146152880
  -OEChem-06142410212D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3457    1.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    0.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    3.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    3.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056    2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477    1.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    0.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796    3.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -0.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    0.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503    5.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -5.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -5.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  3  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADQjBngQ/wJLIAADqGzV3VAiSBCAxggAYmKE4ZJgIIPLA0dGEpAhgngDIyAcciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-isopropyl-1-phenyl-pyrazol-4-yl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(1-phenyl-3-propan-2-yl-4-pyrazolyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-isopropyl-1-phenyl-pyrazol-4-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O/c1-4-5-12-21(24-25-21)13-11-19(27)22-14-17-15-26(23-20(17)16(2)3)18-9-7-6-8-10-18/h1,6-10,15-16H,5,11-14H2,2-3H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IWHHQMKRGWBQIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
363.20591044

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
363.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NN(C=C1CNC(=O)CCC2(N=N2)CCC#C)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NN(C=C1CNC(=O)CCC2(N=N2)CCC#C)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.20591044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  14  8
13  17  8
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
5  17  8
5  6  8
6  14  8

$$$$
