
 ChemDiv2_004729

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2258   -0.6201    0.9700 C   0  0  0  0  0
    2.6351   -0.4656    0.7925 O   0  0  0  0  0
    3.0010    0.7398    0.2714 C   0  0  0  0  0
    2.2197    1.6237   -0.0603 O   0  0  0  0  0
    4.5117    0.7930    0.1198 C   0  0  0  0  0
    5.0482    2.1679   -0.1412 C   0  0  0  0  0
    6.3224    2.6951   -0.0318 C   0  0  0  0  0
    7.6610    2.1807    0.4026 C   0  0  0  0  0
    8.7485    3.0190   -0.2717 C   0  0  0  0  0
    8.4981    4.2682   -0.7636 C   0  0  0  0  0
    7.2186    4.8385   -0.7348 O   0  0  0  0  0
    6.1933    3.9954   -0.5286 C   0  0  0  0  0
    4.9600    4.3340   -0.8712 N   0  0  0  0  0
    4.2694    3.2050   -0.6192 N   0  0  0  0  0
    9.4217    5.0901   -1.3761 N   0  0  0  0  0
    9.9912    2.4330   -0.5703 C   0  0  0  0  0
   11.0085    1.9532   -0.8148 N   0  0  0  0  0
    7.7780    2.1339    1.9660 C   0  0  0  0  0
    7.6377    3.4946    2.6980 C   0  0  0  0  0
    8.9489    4.2652    2.8443 C   0  0  0  0  0
   10.0437    3.4264    3.5000 C   0  0  0  0  0
   10.0278    1.9841    3.0913 C   0  0  0  0  0
    9.0298    1.4067    2.4058 C   0  0  0  0  0
    1.0449   -1.6106    1.3960 H   0  0  0  0  0
    0.7082   -0.5561    0.0077 H   0  0  0  0  0
    0.8438    0.1324    1.6671 H   0  0  0  0  0
    4.7857    0.1400   -0.7168 H   0  0  0  0  0
    4.9659    0.4039    1.0375 H   0  0  0  0  0
    7.7397    1.1517    0.0195 H   0  0  0  0  0
    3.2653    3.1942   -0.7972 H   0  0  0  0  0
   10.2197    4.6270   -1.8039 H   0  0  0  0  0
    8.9741    5.7678   -1.9904 H   0  0  0  0  0
    6.9333    1.5238    2.3196 H   0  0  0  0  0
    6.8847    4.1326    2.2255 H   0  0  0  0  0
    7.2565    3.2967    3.7100 H   0  0  0  0  0
    8.7794    5.1703    3.4401 H   0  0  0  0  0
    9.2976    4.6160    1.8694 H   0  0  0  0  0
    9.9378    3.4756    4.5901 H   0  0  0  0  0
   11.0192    3.8629    3.2558 H   0  0  0  0  0
   10.8893    1.3868    3.3824 H   0  0  0  0  0
    9.1087    0.3506    2.1543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  3  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
ChemDiv2_004729

>  <PubChem CID>
3242657

>  <Formula>
C16H18N4O3

>  <Molecular Weight>
314.345000

>  <IUPAC Name>
methyl 2-(6-amino-5-cyano-4-cyclohex-2-en-1-yl-2,4-dihydropyrano[2,3-c]pyrazol-3-yl)acetate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)CC1=C2C(C(=C(OC2=NN1)N)C#N)C3CCCC=C3

>  <Isomeric SMILES>
COC(=O)CC1=C2C(C(=C(OC2=NN1)N)C#N)C3CCCC=C3

>  <InChI Std. ID>
InChI=1S/C16H18N4O3/c1-22-12(21)7-11-14-13(9-5-3-2-4-6-9)10(8-17)15(18)23-16(14)20-19-11/h3,5,9,13H,2,4,6-7,18H2,1H3,(H,19,20)

>  <InChI Key>
AWRPSJDSMLJPIV-UHFFFAOYSA-N

