
 CHEMBL204802

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.8736   -0.2238   -0.3441 C   0  0  0  0  0
    2.3642   -0.1581   -0.3226 C   0  0  0  0  0
    3.2287   -1.2465   -0.4124 C   0  0  0  0  0
    2.9476   -2.6734   -0.4786 C   0  0  0  0  0
    1.8328   -3.1247   -0.7184 O   0  0  0  0  0
    4.0556   -3.4992   -0.2258 N   0  0  0  0  0
    5.3128   -2.9252    0.2644 C   0  0  0  0  0
    5.6632   -1.6159   -0.4335 C   0  0  0  0  0
    4.5054   -0.7444   -0.3913 N   0  0  0  0  0
    4.4989    0.6057   -0.2473 C   0  0  0  0  0
    3.1800    1.0164   -0.1279 C   0  0  0  0  0
    2.7990    2.3867    0.2093 C   0  0  0  0  0
    3.5653    3.3381    0.1128 O   0  0  0  0  0
    1.5628    2.4429    0.7788 O   0  0  0  0  0
    1.2175    3.6372    1.5123 C   0  0  0  0  0
   -0.1575    4.0663    1.0014 C   0  0  0  0  0
    1.2807    3.3274    3.0449 C   0  0  0  0  0
    0.3157    2.1926    3.4410 C   0  0  0  0  0
    2.7091    2.8823    3.4307 C   0  0  0  0  0
    0.9399    4.5829    3.8676 C   0  0  0  0  0
    3.8109   -4.9157   -0.0081 C   0  0  0  0  0
    3.5163   -5.1548    1.4453 C   0  0  0  0  0
    2.2806   -5.2783    1.9495 C   0  0  0  0  0
    0.4328    0.7292   -0.6503 H   0  0  0  0  0
    0.4901   -0.4855    0.6468 H   0  0  0  0  0
    0.5219   -0.9700   -1.0631 H   0  0  0  0  0
    6.1198   -3.6489    0.1083 H   0  0  0  0  0
    5.2001   -2.7595    1.3432 H   0  0  0  0  0
    5.8994   -1.7747   -1.4913 H   0  0  0  0  0
    6.5039   -1.1169    0.0582 H   0  0  0  0  0
    5.4153    1.1787   -0.1744 H   0  0  0  0  0
    1.9155    4.4533    1.2870 H   0  0  0  0  0
   -0.9034    3.2763    1.1343 H   0  0  0  0  0
   -0.1097    4.2581   -0.0767 H   0  0  0  0  0
   -0.5119    4.9781    1.4886 H   0  0  0  0  0
   -0.7297    2.4775    3.2850 H   0  0  0  0  0
    0.4249    1.9374    4.5016 H   0  0  0  0  0
    0.5071    1.2809    2.8647 H   0  0  0  0  0
    3.4514    3.6270    3.1227 H   0  0  0  0  0
    2.9757    1.9256    2.9694 H   0  0  0  0  0
    2.8040    2.7497    4.5147 H   0  0  0  0  0
    1.5934    5.4197    3.5973 H   0  0  0  0  0
    1.0671    4.3970    4.9406 H   0  0  0  0  0
   -0.0970    4.8992    3.7182 H   0  0  0  0  0
    4.6973   -5.4822   -0.3131 H   0  0  0  0  0
    2.9800   -5.2547   -0.6370 H   0  0  0  0  0
    4.3676   -5.2452    2.1142 H   0  0  0  0  0
    1.4016   -5.1824    1.3162 H   0  0  0  0  0
    2.1190   -5.4505    3.0085 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 11  1  0  0  0
  2  3  2  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204802

>  <PubChem CID>
44408468

>  <Formula>
C18H26N2O3

>  <Molecular Weight>
318.417000

>  <IUPAC Name>
3,3-dimethylbutan-2-yl 8-methyl-1-oxo-2-prop-2-enyl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C(=O)N(CCN2C=C1C(=O)OC(C)C(C)(C)C)CC=C

>  <Isomeric SMILES>
CC1=C2C(=O)N(CCN2C=C1C(=O)OC(C)C(C)(C)C)CC=C

>  <InChI Std. ID>
InChI=1S/C18H26N2O3/c1-7-8-19-9-10-20-11-14(12(2)15(20)16(19)21)17(22)23-13(3)18(4,5)6/h7,11,13H,1,8-10H2,2-6H3

>  <InChI Key>
DJWWZIMSVRVAGX-UHFFFAOYSA-N

