167756992
  -OEChem-06142410242D

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    6.7160   -1.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    0.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693   -0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    0.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6549    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    1.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    1.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5757    1.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488   -0.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242    2.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -2.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    0.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    4.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 28  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 17 38  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
167756992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAjBngQxgJLJkADqGyVyVAiCgCAnAiAImaG4ZNgIYPLA1bGUIQhglgDIyYcYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(phenylmethyl)-1H-pyrrole-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
5-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-2-3-11-19(22-23-19)12-13-20-18(24)17-10-9-16(21-17)14-15-7-5-4-6-8-15/h1,4-10,21H,3,11-14H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XQFPUKMEIXRZMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(N2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(N2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  16  8
13  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
22  24  8
23  24  8
5  12  8
5  13  8

$$$$
