Mrv0541 05301310582D          

 31 33  0  0  0  0            999 V2000
    5.6091    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -0.7677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7111   -0.8539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5550   -0.0140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1960   -0.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0165   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    0.6534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837    4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    1.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -1.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    0.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  2  0  0  0  0
 16 25  1  6  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
 28 20  2  0  0  0  0
 29 20  1  0  0  0  0
 30 14  1  0  0  0  0
 21 30  1  6  0  0  0
 31 19  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00652

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
MEFIGCPEYJZFFC-ZFORQUDYSA-N

> <FORMULA>
C21H23NO9

> <MOLECULAR_WEIGHT>
433.4086

> <EXACT_MASS>
433.137281339

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998814861895379

> <JCHEM_AVERAGE_POLARIZABILITY>
43.760226715132376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.7795374023333336

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212685333565908

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.098265078968726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898702845626

> <JCHEM_POLAR_SURFACE_AREA>
155.51999999999998

> <JCHEM_REFRACTIVITY>
104.69139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00652

> <NAME>
Tolmetin glucuronide

> <UNII>
GC783NL4J5

$$$$