46936680
  -OEChem-10051720163D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.5921   -0.6578   -2.1038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    2.9084    1.9492 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -3.7219    0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5489    2.4259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.3426   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    0.6484   -1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.0655    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.2032   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.7757    0.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.2246    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -1.8436   -0.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6064   -1.5317   -0.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7827   -1.3091   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -1.1386   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.5831    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.1664   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -2.5211    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.7737   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.6813    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    2.0495    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.2658   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.6617    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    3.0806   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    3.6107   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.5769    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    1.6479   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -2.8519   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -1.6009   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -2.0130    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.0657   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.3482   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -0.0408    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -1.4785   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -1.8094   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -2.1216    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    1.8250    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    2.7728   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.0123   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -2.6469    3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    3.9958   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    3.9119    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    2.3302   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.0246    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    1.5703   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
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  5 26  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@]1([H])NC(C(O)=O)=C(CC(=O)OC)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1

> <INCHI_KEY>
UUWFGEKEQSCSMB-IAQYHMDHSA-N

> <FORMULA>
C16H18N2O6S2

> <MOLECULAR_WEIGHT>
398.454

> <EXACT_MASS>
398.060627698

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9883669161322715

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43852343904542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.13423536733333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.124831858668491

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071059962862519

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5285984745640913

> <JCHEM_POLAR_SURFACE_AREA>
121.80000000000001

> <JCHEM_REFRACTIVITY>
96.0557

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$