39885438
  -OEChem-05042403422D

 56 60  0     0  0  0  0  0  0999 V2000
    4.9164    3.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    4.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  1  0  0  0  0
  2 56  1  0  0  0  0
  3 32  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 16  2  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 32  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 44  1  0  0  0  0
 21 27  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 24 46  1  0  0  0  0
 25 31  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 34  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39885438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgQACAAADAiB3gAwybMIEgisAyTyTACD8KBhCjhImD0wZJgIIPLgkZGEYAhkwADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-(<I>N</I>-phenylanilino)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(diphenylamino)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22N2O2S/c32-28(33)20-22(29-30-26-13-7-8-14-27(26)34-29)19-21-15-17-25(18-16-21)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19H,20H2,(H,32,33)/b22-19-

> <PUBCHEM_IUPAC_INCHIKEY>
NRXMXNNLQZBLEV-QOCHGBHMSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
462.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=C(CC(=O)O)C4=NC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)/C=C(/CC(=O)O)\C4=NC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.14019912

> <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>
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  16  8
1  22  8
11  14  8
12  15  8
18  24  8
19  25  8
20  26  8
21  27  8
22  23  8
22  28  8
23  29  8
24  30  8
25  31  8
26  30  8
27  31  8
28  33  8
29  34  8
33  34  8
5  16  8
5  23  8
6  11  8
6  12  8
7  14  8
7  15  8
8  18  8
8  20  8
9  19  8
9  21  8

$$$$