Mrv0541 02241200522D          

 45 48  0  0  1  0            999 V2000
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   19.7721   -6.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0556   -5.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5410   -3.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080   -9.0474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.8935   -8.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -8.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6080   -8.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791   -9.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940   -7.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -11.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7085   -7.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1791  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5158   -6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668   -7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4138   -5.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1791  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8628   -5.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4646  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192   -4.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.2847   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -8.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6823  -10.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3231   -6.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00609

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1

> <INCHI_KEY>
USYNZBLVOOXNSN-ARRWHRBTSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.7441

> <EXACT_MASS>
606.34039782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996694445472644

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3019942498385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.8213431400000006

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.202529515275327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529252777757232

> <JCHEM_PKA_STRONGEST_BASIC>
-1.31814494261913

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
159.37269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00609

> <NAME>
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)

$$$$