SPB
  Mrv0541 02241214102D          

 23 24  0  0  0  0            999 V2000
   -2.7012   -2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08562

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC(=O)NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

> <INCHI_KEY>
FTXJWRRYLLRFMG-MDZDMXLPSA-N

> <FORMULA>
C19H19NO3

> <MOLECULAR_WEIGHT>
309.3591

> <EXACT_MASS>
309.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983757757709287

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03523335428657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(1E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8202286306666657

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.260422702206794

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2113666546389155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.835771861588036

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
91.87009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID

$$$$