Mrv0541 02231216302D          

 29 31  0  0  1  0            999 V2000
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   -7.4179   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.9797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -3.2172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4637   -3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -4.4868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5436   -4.4868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0285   -5.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -3.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5832   -3.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4886   -5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -6.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -4.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -5.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -6.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02844

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCC\C(SC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)=C/CN

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5+/t12-,14-,15+,18+/m0/s1

> <INCHI_KEY>
InChIKey=SUUGLGYBZXSJAA-HRQDUAQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05040237302268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
423.205258519

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29N7O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0311628239999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
423.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.012600701449358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474525714113899

> <JCHEM_PKA_STRONGEST_BASIC>
10.303505985039779

> <JCHEM_POLAR_SURFACE_AREA>
171.35000000000002

> <JCHEM_REFRACTIVITY>
114.707

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-1,8-Diamino-3-Thiooctane

$$$$