146152930
  -OEChem-06142410222D

 56 58  0     0  0  0  0  0  0999 V2000
   11.1972   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 22  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 29  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 55  1  0  0  0  0
 29 30  3  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHwAYAAAADAjBmBQzwIPAAADKGiVSUAiCAAAhAgAIiIEIZIgIYDLA0ZGUIAhglgDIyAcciECOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methylpiperazino)-5-(trifluoromethyl)benzyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26F3N5O/c1-3-4-8-20(26-27-20)9-7-19(30)25-15-16-14-17(21(22,23)24)5-6-18(16)29-12-10-28(2)11-13-29/h1,5-6,14H,4,7-13,15H2,2H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
UAKVZCBTXDRHBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
421.20894496

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)CNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)CNC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
60.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.20894496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
17  23  8
19  25  8
23  27  8
25  26  8
26  27  8

$$$$
