2368804
  -OEChem-05052416082D

 43 45  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    0.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    3.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2368804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAiBngAywJPMEACoAyVyVACCgCAlAiAImCEwZNgIIPrA1ZGEIYhglADIycccgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyl-1-phenyl-N-(p-tolyl)pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-N-(4-methylphenyl)-1-phenyl-3-pyrrolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dimethyl-<I>N</I>-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-N-(4-methylphenyl)-1-phenyl-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethyl-1-phenyl-N-(p-tolyl)pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O/c1-14-9-11-17(12-10-14)21-20(23)19-13-15(2)22(16(19)3)18-7-5-4-6-8-18/h4-13H,1-3H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PHEHYVPQUHDIAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
304.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.157563266

> <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>
12  15  8
13  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  21  8
19  22  8
2  4  8
2  5  8
20  21  8
20  22  8
4  6  8
5  7  8
6  7  8
8  12  8
8  13  8

$$$$