24963035
  -OEChem-10051720563D

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M  END
> <DATABASE_ID>
DB07088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1

> <INCHI_KEY>
ZWXWAYUCJVQHOR-KRWDZBQOSA-N

> <FORMULA>
C20H28N4O3

> <MOLECULAR_WEIGHT>
372.4613

> <EXACT_MASS>
372.216140782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999671201377875

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35878050902611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7550562339999995

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.771752416586448

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.364907140569247

> <JCHEM_PKA_STRONGEST_BASIC>
11.483626367772013

> <JCHEM_POLAR_SURFACE_AREA>
108.50999999999999

> <JCHEM_REFRACTIVITY>
113.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$