446605
  -OEChem-10051719413D

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M  END
> <DATABASE_ID>
DB01745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1

> <INCHI_KEY>
JJLGQWCKMHPBEB-DEOSSOPVSA-N

> <FORMULA>
C27H30N4O5S

> <MOLECULAR_WEIGHT>
522.616

> <EXACT_MASS>
522.19369078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990116773025525

> <JCHEM_AVERAGE_POLARIZABILITY>
54.561028175797304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8994950697356443

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.553040581713113

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019778340723764

> <JCHEM_PKA_STRONGEST_BASIC>
11.471687593650357

> <JCHEM_POLAR_SURFACE_AREA>
142.64999999999998

> <JCHEM_REFRACTIVITY>
151.19939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$