56611738
  -OEChem-05102418282D

 35 37  0     1  0  0  0  0  0999 V2000
    3.7320    1.6440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.0880    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.9540    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3 22  1  0  0  0  0
  4 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56611738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQCAAADAiBXgAywbJIEIqkAyRiRHDD8OBhCjgImDwwZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_NAME>
2-amino-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)benzenesulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O5S3/c1-7-2-5-10-12(13(7)24(19,20)21)22-14(16-10)8-3-4-9(15)11(6-8)23(17)18/h2-6H,15H2,1H3,(H,17,18)(H,19,20,21)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XGEJDTPIKFTGOP-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
382.98300998

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N2O5S3-

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-])S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)[O-])S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.98300998

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  12  8
11  14  8
12  13  8
13  16  8
14  17  8
16  17  8
18  20  8
18  21  8
2  12  8
2  15  8
20  22  8
21  24  8
22  23  8
23  24  8
9  13  8
9  15  8

$$$$