146152964
  -OEChem-06142410222D

 46 48  0     0  0  0  0  0  0999 V2000
    4.0000   -3.2610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -2.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -3.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -2.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    1.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    2.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -6.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -6.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  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 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 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  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
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAIAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHggIACAACAjJkAQxAIMAACDKWCFSEAgCAAAgAAAIiAEIAIgIIDKAkRCEIAAghgCIiAcciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-oxo-4-phenyl-1,4lambda5-azaphosphinan-1-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(4-oxo-4-phenyl-1,4lambda5-azaphosphorinan-1-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-oxo-4-phenyl-1,4&lambda;<SUP>5</SUP>-azaphosphinan-1-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-oxo-4-phenyl-1,4lambda5-azaphosphinan-1-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(4-oxidanylidene-4-phenyl-1,4lambda5-azaphosphinan-1-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-keto-4-phenyl-1,4lambda5-azaphosphorinan-1-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N3O2P/c1-2-3-10-18(19-20-18)11-9-17(22)21-12-14-24(23,15-13-21)16-7-5-4-6-8-16/h1,4-8H,3,9-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
QRKVPFMJSNYQAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
343.14496395

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N3O2P

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCP(=O)(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCP(=O)(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.14496395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8

$$$$
