
 CHEMBL203461

 67 69  0  0  0  0  0  0  0  0999 V2000
    0.6120   -0.3413   -0.8463 C   0  0  0  0  0
    2.0805   -0.1233   -0.6903 C   0  0  0  0  0
    3.0285   -1.1378   -0.5844 C   0  0  0  0  0
    2.8559   -2.5807   -0.5473 C   0  0  0  0  0
    1.7783   -3.1347   -0.7507 O   0  0  0  0  0
    4.0174   -3.3070   -0.2420 N   0  0  0  0  0
    5.2093   -2.6236    0.2651 C   0  0  0  0  0
    5.4808   -1.3034   -0.4480 C   0  0  0  0  0
    4.2554   -0.5311   -0.5095 N   0  0  0  0  0
    4.1304    0.8233   -0.4953 C   0  0  0  0  0
    2.7800    1.1355   -0.5855 C   0  0  0  0  0
    2.2159    2.4885   -0.5572 C   0  0  0  0  0
    1.0224    2.7270   -0.6709 O   0  0  0  0  0
    3.1705    3.4484   -0.3635 O   0  0  0  0  0
    2.7073    4.8078   -0.1919 C   0  0  0  0  0
    3.4454    5.3433    1.0374 C   0  0  0  0  0
    2.9362    5.6294   -1.5001 C   0  0  0  0  0
    2.5016    7.0943   -1.3045 C   0  0  0  0  0
    4.4114    5.5988   -1.9415 C   0  0  0  0  0
    2.0876    5.0369   -2.6453 C   0  0  0  0  0
    3.8837   -4.7390    0.0064 C   0  0  0  0  0
    3.7633   -5.5318   -1.2926 C   0  0  0  0  0
    3.5107   -7.0093   -1.0007 C   0  0  0  0  0
    3.2776   -7.7785   -2.2278 N   0  0  0  0  0
    1.9334   -7.6844   -2.7700 C   0  0  0  0  0
    4.3976   -8.3599   -2.8380 C   0  0  0  0  0
    5.5199   -8.1664   -2.3545 O   0  0  0  0  0
    4.3481   -9.2578   -4.0465 C   0  0  0  0  0
    3.2405   -9.5430   -4.8418 C   0  0  0  0  0
    3.3834  -10.4215   -5.9093 C   0  0  0  0  0
    4.5377  -11.0288   -6.2418 N   0  0  0  0  0
    5.6049  -10.7447   -5.4745 C   0  0  0  0  0
    5.5589   -9.8836   -4.3913 C   0  0  0  0  0
    0.0373    0.5851   -0.8251 H   0  0  0  0  0
    0.2327   -0.9777   -0.0405 H   0  0  0  0  0
    0.4074   -0.8324   -1.8037 H   0  0  0  0  0
    6.0757   -3.2832    0.1452 H   0  0  0  0  0
    5.0494   -2.4539    1.3371 H   0  0  0  0  0
    5.7960   -1.4716   -1.4840 H   0  0  0  0  0
    6.2453   -0.7201    0.0740 H   0  0  0  0  0
    4.9955    1.4701   -0.4169 H   0  0  0  0  0
    1.6384    4.8252    0.0577 H   0  0  0  0  0
    4.5298    5.3444    0.8907 H   0  0  0  0  0
    3.2558    4.6922    1.8989 H   0  0  0  0  0
    3.1203    6.3519    1.3052 H   0  0  0  0  0
    1.4633    7.1543   -0.9597 H   0  0  0  0  0
    2.5723    7.6557   -2.2434 H   0  0  0  0  0
    3.1317    7.6127   -0.5748 H   0  0  0  0  0
    4.7735    4.5725   -2.0655 H   0  0  0  0  0
    5.0604    6.1003   -1.2167 H   0  0  0  0  0
    4.5437    6.1104   -2.9020 H   0  0  0  0  0
    2.4073    4.0226   -2.9055 H   0  0  0  0  0
    2.1707    5.6435   -3.5546 H   0  0  0  0  0
    1.0270    5.0008   -2.3719 H   0  0  0  0  0
    2.9968   -4.8967    0.6326 H   0  0  0  0  0
    4.7498   -5.0889    0.5799 H   0  0  0  0  0
    4.6776   -5.4122   -1.8866 H   0  0  0  0  0
    2.9494   -5.1331   -1.9090 H   0  0  0  0  0
    2.6393   -7.1391   -0.3472 H   0  0  0  0  0
    4.3651   -7.4274   -0.4553 H   0  0  0  0  0
    1.3013   -7.0507   -2.1397 H   0  0  0  0  0
    1.4872   -8.6812   -2.7934 H   0  0  0  0  0
    1.9746   -7.2354   -3.7655 H   0  0  0  0  0
    2.2612   -9.1238   -4.6958 H   0  0  0  0  0
    2.5363  -10.6650   -6.5459 H   0  0  0  0  0
    6.5288  -11.2418   -5.7559 H   0  0  0  0  0
    6.4672   -9.7117   -3.8200 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 41  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 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL203461

>  <PubChem CID>
44408692

>  <Formula>
C25H34N4O4

>  <Molecular Weight>
454.571000

>  <IUPAC Name>
3,3-dimethylbutan-2-yl 8-methyl-2-[3-[methyl(pyridine-4-carbonyl)amino]propyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=O)N(CCN2C=C1C(=O)OC(C)C(C)(C)C)CCCN(C)C(=O)C3=CC=NC=C3

>  <Isomeric SMILES>
CC1=C2C(=O)N(CCN2C=C1C(=O)OC(C)C(C)(C)C)CCCN(C)C(=O)C3=CC=NC=C3

>  <InChI Std. ID>
InChI=1S/C25H34N4O4/c1-17-20(24(32)33-18(2)25(3,4)5)16-29-15-14-28(23(31)21(17)29)13-7-12-27(6)22(30)19-8-10-26-11-9-19/h8-11,16,18H,7,12-15H2,1-6H3

>  <InChI Key>
CMGKKBLOFXHBLI-UHFFFAOYSA-N

