166409257
  -OEChem-06142410242D

 47 49  0     1  0  0  0  0  0999 V2000
    8.5991   -1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    2.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1459    2.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9768    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6459    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -3.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1057    0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070    3.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625    2.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 27  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 25  3  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166409257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADCjBmgQ9sJLjAADqGjN3cAiSBAKhggAduaG4ZJiIYLLA3XGUpAhwnwLIiAcciICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-oxo-1-phenyl-2-(1<I>H</I>-pyrazol-5-ylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-oxidanylidene-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-keto-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N6O2/c1-2-3-11-19(24-25-19)12-9-16(26)22-17(14-7-5-4-6-8-14)18(27)21-15-10-13-20-23-15/h1,4-8,10,13,17H,3,9,11-12H2,(H,22,26)(H2,20,21,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YBPMLTLNTFAYIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
364.16477390

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2=CC=CC=C2)C(=O)NC3=CC=NN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2=CC=CC=C2)C(=O)NC3=CC=NN3

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.16477390

> <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>
15  18  3
16  19  8
16  20  8
19  21  8
20  22  8
21  24  8
22  24  8
23  26  8
26  27  8
7  23  8
7  8  8
8  27  8

$$$$
