66203830
  -OEChem-05082407302D

 32 35  0     0  0  0  0  0  0999 V2000
    3.8047    0.2315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    3.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    1.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    2.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    3.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66203830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQQAAAADAyh3gIwx7JIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOC7m0BHq6AewwDAOAACBACAIQQAAAQIAQBCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_NAME>
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-benzothiazol-6-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O2S/c16-9-4-5-11-13(8-9)20-15(17-11)10-2-1-3-12-14(10)19-7-6-18-12/h1-5,8H,6-7,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
LUOARORGKREGQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
284.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=CC=C2O1)C3=NC4=C(S3)C=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=CC=C2O1)C3=NC4=C(S3)C=C(C=C4)N

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  12  8
1  9  8
12  13  8
12  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  20  8
19  20  8
4  13  8
4  9  8
6  14  8
6  7  8
7  8  8
8  15  8

$$$$