Mrv0541 02241200512D          

 37 41  0  0  1  0            999 V2000
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   19.7659   -6.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740   -5.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2283   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8429   -3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2295   -8.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9449   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2396   -5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -6.0146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6788   -6.8396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9644   -7.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4595   -5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2499   -6.8396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4595   -7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9409   -6.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2499   -6.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9776   -8.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6788   -5.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4991   -7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -8.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924   -8.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5230   -4.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7344   -6.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207   -8.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7794   -4.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9524   -7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5867   -3.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9456   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8814   -5.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1376   -4.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4323   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7487   -7.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9610   -6.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577   -7.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1760   -6.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9888   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 23  1  1  0  0  0  0
 16  2  1  6  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
 26  4  1  6  0  0  0
 28  5  1  1  0  0  0
  6 29  1  0  0  0  0
 31  7  1  6  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 36 32  1  0  0  0  0
 23 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00603

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](O[C@@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1

> <INCHI_KEY>
CZGFLAQOJPXVRV-JRSYHJKYSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.5055

> <EXACT_MASS>
464.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001312691649247

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88675571973054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.220036613666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.321563192381923

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5470418792688974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16338066283164

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
113.5469

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00603

> <NAME>
16-alpha,17-beta-estriol 17-beta-D-glucuronide

$$$$