146152941
  -OEChem-06142410222D

 50 52  0     1  0  0  0  0  0999 V2000
    4.7771   -2.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -3.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    2.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    3.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -1.5634    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5170   -1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    4.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    5.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -4.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -4.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -4.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -3.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -5.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -6.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -5.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -1.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -6.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -6.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    3.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  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 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  3  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAAAAAAAHgAYAAAACCjBgAQBAAPAAABKGAEQEAgAAAAAAAAAAIGIAAAAQBIAwCAUAAAAFgCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxo-pyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(1-cyclohexyl-2-oxo-3-pyrrolidinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(1-cyclohexyl-2-oxidanylidene-pyrrolidin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-keto-pyrrolidin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N4O2/c1-2-3-11-18(20-21-18)12-9-16(23)19-15-10-13-22(17(15)24)14-7-5-4-6-8-14/h1,14-15H,3-13H2,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UINSKFPVILOAQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
330.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCN(C2=O)C3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCN(C2=O)C3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  4  3

$$$$
