652558
  -OEChem-04252405582D

 52 55  0     0  0  0  0  0  0999 V2000
    5.1014    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    3.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    3.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    1.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  3  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
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  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 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
652558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAEABwAAAHgAYAAAADgjhngYyjJNjBAC6ByRiWACyDAAgIAAYuSA8TJkMpiKE8dqMtCBm3hmI6A+Q0CIPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 6-amino-5-cyano-3-ethyl-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-cyano-3-ethyl-1'-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]carboxylic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 6-amino-5-cyano-3-ethylspiro[2<I>H</I>-pyrano[2,3-c]pyrazole-4,4&apos;-piperidine]-1&apos;-carboxylate

> <PUBCHEM_IUPAC_NAME>
benzyl 6-amino-5-cyano-3-ethylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 6-azanyl-5-cyano-3-ethyl-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-1'-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-cyano-3-ethyl-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-1'-carboxylic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N5O3/c1-2-16-17-19(25-24-16)29-18(23)15(12-22)21(17)8-10-26(11-9-21)20(27)28-13-14-6-4-3-5-7-14/h3-7H,2,8-11,13,23H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QJUCTFVEAOUASV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
393.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2C(=NN1)OC(=C(C23CCN(CC3)C(=O)OCC4=CC=CC=C4)C#N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2C(=NN1)OC(=C(C23CCN(CC3)C(=O)OCC4=CC=CC=C4)C#N)N

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  16  8
12  17  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  16  8
5  6  8
6  17  8

$$$$