6323520
  -OEChem-10051719523D

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    0.1669   -0.7783   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1

> <INCHI_KEY>
BHJAPJNOACHPNI-CHWSQXEVSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.424

> <EXACT_MASS>
455.155331439

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.983655283290987

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85962043725188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(6aS)-3-amino-1-oxo-1H,4H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.8428498273530294

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.097727002834997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.368802415745612

> <JCHEM_PKA_STRONGEST_BASIC>
5.210633988699705

> <JCHEM_POLAR_SURFACE_AREA>
190.01999999999995

> <JCHEM_REFRACTIVITY>
123.22029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$