Mrv1909 02072015412D          

 27 29  0  0  0  0            999 V2000
    2.9475    0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4325    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -2.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9475    2.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2919   -2.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9274   -2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.0633    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.3749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7229    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.8525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  19   1  27  -1
M  END
> <DATABASE_ID>
DB00118

> <DATABASE_NAME>
drugbank

> <SMILES>
C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-AIRLBKTGSA-N

> <FORMULA>
C15H22N6O5S

> <MOLECULAR_WEIGHT>
398.44

> <EXACT_MASS>
398.137239006

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.004396401498243

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26098478969112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-5.318677759807232

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657594088

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7035398838473055

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366136255632

> <JCHEM_POLAR_SURFACE_AREA>
185.46

> <JCHEM_REFRACTIVITY>
107.07199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00118

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00052

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Ademetionine

> <SYNONYMS>
Ademetionine; AdoMet; L-S-Adenosylmethionine; S-Adenosylmethionine; SAM; SAM-e; SAMe

> <INTERNATIONAL_BRANDS>
Donamet; Sam-Sulfate; SAMe; SAMe Rx-Mood

> <SALTS>
Ademetionine butanedisulfonate; Ademetionine disulfate ditosylate; Ademetionine disulfate monotosylate; Ademetionine disulfate tosylate; Ademetionine tosylate

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