166409404
  -OEChem-06142410242D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    0.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    1.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -2.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612   -2.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -1.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    0.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    1.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    2.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025    3.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669    2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    5.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166409404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEABYAWAAAAAkAAAAAAAAAFgBgAAAHgAYAAAADQjhngYBgJNjBADqGwVwUAiQBAAgAAAQOSE4TBgAJhIA8NmGlABm3gGIaAOc2GOOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)-1-azetidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N5O2/c1-2-3-6-17(20-21-17)7-4-15(23)22-9-12(10-22)16-13-11-24-8-5-14(13)18-19-16/h1,12H,3-11H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SEMZKIKVEBHLRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
327.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C2)C3=NNC4=C3COCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C2)C3=NNC4=C3COCC4

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  14  8
14  17  8
4  11  8
4  5  8
5  17  8

$$$$
