146673703
  -OEChem-07152006162D

 52 56  0     0  0  0  0  0  0999 V2000
   16.5920   -1.7515    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    1.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   -3.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -3.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 28  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 35  2  0  0  0  0
 33 50  1  0  0  0  0
 34 36  2  0  0  0  0
 34 51  1  0  0  0  0
 35 36  1  0  0  0  0
 35 52  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
146673703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgEAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAFgB/gAAHgRcAAABrAjF3gSwwdJ6UAitAzVzVwCT0KBlCjx6mD0wZPoIIPrg1dGEJYxgiADoy1cYicCOigAAAAAAAAAUAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-N-[(E)-(4-bromophenyl)methyleneamino]-6-(4-nitrophenyl)-4-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-[(E)-(4-bromophenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-yl-2-thieno[2,3-b]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-[(<I>E</I>)-(4-bromophenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-[(E)-(4-bromophenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-[(E)-(4-bromophenyl)methylideneamino]-6-(4-nitrophenyl)-4-thiophen-2-yl-thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-N-[(E)-(4-bromobenzylidene)amino]-6-(4-nitrophenyl)-4-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H16BrN5O3S2/c26-16-7-3-14(4-8-16)13-28-30-24(32)23-22(27)21-18(20-2-1-11-35-20)12-19(29-25(21)36-23)15-5-9-17(10-6-15)31(33)34/h1-13H,27H2,(H,30,32)/b28-13+

> <PUBCHEM_IUPAC_INCHIKEY>
IDWWUVVKULBAQA-XODNFHPESA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
576.98779

> <PUBCHEM_MOLECULAR_FORMULA>
C25H16BrN5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
578.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C2=CC(=NC3=C2C(=C(S3)C(=O)NN=CC4=CC=C(C=C4)Br)N)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C2=CC(=NC3=C2C(=C(S3)C(=O)N/N=C/C4=CC=C(C=C4)Br)N)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.98779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
12  14  8
12  15  8
13  17  8
15  18  8
16  17  8
19  21  8
2  14  8
2  18  8
20  22  8
20  23  8
21  25  8
22  26  8
23  27  8
25  29  8
26  28  8
27  28  8
3  19  8
3  29  8
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8
7  14  8
7  16  8

$$$$
