167929740
  -OEChem-06142410252D

 42 44  0     0  0  0  0  0  0999 V2000
    3.3660    6.4930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.7610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  3  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167929740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAECAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAADAjBmBQxAILAAADKGiFSEAiCAAAgAAAIiIEIBIgIIDKAkRGEIAhglgCIiAcciMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide

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

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

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16F3N5O/c1-2-3-9-15(22-23-15)10-8-14(26)21-11-12-4-6-13(7-5-12)16(24-25-16)17(18,19)20/h1,4-7H,3,8-11H2,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RSRQJMWPPIUHSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
363.13069464

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
363.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC=C(C=C2)C3(N=N3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CC=C(C=C2)C3(N=N3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.13069464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  21  8
16  22  8
19  23  8
19  24  8
21  23  8
22  24  8

$$$$
