146149806
  -OEChem-06142410202D

 46 48  0     1  0  0  0  0  0999 V2000
    5.5981    0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -2.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -1.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -3.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -3.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -2.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -2.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    3.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    4.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    4.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -4.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsWAAAAAAAAAABgAAAHgAIAAAADgjBlgQ9gJMIEAD6HTV3VAiCgCAxAiAI2CE4ZJgIoPLA0ZGEIAhghgDIyA8ciMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-(2-pyridyl)piperidine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-3-(2-pyridinyl)-3-piperidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-3-pyridin-2-yl-piperidine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-(2-pyridyl)nipecotonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O/c1-2-3-10-19(22-23-19)11-8-17(25)24-13-6-9-18(14-20,15-24)16-7-4-5-12-21-16/h1,4-5,7,12H,3,6,8-11,13,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
BWSDPGSMKUKAKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
335.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)(C#N)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)(C#N)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
20  21  8
21  23  8
22  23  8
5  16  8
5  22  8
7  18  3

$$$$
