Mrv0541 02241200522D          

 39 44  0  0  1  0            999 V2000
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   19.9604   -3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2296   -7.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9636   -3.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6051   -3.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -5.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7894   -7.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3720   -7.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948   -5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264   -4.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5551   -4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9987   -4.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2665   -5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7478   -5.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9769   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   -5.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1517   -4.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0497   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8189   -4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4965   -6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4149   -6.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5409   -4.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9815   -6.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0755   -5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364   -7.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7517   -5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7203   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4907   -4.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9654   -5.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9496   -6.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3016   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1223   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -6.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8007   -7.0703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8350   -4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5155   -4.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
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 20 25  1  0  0  0  0
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 21 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00605

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3(C(O)O1)C(CC[C@@H]3C(=O)CO)C1CCC3CC(CC[C@]3(C)C21)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1

> <INCHI_KEY>
CGIURIOFMWUPSV-RUQPETGGSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.5999

> <EXACT_MASS>
540.257062122

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997320286298813

> <JCHEM_AVERAGE_POLARIZABILITY>
56.257889327223964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.07292754266666769

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741291213281114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467244147947587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2954152968388164

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
127.77659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00605

> <NAME>
Tetrahydroaldosterone-3-glucuronide

$$$$