8159601
  -OEChem-04192411172D

 51 53  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2249   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2988   -2.3551    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 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6 25  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
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 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  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>
8159601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyz7LIFAisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HMCpk1hH66Ae00BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yl)propanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(veratrylamino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O5S/c1-26-16-8-7-14(11-17(16)27-2)12-22-19(24)13-28-21(25)10-9-20-23-15-5-3-4-6-18(15)29-20/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XRGMXRHTMLQACF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
414.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.12494298

> <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>
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
12  16  8
12  17  8
14  15  8
14  21  8
15  22  8
16  19  8
17  23  8
19  20  8
20  23  8
21  26  8
22  27  8
26  27  8
7  11  8
7  15  8

$$$$