154884286
  -OEChem-06142410242D

 52 54  0     1  0  0  0  0  0999 V2000
    8.7905    0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   -2.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.8467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4118   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1020    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
   12.3473   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3258   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    1.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -0.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    0.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -0.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001   -1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8425   -1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9325   -2.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  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 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  3  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAYAAAADQjBlwQzsJ7IEADqGSdydAiShCshAqAdmKE4ZJiIKLLA2ZGEgAhgngLIyCcciACIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N7O/c1-5-6-10-19(24-25-19)11-9-17(27)20-12-15(13(2)3)18-22-21-16-8-7-14(4)23-26(16)18/h1,7-8,13,15H,6,9-12H2,2-4H3,(H,20,27)

> <PUBCHEM_IUPAC_INCHIKEY>
APXKEDYUSMWBJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
367.21205845

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN2C(=NN=C2C(CNC(=O)CCC3(N=N3)CCC#C)C(C)C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN2C(=NN=C2C(CNC(=O)CCC3(N=N3)CCC#C)C(C)C)C=C1

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.21205845

> <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  14  3
21  22  8
22  25  8
24  25  8
5  16  8
5  21  8
5  8  8
6  16  8
6  7  8
7  21  8
8  24  8

$$$$
