6869728
  -OEChem-05142401062D

 46 50  0     0  0  0  0  0  0999 V2000
    6.7889    2.5636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    4.3241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -4.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -0.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529    4.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    5.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209   -3.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994   -4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    0.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521    3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    5.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    5.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -2.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707   -1.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740   -3.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920   -4.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  5 29  1  0  0  0  0
  5 46  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  2  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFix/gAAHgQYCAAADAzF3wSx975IEgqkAzZjZHDTha0hOrBdmDw2fJiIbuLi2dOUdAx8yBPo2CeQwBAOAAABAAAAACAAAAIAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-(2-amino-3-thiophen-2-ylsulfonyl-1-pyrrolo[3,2-b]quinoxalinyl)iminomethyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[(E)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-(2-azanyl-3-thiophen-2-ylsulfonyl-pyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N5O3S2/c22-20-19(31(28,29)17-9-4-10-30-17)18-21(25-16-8-2-1-7-15(16)24-18)26(20)23-12-13-5-3-6-14(27)11-13/h1-12,27H,22H2/b23-12+

> <PUBCHEM_IUPAC_INCHIKEY>
RVOOLNVVFOCGTD-FSJBWODESA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
449.06163170

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)N=CC4=CC(=CC=C4)O)N)S(=O)(=O)C5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)/N=C/C4=CC(=CC=C4)O)N)S(=O)(=O)C5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.06163170

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  12  8
11  14  8
12  13  8
15  18  8
16  17  8
16  19  8
17  20  8
18  23  8
19  21  8
2  15  8
2  25  8
20  22  8
21  22  8
23  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  13  8
6  14  8
7  12  8
7  16  8
8  13  8
8  17  8

$$$$