167747015
  -OEChem-06142410242D

 49 52  0     1  0  0  0  0  0999 V2000
    6.0010   -0.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   -0.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    2.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    2.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7743    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6040   -1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    3.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009    4.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8466    5.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    5.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    4.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  3  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167747015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAEAAAAWLAAAAsAAAAAAAAAFgB4AAAHgAYAAAADQjBnwQvkJdrEADqGxd3dAiQhAuggKAVOSE4RBiAKJIA2cGEhAhgngKISAMciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(5-ethyl-1<I>H</I>-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[7-(5-ethyl-1H-1,2,4-triazol-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N8O/c1-3-5-7-18(24-25-18)8-6-15(27)26-10-12-9-19-22-16(12)13(11-26)17-20-14(4-2)21-23-17/h1,9,13H,4-8,10-11H2,2H3,(H,19,22)(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DOSCEZUSVHENII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
366.19165736

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC(=NN1)C2CN(CC3=C2NN=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC(=NN1)C2CN(CC3=C2NN=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.19165736

> <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>
11  20  3
15  17  8
17  21  8
5  15  8
5  6  8
6  21  8
7  20  8
7  23  8
8  20  8
8  9  8
9  23  8

$$$$
