146149744
  -OEChem-06142410192D

 46 49  0     1  0  0  0  0  0999 V2000
    6.7046   -0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    1.7415    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8857    1.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609    2.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0072    3.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5908    2.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.4051    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3802    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609    3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0072    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    0.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8593    2.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    0.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783    0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    2.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    1.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -2.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -1.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    3.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    4.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1998    1.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  3  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAEAAAAWLAAAAsAAAAAAAAAFgB4AAAHgAYAAAACCjBkwQ1sJ/IEADqGCNzdAiShCsxgqAd2KE4ZJiIaJJAyIEUgAhAHgLAQCEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-pyrrolidinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N8O/c1-2-3-8-17(22-23-17)9-6-16(26)19-13-7-10-24(11-13)15-5-4-14-20-18-12-25(14)21-15/h1,4-5,12-13H,3,6-11H2,(H,19,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YZDMPTYAXPPQAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
352.17600729

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCN(C2)C3=NN4C=NN=C4C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCN(C2)C3=NN4C=NN=C4C=C3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.17600729

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
19  21  8
21  22  8
22  23  8
10  3  3
6  19  8
6  7  8
7  23  8
7  25  8
8  23  8
8  9  8
9  25  8

$$$$
