174223
  -OEChem-04172423442D

 33 35  0     0  0  0  0  0  0999 V2000
    3.7320    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.6181    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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
174223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQCAAADAiBXgAywbJIEIqkAyRiRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KGZUHYIHYBDNLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
320.02893460

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)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)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.02893460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  13  8
11  14  8
13  14  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
2  12  8
2  9  8
20  21  8
6  10  8
6  12  8
8  11  8
8  9  8
9  10  8

$$$$