1021
  -OEChem-05072409112D

 30 30  0     0  0  0  0  0  0999 V2000
    7.2979    2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    2.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    1.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475    0.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6308    0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -2.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087   -1.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754   -0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867   -2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5363   -2.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAADAjBngQsiJLJkgCoAxT3TACCgCAxACAA2aE4RJgIYHLAlZGUQAhk0AHIyAe82TKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-(aminomethyl)-4-(carboxymethyl)-1<I>H</I>-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
226.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5  11  8
5  9  8
7  8  8
7  9  8
8  11  8

$$$$