5326924
  -OEChem-10051720423D

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M  END
> <DATABASE_ID>
DB04790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC(=CC=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
IBIUTOFGXGGVKQ-XMTFNYHQSA-N

> <FORMULA>
C20H22N4O4

> <MOLECULAR_WEIGHT>
382.4131

> <EXACT_MASS>
382.164105212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9998234239768269

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73633559337071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.45198602434345

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$