4969509
  -OEChem-04262408042D

 55 57  0     0  0  0  0  0  0999 V2000
    4.6783    0.5363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -2.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -2.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  3  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4969509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAzh3gYyz7LIFgisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HeCrk1hH66AeY0RIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]pent-4-enoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-8-15(13-19(18)29-2)12-16(9-11-22(27)28)23-25-17-6-4-5-7-20(17)31-23/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,24,26)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDLIGYXGTDONRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
440.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.14059304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
1  15  8
14  17  8
14  18  8
15  16  8
15  22  8
16  23  8
17  19  8
18  21  8
19  20  8
20  21  8
22  25  8
23  26  8
25  26  8
7  11  8
7  16  8
9  12  1

$$$$