60191505
  -OEChem-04192421332D

 57 60  0     1  0  0  0  0  0999 V2000
    6.5731    4.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -4.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    2.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7071    3.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -5.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    2.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    3.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    1.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526    1.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    3.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    3.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    5.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101   -0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    2.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342    3.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142    3.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -4.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -5.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -5.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -5.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 31  1  0  0  0  0
 10 14  1  1  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  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 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60191505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYsAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADazhmAYzxoPABgCIAiVSUACCCAAhIgAIiAEObIiOdiLEsZuUcChu1hvY6Cew0OMOgAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-propanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-1-(1-oxopropyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-3-phenyl-1-propanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-propanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1-propanoyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-N-(3-methoxyphenyl)-2-methylol-3-phenyl-1-propionyl-1,6-diazaspiro[3.3]heptane-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O4/c1-3-20(28)26-19(13-27)21(16-8-5-4-6-9-16)23(26)14-25(15-23)22(29)24-17-10-7-11-18(12-17)30-2/h4-12,19,21,27H,3,13-15H2,1-2H3,(H,24,29)/t19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFJNQNFSRXKIEY-CTNGQTDRSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
409.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1C(C(C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  14  5
13  17  8
13  18  8
17  20  8
18  21  8
20  23  8
21  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  13  5

$$$$