Mrv0541 02241200502D          

 23 24  0  0  1  0            999 V2000
   17.5597   -7.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -7.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5597  -10.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -9.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -9.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7031   -8.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -6.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5597   -6.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4163   -3.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5597   -9.3773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8453   -8.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2742   -8.9648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2742   -8.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8453   -8.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9887   -7.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -6.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4163   -6.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -5.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4163   -5.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1308   -4.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4163   -4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
  2 16  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00587

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
CQASRCDNLNMIJY-BYNIDDHOSA-N

> <FORMULA>
C14H19NO8

> <MOLECULAR_WEIGHT>
329.3026

> <EXACT_MASS>
329.111066589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004471940326772783

> <JCHEM_AVERAGE_POLARIZABILITY>
31.447882173153268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.4301786993281453

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.151323648968098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7901423350033108

> <JCHEM_PKA_STRONGEST_BASIC>
9.5045522004217

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
75.26

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00587

> <NAME>
Dopamine glucuronide

$$$$