146152934
  -OEChem-06142410222D

 50 52  0     1  0  0  0  0  0999 V2000
    5.1294    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    5.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    4.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    4.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.0825    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1349    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    5.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    3.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    5.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    5.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    3.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    2.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    4.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -0.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -2.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    7.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7 28  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 26  3  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADCjBngQ/wJLIAAD6HzV3VAiyBCAhggAYmKE4ZJgIoPLA0dGEpAhgngDIyA8ciACOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[1-(4-cyanophenyl)-5-methyl-pyrazol-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[1-(4-cyanophenyl)-5-methyl-4-pyrazolyl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[1-(4-cyanophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[1-(4-cyanophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-[1-(4-cyanophenyl)-5-methyl-pyrazol-4-yl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[1-(4-cyanophenyl)-5-methyl-pyrazol-4-yl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N6O/c1-4-5-11-21(25-26-21)12-10-20(28)24-15(2)19-14-23-27(16(19)3)18-8-6-17(13-22)7-9-18/h1,6-9,14-15H,5,10-12H2,2-3H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GQDQUTIVFPHCCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
374.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=NN1C2=CC=C(C=C2)C#N)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=NN1C2=CC=C(C=C2)C#N)C(C)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.18550935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  17  3
15  16  8
15  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  27  8
25  27  8
5  16  8
5  6  8
6  18  8

$$$$
