70311838
  -OEChem-04262423252D

 48 50  0     1  0  0  0  0  0999 V2000
    7.1962   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361    2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5916    1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272    2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  5  2  1  1  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 29  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 30  1  0  0  0  0
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  9 32  1  0  0  0  0
 11 16  2  0  0  0  0
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 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70311838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAQAAAADCjBngQ+wJPMEACoAzV3VACCgCAxEiAI2KE4dJgIYPLAlZGUIAhglgDIyAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethylphenyl)-N-[(1R)-1-[5-(1-pyrrolyl)-2-pyridinyl]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethylphenyl)-<I>N</I>-[(1<I>R</I>)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O/c1-3-17-6-8-18(9-7-17)14-21(25)23-16(2)20-11-10-19(15-22-20)24-12-4-5-13-24/h4-13,15-16H,3,14H2,1-2H3,(H,23,25)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRYANDOSCYDAAZ-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
333.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CC(=O)NC(C)C2=NC=C(C=C2)N3C=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CC(=O)N[C@H](C)C2=NC=C(C=C2)N3C=CC=C3

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  16  8
12  16  8
12  20  8
13  18  8
13  19  8
14  18  8
15  19  8
5  2  5
21  24  8
22  25  8
24  25  8
3  21  8
3  22  8
4  20  8
4  6  8
6  11  8
8  14  8
8  15  8

$$$$