6047188
  -OEChem-04192419412D

 48 51  0     0  0  0  0  0  0999 V2000
    4.6783    4.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    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
    7.7619    2.9641    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
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3301    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
    5.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0981    0.0000 C   0  0  0  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
    6.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3301    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
    6.2619   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -4.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  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 15  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  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  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 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  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>
6047188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuGOSjkwBHo6YeYyDCOQAAAAAAIAQCAAAAAABACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3S/c1-27-24(26)19-12-10-17(11-13-19)16-28-21-8-4-2-6-18(21)14-15-23-25-20-7-3-5-9-22(20)29-23/h2-15H,16H2,1H3/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
LUSRLGVDSCQTPV-CCEZHUSRSA-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=CC=C2C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2/C=C/C3=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>
1

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

$$$$