146149834
  -OEChem-06142410202D

 44 47  0     0  0  0  0  0  0999 V2000
    9.0877    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    3.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -4.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -0.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355   -0.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9948   -3.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   -2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   -4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    2.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    3.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462    2.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    4.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    4.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238    0.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155   -0.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -3.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -4.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774   -0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   -1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   -5.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 17  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 19  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 26  3  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAAAFgB/AAAHgAYAAAADAjBngQ9wPLrkADqGzV3VAiShCA3AiAY+aG4ZNgIYPLA1dGUpQhgngDIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N6O/c1-2-3-8-19(24-25-19)9-10-20-18(26)17-11-16(22-23-17)14-12-21-15-7-5-4-6-13(14)15/h1,4-7,11-12,21H,3,8-10H2,(H,20,26)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IUIBTTVXFZIYGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
346.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NN2)C3=CNC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=NN2)C3=CNC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.15420922

> <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>
14  16  8
14  21  8
15  20  8
16  18  8
16  22  8
17  20  8
18  23  8
22  24  8
23  25  8
24  25  8
5  18  8
5  21  8
6  15  8
6  7  8
7  17  8

$$$$
