123889
  -OEChem-09272321282D

 36 36  0     1  0  0  0  0  0999 V2000
    9.4129   -3.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9481   -1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    3.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   -2.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.3105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7770    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    0.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   -2.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397   -3.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -3.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
 11  6  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCzhkAYwDILABkCIAKjSiAICCAAkIAAIiIHOCMgOJjqEtT+GWSCm0BGIqYeYTgAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-[[2-(2-furyl)-2-oxo-ethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-[[2-(2-furanyl)-2-oxoethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-6-[[2-(furan-2-yl)-2-oxidanylidene-ethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-[[2-(2-furyl)-2-keto-ethyl]amino]hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQHPCDPFXQXCMV-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
254.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C(=O)CNCCCC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
17  18  8
3  15  8
3  18  8
11  6  5

$$$$