9543487
  -OEChem-10051721043D

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    3.9884    0.5046    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2883   -0.1755    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -1.5004    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)[C@]([H])(O)CNS(=O)(=O)C1=C(C)C=C(OC)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1

> <INCHI_KEY>
HORGTFOBJRCVMO-ZWKOTPCHSA-N

> <FORMULA>
C20H28N2O4S

> <MOLECULAR_WEIGHT>
392.512

> <EXACT_MASS>
392.176978084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9902286904980482

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72607357099544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.7435663026277552

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.096889281869252

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.905707230583312

> <JCHEM_PKA_STRONGEST_BASIC>
9.01147175246925

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
107.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$