71551141
  -OEChem-05122403262D

 47 50  0     1  0  0  0  0  0999 V2000
    6.2619   -2.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    2.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6746    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264    3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    3.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155    2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -1.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -0.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    1.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    3.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    1.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    4.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    2.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    4.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71551141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgAQAAAADIjBngQ8wPLJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLA1bGUIAhglADIyAcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-aminoethyl)-3-[2-(1<I>H</I>-indol-3-yl)ethylamino]-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanylethyl)-3-[2-(1H-indol-3-yl)ethylamino]-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminoethyl)-3-[2-(1H-indol-3-yl)ethylamino]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c21-11-10-20(16-6-2-4-8-18(16)24-19(20)25)23-12-9-14-13-22-17-7-3-1-5-15(14)17/h1-8,13,22-23H,9-12,21H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYGNMAYEURJWGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3(C4=CC=CC=C4NC3=O)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3(C4=CC=CC=C4NC3=O)CCN

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
14  17  8
15  19  8
16  18  8
16  20  8
17  19  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  20  8
5  21  8
6  8  3
7  10  8
7  14  8

$$$$