56338551
  -OEChem-04192409122D

 51 53  0     0  0  0  0  0  0999 V2000
    4.6783    3.8358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    3.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -4.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -5.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -6.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -5.3192    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 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 48  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56338551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAzh3gYyz7LIFgisAyXyXAKD+KBhKjhImL1+bJgOJrLksZ+HeCjk1hH46AeY0QIOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O4S/c1-2-23-20(25)14-28-17-10-7-15(8-11-17)13-16(9-12-21(26)27)22-24-18-5-3-4-6-19(18)29-22/h3-8,10-11,13H,2,9,12,14H2,1H3,(H,23,25)(H,26,27)/b16-13-

> <PUBCHEM_IUPAC_INCHIKEY>
NRTRJBNFUCEGOJ-SSZFMOIBSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
410.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

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

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.13002836

> <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  10  8
1  14  8
13  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  21  8
17  22  8
18  24  8
19  25  8
20  21  8
20  22  8
24  25  8
6  10  8
6  15  8

$$$$