B32
  Mrv0541 02241213252D          

 36 38  0  0  0  0            999 V2000
    7.5269    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.1178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5149    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2344   -1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9900   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8874   -0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    1.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  6  0  0  0
 14 16  1  0  0  0  0
 14 33  1  1  0  0  0
 15 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  1  0  0  0
 16 34  1  6  0  0  0
 18 19  1  1  0  0  0
 18 35  1  6  0  0  0
 20 18  1  0  0  0  0
 20 36  1  1  0  0  0
 20 21  1  6  0  0  0
 21 25  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07413

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CSCCNCCCCCCCCCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

> <INCHI_KEY>
CJIJFWHOTNCRDA-WGQQHEPDSA-N

> <FORMULA>
C22H38N6O3S

> <MOLECULAR_WEIGHT>
466.641

> <EXACT_MASS>
466.272609802

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0075446004635036

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59946443645606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.7587294396666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013036408697008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473910734505438

> <JCHEM_PKA_STRONGEST_BASIC>
10.164480376016872

> <JCHEM_POLAR_SURFACE_AREA>
131.34

> <JCHEM_REFRACTIVITY>
128.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-S-[2-(decylamino)ethyl]-5'-thioadenosine

$$$$