792
  Mrv0541 02241213172D          

 31 33  0  0  0  0            999 V2000
    2.2823    4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.1863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -3.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -5.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -6.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.0512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1342    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  2  0  0  0  0
  3 23  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 20  7  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 31  1  1  0  0  0
 26 28  1  0  0  0  0
 27  7  1  0  0  0  0
 29 26  2  0  0  0  0
 30  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07233

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1

> <INCHI_KEY>
SFVPXERGVLDWIS-OAQYLSRUSA-N

> <FORMULA>
C22H22N2O5S

> <MOLECULAR_WEIGHT>
426.485

> <EXACT_MASS>
426.124942514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001943928886121

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82654297899896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.025051825666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.419870252770922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269046744483548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9256521530246005

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
113.98199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan

$$$$