25271580
  -OEChem-10051721023D

 45 46  0     1  0  0  0  0  0999 V2000
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    2.4044   -2.5879    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -3.3865   -1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.1402    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    0.1573   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.0154   -0.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    1.4035   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    2.7990   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.2690   -0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5165    2.8552    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    3.8474   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    0.4924    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.6451   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.7748   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -0.9830    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.5807    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.2427   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.4508    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -0.0287    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    1.2813   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -0.8063    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    1.8137   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087   -0.2739    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    1.0361    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    1.4465   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.1641   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    3.0659    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    0.1940    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.0130   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    2.5422    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    2.2140    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    3.8746    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    3.6520   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398    3.8492   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    4.8515   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.2795   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7121    0.0613    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    1.3013    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    1.9012   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1383    1.4506    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
FBSVJQQVDISETN-QGZVFWFLSA-N

> <FORMULA>
C18H21NO4S

> <MOLECULAR_WEIGHT>
347.429

> <EXACT_MASS>
347.119128855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0003866860450967

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059754249348956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[1,1'-biphenyl]-4-sulfonamido}-4-methylpentanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.7510357203333338

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.18276674725399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4304841100274177

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.50090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$