Mrv0541 11291311302D          

 30 32  0  0  0  0            999 V2000
    6.2740   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8765   -3.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -5.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5182   -2.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545   -3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797   -5.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -5.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -5.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -5.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -4.6761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8450   -4.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1306   -4.6762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1307   -5.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8450   -3.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -5.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -4.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -6.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  6  0  0  0
 21 27  1  1  0  0  0
 23 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00762

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)/t14-,15-,16+,17-,19?/m0/s1

> <INCHI_KEY>
BIRHYNBRXCOXLU-OOHXRKOZSA-N

> <FORMULA>
C19H24N2O9

> <MOLECULAR_WEIGHT>
424.4019

> <EXACT_MASS>
424.148180376

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998183524209985

> <JCHEM_AVERAGE_POLARIZABILITY>
42.00859285878516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.103746089666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216350923334705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2753252978383642

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688616358341425

> <JCHEM_POLAR_SURFACE_AREA>
170.57

> <JCHEM_REFRACTIVITY>
100.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00762

> <NAME>
6-Hydroxymelatonin glucuronide

$$$$