C4M
  Mrv0541 02241213292D          

 29 30  0  0  0  0            999 V2000
   -4.0404   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    0.7472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    0.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9609    1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753    0.7472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6753   -0.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 28  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  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
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07527

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE

$$$$