146149819
  -OEChem-06142410202D

 44 47  0     0  0  0  0  0  0999 V2000
   14.0242   -3.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015    2.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925    3.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    0.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -1.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0242   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6078   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    1.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    1.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643    3.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    2.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    0.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5616   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7731   -1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -2.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   -2.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   -4.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361   -0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  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 20  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
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  3  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWJAAAAwAAAAAAAAAEgBwAAAHgAcAAAADAzhngYxhpLQBADrG6VyUgqCCAAkIgAomKH+bNoOJrqE9buGOajm1hmY6cec2PGOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O3/c1-2-3-7-19(22-23-19)8-9-20-18(24)17-12-15(21-26-17)13-4-5-16-14(11-13)6-10-25-16/h1,4-5,11-12H,3,6-10H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MDODCJAOWNRIFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
350.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NO2)C3=CC4=C(C=C3)OCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NO2)C3=CC4=C(C=C3)OCC4

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.13789045

> <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>
13  15  8
13  17  8
15  21  8
17  18  8
18  23  8
2  24  8
2  7  8
21  23  8
22  25  8
24  25  8
7  22  8

$$$$
