146152651
  -OEChem-06142410212D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000   -4.1023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    3.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    3.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791    3.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    3.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    6.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHwAcAAAADAzBngwxhJLQAADrG6VyUgiCAAAmIgAomKG+bNoIZjqA1ZOUMYhm1hmIyce/yKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2,5-difluorophenyl)isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(2,5-difluorophenyl)-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2,5-difluorophenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2,5-difluorophenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,5-bis(fluoranyl)phenyl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2,5-difluorophenyl)isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14F2N4O2/c1-2-3-6-17(22-23-17)7-8-20-16(24)14-10-15(25-21-14)12-9-11(18)4-5-13(12)19/h1,4-5,9-10H,3,6-8H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
USAHAJRHVNJJOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
344.10848203

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NOC(=C2)C3=C(C=CC(=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NOC(=C2)C3=C(C=CC(=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10848203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
17  18  8
19  21  8
19  22  8
21  24  8
22  23  8
23  25  8
24  25  8
3  18  8
3  8  8
8  16  8

$$$$
