71749698
  -OEChem-03261913463D

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    6.2925    2.6473   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1866   -0.0372   -1.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0960    1.7009   -0.4538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4481    1.6754    0.2567 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2259    0.5158   -0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1034    0.2963    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1096   -0.7997    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9780   -0.1531   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.4112    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.9673   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -1.7738    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -2.1489    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467    0.2591    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606    0.1093    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008    0.7968    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -0.7158   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2079    0.6592    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4342   -0.8536   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746   -0.1661   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OAKSFFKSMVSYJD-JRVQSNPHSA-N/SDF?record_type=3d

> <SMILES>
[H]C1(CCN2C(=CC=C12)C(=O)C1=CC=CC=C1)C(=O)O[C@@]1([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO9/c23-14(10-4-2-1-3-5-10)13-7-6-12-11(8-9-22(12)13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-7,11,15-18,21,24-26H,8-9H2,(H,27,28)/t11?,15-,16-,17+,18-,21-/m1/s1

> <INCHI_KEY>
OAKSFFKSMVSYJD-JRVQSNPHSA-N

> <FORMULA>
C21H21NO9

> <MOLECULAR_WEIGHT>
431.397

> <EXACT_MASS>
431.12163126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52283996310007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33556940833333304

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212674400833023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2477642705412846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988040959887

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
102.49309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$