
 CHEMBL22023

 60 61  0  0  0  0  0  0  0  0999 V2000
    2.1268    0.5120    3.4678 C   0  0  0  0  0
    2.7395   -0.1442    2.2262 C   0  0  0  0  0
    3.7037   -1.2797    2.5854 C   0  0  0  0  0
    1.5970   -0.7467    1.3839 C   0  0  0  0  0
    3.3529    0.8731    1.3719 N   0  0  0  0  0
    4.4298    1.5501    1.5785 C   0  0  0  0  0
    5.2537    1.4708    2.6667 N   0  0  0  0  0
    5.8936    2.6704    3.1525 C   0  0  0  0  0
    6.4345    3.5948    3.5950 N   0  0  0  0  0
    4.7154    2.4721    0.6053 N   0  0  0  0  0
    5.9545    2.7610   -0.0095 C   0  0  0  0  0
    6.0353    3.9149   -0.8052 C   0  0  0  0  0
    7.2312    4.2864   -1.4208 C   0  0  0  0  0
    8.3697    3.5025   -1.2524 C   0  0  0  0  0
    8.3150    2.3527   -0.4546 C   0  0  0  0  0
    7.1111    1.9939    0.1683 C   0  0  0  0  0
    9.5544    1.5440   -0.2375 C   0  0  0  0  0
    9.6399    0.2445   -0.2642 N   0  0  0  0  0
    8.4399   -0.3969   -0.5910 O   0  0  0  0  0
    8.5495   -1.7745   -0.2224 C   0  0  0  0  0
    8.2653   -1.9331    1.2706 C   0  0  0  0  0
    8.4489   -3.3755    1.7340 C   0  0  0  0  0
    8.1596   -3.5199    3.2232 C   0  0  0  0  0
    8.3692   -4.9391    3.6649 C   0  0  0  0  0
    7.5410   -5.8333    3.6298 O   0  0  0  0  0
    9.6247   -5.1738    4.0881 O   0  0  0  0  0
   10.8197    2.2739    0.0468 C   0  0  0  0  0
   11.9996    1.8548   -0.5566 C   0  0  0  0  0
   13.1998    2.4546   -0.3615 N   0  0  0  0  0
   13.2206    3.4999    0.4941 C   0  0  0  0  0
   12.0995    3.9784    1.1569 C   0  0  0  0  0
   10.8749    3.3543    0.9281 C   0  0  0  0  0
    1.4160    1.2978    3.1851 H   0  0  0  0  0
    2.8827    0.9800    4.1047 H   0  0  0  0  0
    1.5896   -0.2219    4.0786 H   0  0  0  0  0
    3.1567   -2.1539    2.9581 H   0  0  0  0  0
    4.4074   -1.0057    3.3752 H   0  0  0  0  0
    4.2879   -1.5957    1.7142 H   0  0  0  0  0
    0.8914    0.0270    1.0591 H   0  0  0  0  0
    1.0345   -1.4978    1.9500 H   0  0  0  0  0
    1.9877   -1.2287    0.4798 H   0  0  0  0  0
    4.9004    0.8960    3.4116 H   0  0  0  0  0
    3.9649    2.5061   -0.0804 H   0  0  0  0  0
    5.1599    4.5487   -0.9348 H   0  0  0  0  0
    7.2738    5.1894   -2.0249 H   0  0  0  0  0
    9.2918    3.7993   -1.7464 H   0  0  0  0  0
    7.0849    1.1000    0.7832 H   0  0  0  0  0
    9.5406   -2.1606   -0.4904 H   0  0  0  0  0
    7.8089   -2.3306   -0.8065 H   0  0  0  0  0
    7.2439   -1.5914    1.4808 H   0  0  0  0  0
    8.9245   -1.2722    1.8470 H   0  0  0  0  0
    9.4756   -3.7019    1.5254 H   0  0  0  0  0
    7.7876   -4.0383    1.1625 H   0  0  0  0  0
    7.1247   -3.2424    3.4540 H   0  0  0  0  0
    8.8002   -2.8609    3.8208 H   0  0  0  0  0
    9.6297   -6.1271    4.3158 H   0  0  0  0  0
   12.0142    1.0098   -1.2402 H   0  0  0  0  0
   14.1960    3.9551    0.6428 H   0  0  0  0  0
   12.1802    4.8144    1.8431 H   0  0  0  0  0
    9.9874    3.7007    1.4507 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  3  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 47  1  0  0  0
 17 27  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22023

>  <PubChem CID>
44457587

>  <Formula>
C23H28N6O3

>  <Molecular Weight>
436.516000

>  <IUPAC Name>
5-[(E)-[[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=NOCCCCC(=O)O)C2=CN=CC=C2

>  <Isomeric SMILES>
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=N\OCCCCC(=O)O)/C2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C23H28N6O3/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)21(18-9-7-12-25-15-18)29-32-13-5-4-11-20(30)31/h6-10,12,14-15H,4-5,11,13H2,1-3H3,(H,30,31)(H2,26,27,28)/b29-21+

>  <InChI Key>
AKUSUAZJHUIURR-XHLNEMQHSA-N

