9543486
  -OEChem-10051721043D

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    0.1960   -3.5290   -0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2316   -0.5761    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -2.1574   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.5785    2.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -2.6898    1.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2333   -2.4584    0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6461   -2.3457    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -2.8380    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.6360    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.5136   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.0691    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.0714    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.6118    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -1.5789   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    0.9206   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    2.5012   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    1.9154   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.4988   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.4682   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.6573    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    3.5034   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    0.5706   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    3.6519    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    4.0740    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -3.6186    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3226   -3.7308    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -3.0340    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7013   -3.2497   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2701    0.4820   -2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    2.2281   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7329   -0.4126   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9733    3.8479   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    1.4359   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8766    4.8475    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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  5  9  1  0  0  0  0
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 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1

> <INCHI_KEY>
QSSWSEQPKCCATQ-VQTJNVASSA-N

> <FORMULA>
C20H22N2O3S

> <MOLECULAR_WEIGHT>
370.465

> <EXACT_MASS>
370.13511327

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9887857942035345

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56693125037836

> <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]naphthalene-2-sulfonamide

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.1718091866001004

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.096698947239306

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105388034673219

> <JCHEM_PKA_STRONGEST_BASIC>
8.980095521511586

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
102.51290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$