14274616
  -OEChem-05302104292D

 36 36  0     1  0  0  0  0  0999 V2000
    2.9609    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6551    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    1.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    2.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14274616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjhlgYwiJNMEgCoASzyzASCgCAnAiAI2KG4bNgKNvLAlbGEUQhk0AHY2YeYWQMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-[2-formyl-5-(hydroxymethyl)-1-pyrrolyl]hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-[2-(hydroxymethyl)-5-methanoyl-pyrrol-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-(2-formyl-5-methylol-pyrrol-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VTYFITADLSVOAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
254.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
13  15  8
14  15  8
5  12  8
5  13  8
11  6  3

$$$$
