4244186
  -OEChem-04262410482D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6783    3.1343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    5.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -5.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    4.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    3.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    6.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -6.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -6.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -6.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  2  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  3  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 24  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4244186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTACD+KBlKjhImD02bNgMJrLktZuGeSjkwBHo6YeY2TKOQAAAAAAIAQCAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-[2-(4-carbomethoxybenzyl)oxyphenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23NO5S/c1-32-27(31)19-12-10-18(11-13-19)17-33-23-8-4-2-6-20(23)16-21(14-15-25(29)30)26-28-22-7-3-5-9-24(22)34-26/h2-13,16H,14-15,17H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMBJRVSLDCBCPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
473.12969401

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.12969401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  10  8
1  15  8
12  14  8
12  17  8
14  20  8
15  16  8
15  21  8
16  22  8
17  23  8
19  28  8
19  29  8
20  25  8
21  26  8
22  27  8
23  25  8
26  27  8
28  31  8
29  32  8
30  31  8
30  32  8
7  10  8
7  16  8
8  11  1

$$$$