25162768
  -OEChem-05112402002D

 54 56  0     0  0  0  0  0  0999 V2000
    5.0981   -2.8550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    5.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -3.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -2.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    5.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    8.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    5.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -8.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    6.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    7.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -7.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -3.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    3.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    3.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    5.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -8.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -9.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -8.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    6.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    7.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 31  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
  9 39  1  0  0  0  0
 10 22  1  0  0  0  0
 10 31  1  0  0  0  0
 10 46  1  0  0  0  0
 11 34  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyl3gKz35LIFAi8ByXyfAKC+KllKjkJiDV2bNiOprLkvZ+HMShu1RPY6af42bOeCQABAAAIAAASAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-[[4-(2,5-dimethoxyphenyl)-2-thiazolyl]amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

> <PUBCHEM_IUPAC_NAME>
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-cyanoacetyl)amino]benzoic acid [2-[[4-(2,5-dimethoxyphenyl)thiazol-2-yl]amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O6S/c1-31-16-7-8-19(32-2)17(11-16)18-13-34-23(26-18)27-21(29)12-33-22(30)14-3-5-15(6-4-14)25-20(28)9-10-24/h3-8,11,13H,9,12H2,1-2H3,(H,25,28)(H,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XPYIYSAAVFXZSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
480.11035554

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
480.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.11035554

> <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>
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  19  8
1  20  8
12  14  8
12  15  8
13  19  8
14  17  8
15  16  8
16  18  8
17  18  8
21  23  8
21  24  8
22  25  8
22  26  8
23  25  8
24  26  8
8  13  8
8  20  8

$$$$