4369
  -OEChem-10051721213D

 48 50  0     0  0  0  0  0  0999 V2000
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    4.7549   -0.3925    1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -2.6205   -0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.5773   -2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    3.1022   -1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    4.2056    0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -1.5398    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.9157    0.4177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.0072   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.1440   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.1149    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.0730   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.6871    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.7150    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.5829   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    2.4657   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.0833   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -2.0680    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -1.0685   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.0533    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.5534    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.3885    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.8404    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   -0.4970   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    2.0002    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509    0.6627   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    1.9113   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.1815   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -0.1111   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -0.0741    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.1381    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.9977   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    1.0029   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.4260    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.7629    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -1.7931    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.4562    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.7103   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -2.4667    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.4736    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.6961   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -2.4332    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    3.9921    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.9354    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442   -1.4682   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    2.9723    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3411    0.5935   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    2.8143   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
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  2 13  1  0  0  0  0
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 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

> <INCHI_KEY>
ARIRIZBKMKMEBD-UHFFFAOYSA-N

> <FORMULA>
C19H21NO6S

> <MOLECULAR_WEIGHT>
391.438

> <EXACT_MASS>
391.108958099

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012773057215292106

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46866542284533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5602357079999996

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239594887512883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142691001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5657924918251678

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
98.78929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$