132391342
  -OEChem-06142410192D

 53 55  0     0  0  0  0  0  0999 V2000
    7.1962    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  3  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132391342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAYAAAADAjBmAQzwIPAAADKGiVSUAiCAAAhAgAIiAEIZIgIYDLAkZGUIAhglADIyAcciACOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-[(4-methyl-1-piperazinyl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[(4-methylpiperazino)methyl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O/c1-3-4-10-20(22-23-20)11-9-19(26)21-18-7-5-17(6-8-18)16-25-14-12-24(2)13-15-25/h1,5-8H,4,9-16H2,2H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CJJPDILNQHPZQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
353.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
60.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.22156050

> <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>
16  20  8
16  21  8
20  23  8
21  24  8
22  23  8
22  24  8

$$$$
