
 CID 44327951

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7218    1.9405   -0.2577 C   0  0  0  0  0
    2.1183    2.2342    0.2709 C   0  0  0  0  0
    3.1445    1.2583   -0.3078 C   0  0  0  0  0
    4.5665    1.4517    0.2541 C   0  0  0  0  0
    5.3770    0.2317   -0.1483 C   0  0  0  0  0
    5.2875   -0.8491    0.4300 O   0  0  0  0  0
    6.1488    0.4234   -1.3254 C   0  0  0  0  0
    6.3702    1.6314   -1.9153 C   0  0  0  0  0
    7.1190    1.5035   -3.0461 N   0  0  0  0  0
    7.3299    0.2025   -3.1761 C   0  0  0  0  0
    6.7786   -0.4891   -2.1159 N   0  0  0  0  0
    8.0224   -0.5097   -4.2961 C   0  0  0  0  0
    7.0479   -0.8941   -5.3185 N   0  0  0  0  0
    6.1140   -1.8904   -5.0391 C   0  0  0  0  0
    6.0493   -2.4760   -3.9569 O   0  0  0  0  0
    5.2098   -2.2801   -6.1838 C   0  0  0  0  0
    4.9614   -1.1146   -7.1127 C   0  0  0  0  0
    6.2817   -0.5011   -7.4391 C   0  0  0  0  0
    7.2416   -0.3670   -6.5829 N   0  0  0  0  0
    6.4966    0.1080   -9.0208 Cl  0  0  0  0  0
    5.8996    2.8163   -1.3937 N   0  0  0  0  0
    5.1549    2.7925   -0.2176 C   0  0  0  0  0
    4.8799    3.8230    0.4056 O   0  0  0  0  0
    6.3069    4.0817   -1.9794 C   0  0  0  0  0
    0.0018    2.6532    0.1561 H   0  0  0  0  0
    0.4003    0.9318    0.0205 H   0  0  0  0  0
    0.6912    2.0218   -1.3492 H   0  0  0  0  0
    2.1125    2.1666    1.3646 H   0  0  0  0  0
    2.3789    3.2640    0.0059 H   0  0  0  0  0
    3.1574    1.3578   -1.4014 H   0  0  0  0  0
    2.8079    0.2342   -0.0976 H   0  0  0  0  0
    4.5551    1.4714    1.3513 H   0  0  0  0  0
    6.7410   -1.4995   -2.0227 H   0  0  0  0  0
    8.5220   -1.4142   -3.9310 H   0  0  0  0  0
    8.7796    0.1450   -4.7418 H   0  0  0  0  0
    4.2557   -2.6299   -5.7746 H   0  0  0  0  0
    5.6847   -3.1121   -6.7153 H   0  0  0  0  0
    4.3490   -0.3480   -6.6239 H   0  0  0  0  0
    4.4416   -1.4446   -8.0171 H   0  0  0  0  0
    5.7541    4.9200   -1.5463 H   0  0  0  0  0
    6.1163    4.0622   -3.0572 H   0  0  0  0  0
    7.3754    4.2308   -1.7956 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CID 44327951

>  <PubChem CID>
44327951

>  <Formula>
C15H18ClN5O3

>  <Molecular Weight>
351.791000

>  <IUPAC Name>
2-[(3-chloro-6-oxo-4,5-dihydropyridazin-1-yl)methyl]-4-methyl-6-propyl-1H-imidazo[4,5-b]pyridine-5,7-dione

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)C2=C(N=C(N2)CN3C(=O)CCC(=N3)Cl)N(C1=O)C

>  <Isomeric SMILES>
CCCC1C(=O)C2=C(N=C(N2)CN3C(=O)CCC(=N3)Cl)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C15H18ClN5O3/c1-3-4-8-13(23)12-14(20(2)15(8)24)18-10(17-12)7-21-11(22)6-5-9(16)19-21/h8H,3-7H2,1-2H3,(H,17,18)

>  <InChI Key>
AGFQHLWEUXNUPD-UHFFFAOYSA-N

