71571534
  -OEChem-05112406582D

 41 43  0     0  0  0  0  0  0999 V2000
    6.2619   -1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813    2.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0183    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    2.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    2.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    2.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850    0.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5435    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551   -0.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -0.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    2.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWIAAAAgAAAAAAAAAEABgAAAHgAQCAAADAiBngACiJLJkgCoAyXyXACCgCAhACAImSEwRNgIIHLAkZGEQAhkkADIyQec2fOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2,4-dimethyl-5-[(2-oxo-3-indolyl)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1<I>H</I>-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2,4-dimethyl-5-[(2-oxoindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-dimethyl-5-[(2-oxidanylideneindol-3-yl)methyl]-1H-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-[(2-ketoindol-3-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,19H,7-9H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JGQXAFCJYWIEFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
310.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=C1CCC(=O)O)C)CC2=C3C=CC=CC3=NC2=O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  17  8
14  19  8
17  20  8
19  22  8
20  23  8
22  23  8
4  10  8
4  6  8
6  8  8
7  10  8
7  8  8

$$$$