24747455
  -OEChem-04252401532D

 45 46  0     1  0  0  0  0  0999 V2000
    2.9981    6.2265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260    5.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    6.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    4.4217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422    2.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    6.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    6.0312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5962    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    5.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    6.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422    8.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    3.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325    2.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    3.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521    3.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    6.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413    2.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0918    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    1.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9783    1.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    0.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    6.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    7.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    7.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348    8.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5529    8.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 45  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  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
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHgBQAAABrCjhmAYywIPABACIAiVSUACCAAAhAgQIiIGIZKgKYDLA1bGXIAhglgDYyhcciICOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-bromo-1-(2-morpholinoethyl)-2-oxo-indolin-3-yl]acetamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-bromo-1-[2-(4-morpholinyl)ethyl]-2-oxo-3H-indol-3-yl]acetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3<I>H</I>-indol-3-yl]acetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[5-bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-bromanyl-1-(2-morpholin-4-ylethyl)-2-oxidanylidene-3H-indol-3-yl]ethanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-bromo-2-keto-1-(2-morpholinoethyl)indolin-3-yl]acetamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20BrN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H

> <PUBCHEM_IUPAC_INCHIKEY>
UPPVUPVMESYBQL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
417.04548

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21BrClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C2=C(C=CC(=C2)Br)N(C1=O)CCN3CCOCC3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1C2=C(C=CC(=C2)Br)N(C1=O)CCN3CCOCC3.Cl

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.04548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  19  8
13  20  8
19  21  8
20  22  8
21  22  8
11  8  3

$$$$