146149754
  -OEChem-06142410192D

 42 44  0     0  0  0  0  0  0999 V2000
    7.8802    0.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -2.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333    1.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424   -1.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424   -1.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    2.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -1.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -1.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    0.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    0.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410    1.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068   -2.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907    1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1926    1.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    0.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    3.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 37  1  0  0  0  0
  9 23  2  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 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz4AAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHgAYAAAACAjBlgQ/gJLKAADqGTV3VAiSBAQhkgAY+KE4dJgIYLLA0MGUpAhgngDIyAcciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-2H-triazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[5-(2-methyl-3-pyrazolyl)-2H-triazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[5-(2-methylpyrazol-3-yl)-2<I>H</I>-triazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-2H-triazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-2H-1,2,3-triazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-2H-triazol-4-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N8O/c1-3-4-7-15(20-21-15)8-5-13(24)16-10-11-14(19-22-18-11)12-6-9-17-23(12)2/h1,6,9H,4-5,7-8,10H2,2H3,(H,16,24)(H,18,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YTSCPXLOZBVECC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
326.16035723

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
326.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CC=N1)C2=NNN=C2CNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=CC=N1)C2=NNN=C2CNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.16035723

> <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>
17  19  8
20  21  8
21  23  8
5  20  8
5  9  8
6  17  8
6  8  8
7  19  8
7  8  8
9  23  8

$$$$
