9951059
  -OEChem-05201911163D

 47 49  0     1  0  0  0  0  0999 V2000
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    1.3034    0.3982   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -0.0539   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.6713   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -0.4649    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.5699   -0.7194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -3.3581    0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.0779    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2865    3.4204   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    2.0996   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    1.0707   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.0559    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -0.3655    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5097    3.2776    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -0.2597    0.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7889   -1.3403    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.9563    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4765   -0.0729   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372   -2.7054    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    2.3139    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    0.0772   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -3.3409    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -4.5221   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    3.6809    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    4.2342   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    3.7107   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1426    0.9205   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.1093   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.5281   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.6530    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    3.0137    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    4.3232    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.1183    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.4395    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -0.9552    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -0.7746    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.8634    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -1.2630   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.1148    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    2.4325    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.4679   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -3.0087    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -5.2277   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15338

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CCCN1C(=O)[C@H](CC1=CSC=N1)NC(=O)[C@H]1NC(=O)O[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)/t9-,10+,12+,13+/m1/s1

> <INCHI_KEY>
WTXWDXWZGJGIHV-URBCHYCLSA-N

> <FORMULA>
C16H22N4O4S

> <MOLECULAR_WEIGHT>
366.44

> <EXACT_MASS>
366.136176378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27926618995123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5S)-5-methyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.01887413233333257

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.982773639551276

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.400349472194947

> <JCHEM_PKA_STRONGEST_BASIC>
2.4555038787431323

> <JCHEM_POLAR_SURFACE_AREA>
100.63000000000001

> <JCHEM_REFRACTIVITY>
89.38829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$