167958975
  -OEChem-06142410252D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4641    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4440    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -2.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5443    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -1.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -2.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2479   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  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
  7 10  1  0  0  0  0
  7 13  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  3  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167958975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgAAAAAHgAICAAADwjhgAYDAAMAAgBKGAEQEAgAAAAAAAAAAAEIAAAAEBIAwAAEQAAGBgCAAAE8iACPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3aR,7aS)-7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aR,7aS)-7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyl-3-diazirinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>a</I><I>R</I>,7<I>a</I><I>S</I>)-7<I>a</I>-(hydroxymethyl)-5-methyl-1,3,3<I>a</I>,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(3aR,7aS)-7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3aR,7aS)-7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aR,7aS)-5-methyl-7a-methylol-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O2/c1-3-4-6-17(18-19-17)7-5-15(23)21-11-14-10-20(2)9-8-16(14,12-21)13-22/h1,14,22H,4-13H2,2H3/t14-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZBGBFLTXDQFNAU-ZBFHGGJFSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
318.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2(CN(CC2C1)C(=O)CCC3(N=N3)CCC#C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]2(CN(C[C@H]2C1)C(=O)CCC3(N=N3)CCC#C)CO

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  13  6
8  24  6

$$$$
