445579
  -OEChem-10051720163D

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    4.2073   -0.4393   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.6832    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=CC(=C2)C(=O)NCC2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1

> <INCHI_KEY>
FSMWGHKWKYCPKE-QTVCLEQKSA-N

> <FORMULA>
C20H23NO7

> <MOLECULAR_WEIGHT>
389.3991

> <EXACT_MASS>
389.147452095

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.329761954195295e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93308146882717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.20040187833333326

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.178835810407866

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198145507889276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1366750676397543

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
98.77100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$