146153061
  -OEChem-06142410232D

 46 48  0     1  0  0  0  0  0999 V2000
    4.3634   -6.6023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -1.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -2.0145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8634   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -5.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -5.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 17  2  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 27  3  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAQAAAAAwAAAAAAAAAAABAAAAHwAYAAAACCjBkAwxwILAAADqGSVyUAiSBAAhAgAYiIG4ZIgIYDLA0bGUIAhgngDIyAccAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N5-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N5-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
5-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N5-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-fluorophenyl)-2-pyrazoline-3,5-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19FN6O2/c1-2-3-8-18(23-24-18)9-10-21-17(27)14-11-15(16(20)26)25(22-14)13-6-4-12(19)5-7-13/h1,4-7,15H,3,8-11H2,(H2,20,26)(H,21,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XSQZNOAEQNKJEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
370.15535203

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19FN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.15535203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  20  3
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$
