MBS
  Mrv0541 02231217402D          

 29 30  0  0  0  0            999 V2000
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   -4.2997   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7273   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.6975    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  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 29  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04416

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1

> <INCHI_KEY>
QJKGJGURDPRKGW-LJQANCHMSA-N

> <FORMULA>
C20H21NO6S

> <MOLECULAR_WEIGHT>
403.449

> <EXACT_MASS>
403.108958099

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0004833284950023

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38526605901703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methoxy-2-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}hex-4-ynoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.697976035

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.19824735273586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.175516732635901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096637904049776

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
104.90380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04416

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid

$$$$