5940755
  -OEChem-05072401342D

 51 54  0     0  0  0  0  0  0999 V2000
    3.4030    2.1377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -5.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -5.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    6.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    3.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    7.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    4.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    6.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -6.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 30  1  0  0  0  0
  3 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 46  1  0  0  0  0
 33 35  2  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
 35 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5940755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQYCAAADAyB2AAwwYBiAIKqA6RyQHDSBEAgAgAYiB0gZNgIILKAlZGAIARgmAAIyYcYiICOgASAACAQAQAACQAAQCACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2Z)-2-(2-oxo-1-naphthylidene)hydrazino]-5-(4-sulfophenyl)azo-benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2Z)-2-(2-oxo-1-naphthalenylidene)hydrazinyl]-5-(4-sulfophenyl)azobenzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>Z</I>)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2Z)-2-(2-oxidanylidenenaphthalen-1-ylidene)hydrazinyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(N'Z)-N'-(2-keto-1-naphthylidene)hydrazino]-5-(4-sulfophenyl)azo-besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,25H,(H,28,29,30)(H,31,32,33)/b24-23?,26-22-

> <PUBCHEM_IUPAC_INCHIKEY>
VJULFVPZZZJPDJ-SRURNFRUSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
512.04604121

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N4O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
512.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=O)C2=NNC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C\2C(=C1)C=CC(=O)/C2=N\NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.04604121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
14  16  8
14  22  8
15  17  8
15  19  8
16  25  8
17  20  8
19  21  8
20  26  8
21  26  8
22  28  8
25  29  8
28  29  8
30  32  8
30  33  8
31  34  8
31  35  8
32  34  8
33  35  8

$$$$