40650983
  -OEChem-04242418092D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.8665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.0005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5976    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
    3.7320   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6345    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
    8.2619   -1.1345    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
    2.8660   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1345    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
    2.0000   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 25  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
40650983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQECAAADAiB3gAwybIYUgitAyTyTwCD8KBhCjhomD0wZJoIILLgkZGEYAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O4S/c21-17(22)10-7-13(11-12-5-8-14(9-6-12)20(23)24)18-19-15-3-1-2-4-16(15)25-18/h1-6,8-9,11H,7,10H2,(H,21,22)/b13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
BYLOOVVAVCJDDJ-ACCUITESSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
354.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)[N+](=O)[O-])CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
13  14  8
13  18  8
14  19  8
15  16  8
15  17  8
16  23  8
17  24  8
18  21  8
19  22  8
21  22  8
23  25  8
24  25  8
6  10  8
6  14  8

$$$$