9875401
  -OEChem-10051721293D

 47 50  0     1  0  0  0  0  0999 V2000
   10.3706    0.0400    0.0934 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -1.1901    0.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.9011   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6550    0.2553    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.4808   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -2.0192   -0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -2.1152    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.1823   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    0.0545    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.1062    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.4881   -0.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4959   -1.0087   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.6071    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.1501   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    1.3024   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467    0.0871    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    1.2819    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -1.0689   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.3375   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.1006    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    1.3060   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8077    0.9980    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586   -1.0445   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017   -1.0151    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.9173    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   -0.2505    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    1.0542    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    1.3169    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    0.1833    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.9839   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -1.4411   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7492   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.6503    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.0122    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    1.8283    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7345    1.8919   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -2.0171   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    2.3146   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -2.0655    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    2.2505   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.8809    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3127    1.9346    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    0.4428    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250   -1.4956   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627   -1.6259    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    1.8199    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3939    2.2907    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

> <INCHI_KEY>
KGFYHTZWPPHNLQ-AWEZNQCLSA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.881

> <EXACT_MASS>
435.065569098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5066661037456103e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38696788829171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.8976447186666672

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.604493846263564

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.7437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$