146152972
  -OEChem-06142410232D

 54 56  0     1  0  0  0  0  0999 V2000
    7.7331   -2.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666    1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1732    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8557    2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   -0.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9806    1.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705    2.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4624    3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7279    3.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6708    3.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479    3.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  3  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAYAAAACCjBlgQzgJPMEADqGSVyVAiCgCAnAiAI2KG4ZNgIYPLAlbGUAQhglgDIyYcciQCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-isopropyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-methyl-<I>N</I>-propan-2-yl-3,4-dihydro-1<I>H</I>-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-1-methyl-N-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-isopropyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O2/c1-5-6-10-20(22-23-20)11-9-18(26)24-12-13-25-16(15(24)4)7-8-17(25)19(27)21-14(2)3/h1,7-8,14-15H,6,9-13H2,2-4H3,(H,21,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JZKWAWSVXKSMBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
369.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=CC=C(N2CCN1C(=O)CCC3(N=N3)CCC#C)C(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=CC=C(N2CCN1C(=O)CCC3(N=N3)CCC#C)C(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
79.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
17  20  8
19  20  8
4  10  8
4  17  8
8  18  3

$$$$
