27200
  -OEChem-10051721243D

 36 36  0     1  0  0  0  0  0999 V2000
   -5.9637    1.9100    0.1616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145   -0.8522   -0.6741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    0.2451   -0.4055 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.2945    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.7081    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    1.5561   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.2235    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.5680   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.1838    0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -0.2786   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6599    0.0222    1.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8026    0.0778    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -1.6451   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.7457    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    0.9509   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.1794    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.6946    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.0020   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953    0.2379   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -0.9639   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.2518    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.4896   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.7175    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.7152   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.7990   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.5102    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.4318    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    1.6074   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -1.3487    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    1.6872   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.2681    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.9452   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -0.6847   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.9697   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -3.5373   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -0.0714    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08621

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(NC(=O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

> <INCHI_KEY>
OTVAEFIXJLOWRX-NXEZZACHSA-N

> <FORMULA>
C12H15Cl2NO5S

> <MOLECULAR_WEIGHT>
356.222

> <EXACT_MASS>
355.004798699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.017475926615495067

> <JCHEM_AVERAGE_POLARIZABILITY>
32.294512015963114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.22097215899999947

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.59548845957634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74990938030785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794850218301497

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
79.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$