56588248
  -OEChem-04272400382D

 60 64  0     0  0  0  0  0  0999 V2000
    8.9194    5.6677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7509   -2.2542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2435    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -0.2656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2616    1.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    1.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554    0.3236    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5189    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3269   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2206   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350    4.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0222    4.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -2.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    2.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6159   -0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627   -2.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    2.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6038    3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    4.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373    4.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 19  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  2  0  0  0  0
 28 50  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
 36 38  2  0  0  0  0
 36 58  1  0  0  0  0
 37 39  2  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 38 60  1  0  0  0  0
M  CHG  2   5  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
56588248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEEAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/AAAHgJUAAABrA7BniQ98PLZ0ACpA7d3dwCCgCm3ByQo2aG4ZvqIIPrB17GEIYhglgLIy/cci8C+hgAAAAICAAAMAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitro-phenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-[(4-bromophenyl)-oxomethyl]-4-(4-chloro-2-nitrophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitrophenyl)-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitrophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-(4-bromophenyl)carbonyl-4-(4-chloranyl-2-nitro-phenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(4-bromobenzoyl)-4-(4-chloro-2-nitro-phenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H21BrClN5O4/c29-17-7-5-15(6-8-17)26(36)25-23(20-10-9-18(30)13-22(20)35(38)39)24(27(31)34-25)28(37)32-12-11-16-14-33-21-4-2-1-3-19(16)21/h1-10,13-14,33-34H,11-12,31H2,(H,32,37)

> <PUBCHEM_IUPAC_INCHIKEY>
NSYILTRFSNGQMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
605.04654

> <PUBCHEM_MOLECULAR_FORMULA>
C28H21BrClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
606.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=C(NC(=C3C4=C(C=C(C=C4)Cl)[N+](=O)[O-])C(=O)C5=CC=C(C=C5)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=C(NC(=C3C4=C(C=C(C=C4)Cl)[N+](=O)[O-])C(=O)C5=CC=C(C=C5)Br)N

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.04654

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  17  8
14  18  8
14  23  8
15  19  8
18  21  8
18  25  8
20  26  8
20  28  8
21  27  8
25  30  8
26  32  8
27  31  8
28  33  8
29  35  8
29  36  8
30  31  8
32  34  8
33  34  8
35  37  8
36  38  8
37  39  8
38  39  8
7  17  8
7  19  8
9  21  8
9  23  8

$$$$