Mrv1909 12152018052D          

 30 34  0  0  1  0            999 V2000
    2.5077    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5429   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5141   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.3980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2932    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    1.7960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4880    2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    1.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0379    1.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0085    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    2.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.6168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8064    0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2462    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    2.4012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 16 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16097

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H]([C@@H]2C)N1CCS(=O)(=O)CC1)O4

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1

> <INCHI_KEY>
FDMUNKXWYMSZIR-NQWKWHCYSA-N

> <FORMULA>
C19H31NO6S

> <MOLECULAR_WEIGHT>
401.52

> <EXACT_MASS>
401.187208896

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1510757557825906e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25487360889682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.207368856333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0611091271025184

> <JCHEM_POLAR_SURFACE_AREA>
74.3

> <JCHEM_REFRACTIVITY>
97.2379

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16097

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Artemisone

> <SYNONYMS>
Artemifone; Artemisone

$$$$