50898276
  -OEChem-04232411332D

 43 45  0     1  0  0  0  0  0999 V2000
    7.0468   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50898276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADQjBmgQ+wJPMEACoAjV3VACCgCAxAiAI2CE4dJgIYPLAlZGUIAhglADIyAcYiMCOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N-[2-(1-pyrrolyl)phenyl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>-(2-pyrrol-1-ylphenyl)butanamide

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N-(2-pyrrol-1-ylphenyl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-N-(2-pyrrol-1-ylphenyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O/c1-2-17(16-10-4-3-5-11-16)20(23)21-18-12-6-7-13-19(18)22-14-8-9-15-22/h3-15,17H,2H2,1H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YMKSNPNHFDHINA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
304.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3C=CC=C3

> <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>
1

> <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>
10  14  8
11  15  8
12  16  8
13  20  8
14  21  8
15  17  8
16  17  8
18  22  8
19  23  8
20  21  8
22  23  8
3  18  8
3  19  8
4  5  3
6  11  8
6  12  8
8  10  8
8  13  8

$$$$