146153065
  -OEChem-06142410232D

 49 51  0     1  0  0  0  0  0999 V2000
    6.4641    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 26  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  3  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgQYQAAADAjB2AQxAYLAAALKGiFSEHjCABAkAAAIiJmIBMgIYDKA1TGUIQhglgCIiYcYiACOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-oxopiperazin-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-[(3-oxo-1-piperazinyl)sulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(3-oxidanylidenepiperazin-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(3-ketopiperazino)sulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5O4S/c1-2-3-7-18(21-22-18)8-9-20-17(25)14-5-4-6-15(12-14)28(26,27)23-11-10-19-16(24)13-23/h1,4-6,12H,3,7-11,13H2,(H,19,24)(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UDBZDDCSGFEQEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
403.13142534

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCNC(=O)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCNC(=O)C3

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.13142534

> <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>
19  22  8
19  24  8
21  22  8
21  25  8
24  27  8
25  27  8

$$$$
