58291243
  -OEChem-05112421102D

 39 41  0     1  0  0  0  0  0999 V2000
    4.6783    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyB3gAyz7IIFAisAyTyTACD+KBhKjhImD02bJgMJrLksZuGOijmwBHo6AeQwCAOAAAAAAAIAQAAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyric acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2S/c1-3-12(2)18(20)21-15-10-6-4-8-13(15)17-19-14-9-5-7-11-16(14)22-17/h4-12H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJESQWAQZJAPFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
311.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  16  8
13  14  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  22  8
4  12  8
4  14  8
5  7  3
9  11  8
9  15  8

$$$$