69123583
  -OEChem-05122405372D

 55 57  0     0  0  0  0  0  0999 V2000
    5.4921   -6.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    5.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    4.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -4.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6261   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -3.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -2.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -4.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -4.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -4.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -2.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -6.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -5.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -5.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -6.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -1.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    4.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    3.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    6.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  1  0  0  0  0
  3 55  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69123583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzhngY+jpMMFgCoAzT3TACCiCA1ICAI2CEuTNgOJvrEtZuHeajmwBHY+ce82POOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dimethyl-5-[2-methyl-4-(3-morpholinopropoxy)phenyl]pyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dimethyl-5-[2-methyl-4-[3-(4-morpholinyl)propoxy]phenyl]-3-pyrrolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dimethyl-5-[2-methyl-4-(3-morpholinopropoxy)phenyl]pyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O4/c1-15-13-17(27-10-4-7-23-8-11-26-12-9-23)5-6-18(15)20-16(2)19(21(24)25)14-22(20)3/h5-6,13-14H,4,7-12H2,1-3H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WOUPSGHGQMXIFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
372.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OCCCN2CCOCC2)C3=C(C(=CN3C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OCCCN2CCOCC2)C3=C(C(=CN3C)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
15  17  8
15  21  8
16  19  8
17  22  8
18  22  8
18  23  8
19  20  8
21  23  8
6  14  8
6  20  8

$$$$