C3M
  Mrv0541 02241213292D          

 28 30  0  0  0  0            999 V2000
   -1.8021   -0.4227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5166    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.8148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0876    1.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    0.8148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.4023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07522

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

$$$$