447227
  -OEChem-12241908593D

 38 37  0     1  0  0  0  0  0999 V2000
    5.3829   -0.8503    1.6570 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.6337    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -2.8998   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    1.7765    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.6227   -1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.6689   -0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.2498    0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -1.1650    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    0.3184   -0.3118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1372   -1.5438   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -1.4267    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.0758   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.3355    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    2.5919   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.8912    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.8599   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.7077   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -1.2794    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.4643   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.4194   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -0.9273   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.8549    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -1.1730    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -2.4850    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -1.8613   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -3.1354   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -1.9362   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    1.2433   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    0.6707    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0957   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    3.3483    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -2.9466    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    1.3816    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.6375    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.5249    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.9961   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.0373   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -1.6801    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 38  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CCC(=O)N([H])\C=C/S)C(=O)[C@H](O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1

> <INCHI_KEY>
GVPONLWGQFZYSV-UDIARPCQSA-N

> <FORMULA>
C11H20N2O4S

> <MOLECULAR_WEIGHT>
276.353

> <EXACT_MASS>
276.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03311184188496163

> <JCHEM_AVERAGE_POLARIZABILITY>
28.751444170511604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(1Z)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide

> <JCHEM_LOGP>
-1.587570335666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675932838559229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.465422196170163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632486214

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
70.12030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$