118
  Mrv0541 02231214272D          

 27 29  0  0  1  0            999 V2000
    6.3238    1.4141    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.9010    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515    0.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    2.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6321    0.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1159    0.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    2.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
 16  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 27  1  0  0  0  0
 24 10  1  6  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   1   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=C(N)N=CN=C12

> <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)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37055337429547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
399.145063566

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H23N6O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.323736887411236

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
399.445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.44425067645944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.705726717875554

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380956786056

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000002

> <JCHEM_REFRACTIVITY>
96.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00118

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
S-Adenosylmethionine

> <SYNONYMS>
Acylcarnitine; AdoMet; S-adenosyl-L-methionine; SAM

> <BRANDS>
Sam-Sulfate; SAMe; SAMe Rx-Mood

> <SALTS>
S-Adenosylmethionine butanedisulfonate; S-Adenosylmethionine disulfate ditosylate; S-Adenosylmethionine disulfate monotosylate; S-Adenosylmethionine disulfate tosylate; S-Adenosylmethionine tosylate

$$$$