146149772
  -OEChem-06142410192D

 55 58  0     0  0  0  0  0  0999 V2000
    5.1350    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921   -1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    4.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    5.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGCAAAAAAAAAsWAAAAAAAAAABgAAAHgAYAAAADIjBkgQ9kJfIEADqGDF3dAiAgCkRAqAJUCE4ZBCASJJAyUAUBAgIFALAACEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[[4-(2-pyrimidyl)piperazino]methyl]cyclopropyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N7O/c1-2-3-6-20(24-25-20)7-5-17(28)23-19(8-9-19)16-26-12-14-27(15-13-26)18-21-10-4-11-22-18/h1,4,10-11H,3,5-9,12-16H2,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ISBNBDUIPPEKHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
381.22770851

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CC2)CN3CCN(CC3)C4=NC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2(CC2)CN3CCN(CC3)C4=NC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.22770851

> <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>
25  27  8
26  27  8
7  22  8
7  25  8
8  22  8
8  26  8

$$$$
