Mrv0541 05041402062D          

 27 28  0  0  1  0            999 V2000
    1.3820   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -3.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -2.0831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3985   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -3.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -3.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -4.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -3.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -4.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -4.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -5.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -2.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 13 19  1  1  0  0  0
 20 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 17  2  0  0  0  0
 26  9  1  0  0  0  0
 13 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04666

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)CCCCN)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1

> <INCHI_KEY>
WMFQEYFPYHFWRF-GFAPJHNFSA-N

> <FORMULA>
C17H22N4O4

> <MOLECULAR_WEIGHT>
346.381

> <EXACT_MASS>
346.164105212

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.913101242545708

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82275792045826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.60070588857681

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.21501565853618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4012091089326297

> <JCHEM_PKA_STRONGEST_BASIC>
10.2519418317151

> <JCHEM_POLAR_SURFACE_AREA>
142.24

> <JCHEM_REFRACTIVITY>
93.23589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CHROMOPHORE (LYS-TYR-GLY)

$$$$