5733
  -OEChem-04182412582D

 34 35  0     0  0  0  0  0  0999 V2000
    2.8660   -3.8494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    3.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    2.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    2.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -1.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    3.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIACAAADA6BniQyiJMMEgCoA6TyTACCgCAnByAI2CG4ZtgIIPrBl7GEYQhmwAHIyYeYyfCeBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-[(4-chlorophenyl)-oxomethyl]-1,4-dimethyl-2-pyrrolyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(4-chlorophenyl)carbonyl-1,4-dimethyl-pyrrol-2-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(4-chlorobenzoyl)-1,4-dimethyl-pyrrol-2-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
291.0662210

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.0662210

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$