146149760
  -OEChem-06142410192D

 47 49  0     0  0  0  0  0  0999 V2000
    9.2208    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    2.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8189    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5509    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4170   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3514    1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    1.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8970    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0743    0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4728    0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -2.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9539   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -3.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 26  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAQAAAAAsAAAAAAAAAAABgAAAHgAYAAAACAjhkgY/8JLIFADqGTd3dAyShCkxEiAf2CE4dJiIYPLAmZGUIAhsnQLIyCc+iACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-[3-(methoxymethyl)-5-oxo-4H-pyrazol-1-yl]-3-pyridyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[6-[3-(methoxymethyl)-5-oxo-4H-pyrazol-1-yl]-3-pyridinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[6-[3-(methoxymethyl)-5-oxo-4<I>H</I>-pyrazol-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-[3-(methoxymethyl)-5-oxo-4H-pyrazol-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[6-[3-(methoxymethyl)-5-oxidanylidene-4H-pyrazol-1-yl]pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-[5-keto-3-(methoxymethyl)-2-pyrazolin-1-yl]-3-pyridyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N6O3/c1-3-4-8-18(22-23-18)9-7-16(25)20-13-5-6-15(19-11-13)24-17(26)10-14(21-24)12-27-2/h1,5-6,11H,4,7-10,12H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IRRQCVCXDXIUMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
368.15968852

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=NN(C(=O)C1)C2=NC=C(C=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=NN(C(=O)C1)C2=NC=C(C=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.15968852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
17  22  8
17  24  8
20  23  8
22  23  8
9  20  8
9  24  8

$$$$
