448123
  -OEChem-10051720523D

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M  END
> <DATABASE_ID>
DB06865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=CC(=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1

> <INCHI_KEY>
ZSRRBAKATXAISL-LMNJBCLMSA-N

> <FORMULA>
C22H26N2O4

> <MOLECULAR_WEIGHT>
382.4528

> <EXACT_MASS>
382.18925733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027475959725491187

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39786055459609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.0450280014097126

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.90309244211829

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.222690516001636

> <JCHEM_PKA_STRONGEST_BASIC>
12.875129552509836

> <JCHEM_POLAR_SURFACE_AREA>
127.63000000000001

> <JCHEM_REFRACTIVITY>
117.524

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$