146149839
  -OEChem-06142410202D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6783   -3.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    2.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -0.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -3.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -3.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773    3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464    4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516    0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    3.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    0.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4339    2.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -2.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -4.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613    4.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  3  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWJAAAAwAAAAAAAAAEgB/AAAHgAYAAAADAzBngQ9htLjBEDqG7V3UAySDAAmoAAYuaGuTNgOJrqE9duHvajk3hGI6ce/2eGeAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(benzofuran-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-benzofuranyl)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1H-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1-benzofuran-2-yl)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1<I>H</I>-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(1-benzofuran-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1-benzofuran-2-yl)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(benzofuran-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N5O2/c1-2-3-8-19(23-24-19)9-10-20-18(25)14-12-21-22-17(14)16-11-13-6-4-5-7-15(13)26-16/h1,4-7,11-12H,3,8-10H2,(H,20,25)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FOWQQPALPXONHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
347.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(NN=C2)C3=CC4=CC=CC=C4O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(NN=C2)C3=CC4=CC=CC=C4O3

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.13822480

> <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>
1  17  8
1  20  8
14  15  8
14  21  8
17  19  8
18  19  8
18  20  8
18  22  8
20  23  8
22  24  8
23  25  8
24  25  8
6  15  8
6  7  8
7  21  8

$$$$
