2176767
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 38 40  0     0  0  0  0  0  0999 V2000
    4.2844   -0.0700   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.2825   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3768    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    2.3766   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -0.4123   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8289   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540    3.5262   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    3.6954   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.8704    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    4.8828   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.9355   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.7666   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.9664    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.2784   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -2.7058   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -2.3050   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225    5.4988    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055    5.5087   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    6.7431    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    6.7530   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    7.3713   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    2.9708    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    2.9800   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    4.2508   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.2416    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    2.9197    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.9171    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -2.0805   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    1.5742   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -0.6652    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -3.7578   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0486   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    5.0080    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.0253   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    7.2247    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385    7.2418   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849    8.3437   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2176767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_MOLECULAR_WEIGHT>
292.33184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.121178

> <PUBCHEM_EXACT_MASS>
292.121178

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O2

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O2/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
USGVPHMVQJFJJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCNC(=O)C(=O)C2=CNC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCNC(=O)C(=O)C2=CNC3=CC=CC=C32

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)-2-keto-N-phenethyl-acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)-2-oxidanylidene-N-(2-phenylethyl)ethanamide

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_TPSA>
62

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAzBngQ8wPLJkACoA7V3VACCgCA1AiAI2aG4ZNgIIPrAlbGEIYhglgDIycccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
13  16  8
14  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
3  10  8
3  7  8
5  13  8
5  6  8
5  7  8
6  10  8
7  14  8

$$$$