146152900
  -OEChem-06142410222D

 49 52  0     0  0  0  0  0  0999 V2000
    6.7046   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    0.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493    1.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1949    3.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    3.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889    4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    2.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -2.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    1.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409    0.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395    1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8191   -0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280   -0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259    2.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0817    1.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    5.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259    4.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0817    5.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    2.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    4.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5088    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 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 16 28  3  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwYAAAAAAAAADB1AAAHgAYAAAADAjBmgQ9sNLIAADqGjN3dAiSBAIxggAd2CE4ZJiIILLA2VGEpAhwnQLIiAcciMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-naphthylmethyl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(1-naphthalenylmethyl)-3-pyrazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-naphthylmethyl)pyrazol-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N5O/c1-2-3-13-22(25-26-22)14-11-21(28)23-20-12-15-27(24-20)16-18-9-6-8-17-7-4-5-10-19(17)18/h1,4-10,12,15H,3,11,13-14,16H2,(H,23,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VSUGYYFEEDPTAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
371.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=NN(C=C2)CC3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=NN(C=C2)CC3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  8
14  21  8
15  19  8
17  18  8
17  22  8
18  23  8
18  25  8
19  20  8
21  24  8
22  26  8
23  24  8
25  27  8
26  27  8
5  20  8
5  6  8
6  15  8

$$$$
