146153058
  -OEChem-06142410232D

 43 45  0     0  0  0  0  0  0999 V2000
    5.2791    2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9550    3.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    3.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450    2.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2408    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018    3.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    2.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2950    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    1.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  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 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  3  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAzBmwYzFobrFADqGiNyNAiSiAuiIKAdqKCuDJiMbqKE+TuUMChm3hOIqAeQwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methoxyphenyl)-1<I>H</I>-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N6O2/c1-3-4-9-17(22-23-17)10-11-18-16(24)15-19-14(20-21-15)12-7-5-6-8-13(12)25-2/h1,5-8H,4,9-11H2,2H3,(H,18,24)(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
SZFCEIMNOKDNTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
338.14912384

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=NNC(=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=NNC(=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.14912384

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  16  8
6  8  8
7  16  8
7  17  8
8  17  8

$$$$
