-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)N3C=CC=C3C(=O)OC)NC(=O)CC#N

>  <Isomeric SMILES>
CC1=C(C(=NC=C1)NCC2=CC=C(C=C2)N3C=CC=C3C(=O)OC)NC(=O)CC#N

>  <InChI Std. ID>
InChI=1S/C22H21N5O3/c1-15-10-12-24-21(20(15)26-19(28)9-11-23)25-14-16-5-7-17(8-6-16)27-13-3-4-18(27)22(29)30-2/h3-8,10,12-13H,9,14H2,1-2H3,(H,24,25)(H,26,28)

>  <InChI Key>
CMXQYCQYBLATBT-UHFFFAOYSA-N

