146152585
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    3.0976   -1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   -0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -2.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -5.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -3.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -6.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    3.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    3.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -2.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -0.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -3.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    6.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -5.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -6.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  3  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAAB4AAAHgAYAAAADAjBngQ9gJPMEADqGzV3VAiCgCA3AiAI2KG4ZNgIYPLA1bGUIQhglgDIyYcYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(3-pyridinylmethyl)-2-pyrrolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrole-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5O/c1-2-3-8-18(21-22-18)9-11-20-17(24)16-7-5-12-23(16)14-15-6-4-10-19-13-15/h1,4-7,10,12-13H,3,8-9,11,14H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CKRXAZGTCGLTPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
321.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CN2CC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CN2CC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.15896025

> <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>
13  16  8
16  18  8
17  18  8
19  20  8
19  21  8
20  23  8
23  24  8
5  13  8
5  17  8
6  21  8
6  24  8

$$$$
