4369434
  -OEChem-10051721063D

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M  END
> <DATABASE_ID>
DB07647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

> <INCHI_KEY>
VBASHTSSQNDDAS-CQSZACIVSA-N

> <FORMULA>
C21H20N4O

> <MOLECULAR_WEIGHT>
344.4097

> <EXACT_MASS>
344.163711282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6698401990191252

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687953493472584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5241200216666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.280554115964161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.276345714523519

> <JCHEM_PKA_STRONGEST_BASIC>
6.309161529065248

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
105.12970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$