5126877
  -OEChem-05072413252D

 48 51  0     0  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 21  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  3  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5126877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuGOSjkwBHo6YeYyDCOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3S/c1-27-24(26)19-11-6-18(7-12-19)16-28-20-13-8-17(9-14-20)10-15-23-25-21-4-2-3-5-22(21)29-23/h2-15H,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PLKPUFZDTYRTCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
401.10856464

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10856464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  19  8
10  20  8
11  21  8
12  13  8
12  24  8
13  25  8
14  20  8
14  21  8
15  17  8
16  18  8
22  23  1
24  26  8
25  27  8
26  27  8
5  13  8
5  19  8
6  10  8
6  11  8
8  15  8
8  16  8
9  17  8
9  18  8

$$$$