146152970
  -OEChem-06142410232D

 54 56  0     1  0  0  0  0  0999 V2000
    3.6372    0.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    3.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -1.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    3.1555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942    2.2044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0032    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    3.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    3.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    3.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    1.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    2.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    2.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    3.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    3.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    5.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    4.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664    4.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    5.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    5.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    5.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    3.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -1.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -2.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -2.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -5.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  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
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  3  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAIAAAADSjBgAQDAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAwAAUAAAABgCAAAEciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-isopropyl-4-pyrrolidin-1-yl-pyrrolidin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-propan-2-yl-4-(1-pyrrolidinyl)-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-propan-2-yl-4-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-propan-2-yl-4-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(2-propan-2-yl-4-pyrrolidin-1-yl-pyrrolidin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-isopropyl-4-pyrrolidino-pyrrolidino)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30N4O/c1-4-5-9-19(20-21-19)10-8-18(24)23-14-16(13-17(23)15(2)3)22-11-6-7-12-22/h1,15-17H,5-14H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KAJXECKGUUHKRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
330.24196159

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CC(CN1C(=O)CCC2(N=N2)CCC#C)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CC(CN1C(=O)CCC2(N=N2)CCC#C)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.24196159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6  3  3
7  10  3

$$$$
