68513290
  -OEChem-05142415392D

 46 49  0     1  0  0  0  0  0999 V2000
    9.0084    0.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 28  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68513290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADByh3gIyz7JIFAisAyRiXACD+KBhKjhImDw2bJkMJqLksZuOOijkwBHo6Aew0KIOIEAABAAAAQBAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] carbamate

> <PUBCHEM_IUPAC_NAME>
[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O3S/c1-14(15-5-3-2-4-6-15)26-18-11-12-19-20(13-18)28-21(24-19)16-7-9-17(10-8-16)27-22(23)25/h2-14H,1H3,(H2,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UCWBFKQQDXUKEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
390.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)OC2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)OC2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC(=O)N

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  10  8
1  14  8
10  11  8
10  12  8
11  16  8
15  16  8
17  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8
5  11  8
5  14  8
7  13  3
8  18  8
8  19  8
9  12  8
9  15  8

$$$$