56115444
  -OEChem-05072401062D

 54 57  0     1  0  0  0  0  0999 V2000
    6.6353   -1.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.3592    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4383    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    0.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2964    3.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209    3.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3735    2.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3779    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565    1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    4.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5417    1.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0450    3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56115444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQAAAADCjBngQywPLJkACoAyVyVACCgCAhAiAImaE4ZJgIIPLAlZGEIAhglADIyAccicCegACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methyl-1<I>H</I>-indol-3-yl)-<I>N</I>-[4-(1-phenylethylamino)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-methyl-1H-indol-3-yl)-N-[4-(1-phenylethylamino)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O/c1-17(19-8-4-3-5-9-19)26-20-12-14-21(15-13-20)28-25(29)16-23-18(2)27-24-11-7-6-10-22(23)24/h3-15,17,26-27H,16H2,1-2H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UQCPHUAKKKIOEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
383.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC(C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC(C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  20  3
11  17  8
12  18  8
15  25  8
15  26  8
16  21  8
16  22  8
17  18  8
19  23  8
19  24  8
2  7  8
2  8  8
21  23  8
22  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  6  8
5  7  8
6  11  8
6  8  8
8  12  8

$$$$