146152981
  -OEChem-06142410232D

 52 55  0     1  0  0  0  0  0999 V2000
    2.8319    3.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    4.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    5.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -2.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -1.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    4.0896    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6979    4.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    4.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -5.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    2.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    3.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    1.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    4.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -3.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -3.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669    4.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -3.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -4.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    7.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -6.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  3  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsSAAAAAAAAFgBgAAAHgAICAAADFzhlgYvhpMIBgDqGRV3VAyQDAAx4AAQWCE/TBgGN5JE0MKH3CjnzgHYWAO82PKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methyl-spiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(7-hydroxy-2-methyl-1'-spiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4&apos;-piperidine]-1&apos;-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(2-methyl-7-oxidanyl-spiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methyl-spiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N5O3/c1-3-4-6-19(21-22-19)7-5-16(26)24-10-8-18(9-11-24)12-14(25)17-15(27-18)13-23(2)20-17/h1,13-14,25H,4-12H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRHBRZLHYAPZQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
371.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C2C(=N1)C(CC3(O2)CCN(CC3)C(=O)CCC4(N=N4)CCC#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C2C(=N1)C(CC3(O2)CCN(CC3)C(=O)CCC4(N=N4)CCC#C)O

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  17  8
17  22  8
15  2  3
5  16  8
5  6  8
6  22  8

$$$$
