5282230
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 41 42  0     0  0  0  0  0  0999 V2000
   -1.4092    0.3316   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.4485    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -4.2945   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373  -10.0319   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -8.3939   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -6.3878    0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -2.7984    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -6.8637    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.9898   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.4378   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.8918    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -3.6974    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -8.0688   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -3.2419    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -3.2826   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -6.1463    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -4.5956    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -8.5351   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -5.0772    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4009   -6.6200    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6250   -7.8118   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -8.8373   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    1.1989   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -2.4259    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.7400   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -4.7480    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -3.9366    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -2.5882   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -6.9992    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -5.2166    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -5.2901    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -9.4614   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -6.0580    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343   -8.1737   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.2222   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.1481    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.8879   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -3.1715   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.9119    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -1.9399    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612  -10.4990   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAIyzoLABgCIAiXSWACCCAAlIgAIiAEG7MgNJjrEtZuEcapm1BHK+ceYyDCOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-3-(3,4-dimethoxyphenyl)acryloyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
NZHGWWWHIYHZNX-CSKARUKUSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
327.110673

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
327.33128

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.110673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  14  8
13  18  8
16  20  8
18  21  8
20  21  8
7  10  8
7  12  8
8  13  8
8  16  8
9  10  8
9  11  8

$$$$