146152947
  -OEChem-06142410222D

 44 45  0     1  0  0  0  0  0999 V2000
    5.4071   -4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -3.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -5.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -5.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  3  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAABgAAAHgAYAAAACCzhkAYzBIPABEDKGKlSkAiCCAAkIAAIiIGODMgOZjqEtTuXGSjm1hGYqYec2QOQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(dimethylamino)-1-(2-furyl)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(dimethylamino)-1-(2-furanyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(dimethylamino)-1-(furan-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(dimethylamino)-1-(furan-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(dimethylamino)-1-(furan-2-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(dimethylamino)-1-(2-furyl)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4O2/c1-4-5-9-16(18-19-16)10-8-15(21)17-13(12-20(2)3)14-7-6-11-22-14/h1,6-7,11,13H,5,8-10,12H2,2-3H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VJFINGOUMAWJHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
302.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(C1=CC=CO1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(C1=CC=CO1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  15  8
1  21  8
11  14  3
15  16  8
16  20  8
20  21  8

$$$$
