HQC
  Mrv0541 02241213442D          

 36 38  0  0  0  0            999 V2000
   -3.2299   -1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6589    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878    0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8010    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    1.7293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 35  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 11 36  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07916

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)[C@@]([H])(CCCCNC(=O)C1=NC2=C(C=CC=C2O)C=C1)C1=CC=CS1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1

> <INCHI_KEY>
QXMPYGCWDMKRMF-IRXDYDNUSA-N

> <FORMULA>
C24H25N3O6S

> <MOLECULAR_WEIGHT>
483.537

> <EXACT_MASS>
483.146406237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0019578853745759

> <JCHEM_AVERAGE_POLARIZABILITY>
49.9616619813196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4330208793333337

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.19302643754795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646935292712797

> <JCHEM_PKA_STRONGEST_BASIC>
1.856454122142738

> <JCHEM_POLAR_SURFACE_AREA>
145.69

> <JCHEM_REFRACTIVITY>
124.27109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID

$$$$