5282230
  -OEChem-10051721053D

 41 42  0     0  0  0  0  0  0999 V2000
   -4.4911   -1.9927   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.2129    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    2.4305   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706   -3.0349   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -2.4162    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.2121    0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.0329    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.3554   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.7054   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.2828   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.1878    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    1.9261    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.7606    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.5036    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.4737    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    1.6332   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    0.6596    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -0.5952    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.2233   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.7987   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321    0.6845   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -2.1114    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -2.9470    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -0.0622   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -1.0022   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    2.9551    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    2.2044    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    2.5504   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.7446    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.5479   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -0.4175    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649   -1.4410    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    2.7945   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    0.8139   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -2.6782    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -3.0188    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -3.9221    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390   -0.6476   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    0.9928   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2729   -0.4316   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -3.9409   -0.3780 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
> <DATABASE_ID>
DB07615

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZHGWWWHIYHZNX-CSKARUKUSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC

> <INCHI_IDENTIFIER>
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+

> <INCHI_KEY>
NZHGWWWHIYHZNX-CSKARUKUSA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.3313

> <EXACT_MASS>
327.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996430316439405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.204410078585184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5626285343333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.359298815013274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528402162392942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0491071535256444

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
91.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$