146149840
  -OEChem-06142410202D

 47 50  0     0  0  0  0  0  0999 V2000
    2.8660    4.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -3.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -3.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  2  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  3  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAYAAAADAjBnww9kJbIEADqGzd3dAiShCsxAqAd2KE4ZJiIKKrA2dGEpAhongLIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN7O/c1-2-3-9-20(26-27-20)10-12-22-18(29)13-17-24-19-23-11-8-16(28(19)25-17)14-4-6-15(21)7-5-14/h1,4-8,11H,3,9-10,12-13H2,(H,22,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IOHUNIBVHHEEEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
391.15568639

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=NN3C(=CC=NC3=N2)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2=NN3C(=CC=NC3=N2)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.15568639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
19  22  8
21  25  8
21  26  8
22  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  19  8
6  20  8
6  7  8
7  18  8
8  18  8
8  20  8
9  20  8
9  24  8

$$$$
