5497056
  -OEChem-10051720343D

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M  END
> <DATABASE_ID>
DB04424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1

> <INCHI_KEY>
XFKVLKLCLYJKNF-MZNJEOGPSA-N

> <FORMULA>
C27H30N4O3

> <MOLECULAR_WEIGHT>
458.5521

> <EXACT_MASS>
458.231790846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9941721106195751

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48981835803818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R)-3-{[3'-(aminomethyl)-[1,1'-biphenyl]-4-yl]formamido}-2-[(3-carbamimidoylphenyl)methyl]butanoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.139848489666666

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000378719844552

> <JCHEM_PKA_STRONGEST_BASIC>
11.460521166147142

> <JCHEM_POLAR_SURFACE_AREA>
131.29000000000002

> <JCHEM_REFRACTIVITY>
144.5576

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$