66875909
  -OEChem-05062415062D

 62 65  0     1  0  0  0  0  0999 V2000
    4.6783   -3.3608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -5.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    5.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619    3.6286    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7619    3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -5.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -5.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -3.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -4.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7869   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    3.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    3.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -6.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7988    4.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5719   -3.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -6.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -5.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 31  1  0  0  0  0
  4 62  1  0  0  0  0
  5 31  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
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 13 19  1  0  0  0  0
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 14 21  2  0  0  0  0
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 16 43  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 24  2  0  0  0  0
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 21 28  1  0  0  0  0
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 23 30  1  0  0  0  0
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 26 52  1  0  0  0  0
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 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
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 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66875909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADBzh3gYyz7LIFgisAyTyTAaD+KBhKjhImL1+bJgPJrLksZ+HeCjm0BH76AewwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxy-propyl]amino]methyl]phenoxy]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxypropyl]amino]methyl]phenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxypropyl]amino]methyl]phenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxypropyl]amino]methyl]phenoxy]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxy-propyl]amino]methyl]phenoxy]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[[[3-(1,3-benzothiazol-2-yl)-3-phenoxy-propyl]amino]methyl]phenoxy]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N2O4S/c1-2-23(27(30)31)33-21-12-8-9-19(17-21)18-28-16-15-24(32-20-10-4-3-5-11-20)26-29-22-13-6-7-14-25(22)34-26/h3-14,17,23-24,28H,2,15-16,18H2,1H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
JEEZFVARZOCBRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
476.17697855

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)OC1=CC=CC(=C1)CNCCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)OC1=CC=CC(=C1)CNCCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.17697855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  11  8
1  14  8
13  16  8
13  19  8
14  15  8
14  21  8
15  22  8
16  18  8
17  26  8
17  27  8
18  24  8
19  25  8
20  23  3
21  28  8
22  29  8
24  25  8
26  32  8
27  33  8
28  29  8
32  34  8
33  34  8
7  11  8
7  15  8
9  8  3

$$$$