3454385
  -OEChem-04252413352D

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    4.6783    0.5363    0.0000 S   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
   10.7619   -1.1345    0.0000 N   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
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    6.2619    1.4636    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
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    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
   11.2619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   12.2619   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.4636    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
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    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
    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
   10.1419   -2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3454385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgQACAAADAiB3gAwybMIEgisAyTyTACD8KBhCjhImD0wZJgIIPLgkZGEYAhkgADoyAeYkQIOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)-5-[4-(N-phenylanilino)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H24N2O2S/c33-29(34)20-17-23(30-31-27-13-7-8-14-28(27)35-30)21-22-15-18-26(19-16-22)32(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,18-19,21H,17,20H2,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
VIXJIVACNCCKPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
476.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

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

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.15584919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  19  8
12  21  8
12  23  8
13  22  8
13  24  8
14  16  8
15  17  8
19  20  8
19  25  8
20  26  8
21  28  8
22  29  8
23  30  8
24  31  8
25  32  8
26  33  8
28  34  8
29  35  8
30  34  8
31  35  8
32  33  8
5  11  8
5  20  8
6  10  1
7  14  8
7  15  8
9  16  8
9  17  8

$$$$