TNS
  Mrv0541 02241214132D          

 26 27  0  0  0  0            999 V2000
   -5.0835    3.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.7198    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -1.5448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
DB08635

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCCC(O)=O)C1=CC=C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

> <INCHI_KEY>
QLLZAVDYYAQESE-AATRIKPKSA-N

> <FORMULA>
C20H22N2O4

> <MOLECULAR_WEIGHT>
354.3997

> <EXACT_MASS>
354.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9670228365490458

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66901334006668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[methyl({4-[(1E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.896648643659443

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.693450557912183

> <JCHEM_PKA_STRONGEST_BASIC>
5.460520806078593

> <JCHEM_POLAR_SURFACE_AREA>
83.67999999999999

> <JCHEM_REFRACTIVITY>
102.4019

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID

$$$$