Mrv0541 05031423372D          

 33 35  0  0  1  0            999 V2000
   -0.4599    6.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    5.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    5.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    6.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    6.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    5.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0061    8.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2854    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    5.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    6.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1786    6.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    7.0096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6399    7.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8460    7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4249    6.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    6.4667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6836    5.7766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5997    6.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7598    7.9634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    7.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    6.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    7.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    7.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    5.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    6.1891    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    6.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    6.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    7.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    7.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  5  7  1  4  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  1  1  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  2  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
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 24 10  2  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 18 25  1  1  0  0  0
 14 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29  8  1  0  0  0  0
 29 11  1  0  0  0  0
 12 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 18 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02844

> <DATABASE_NAME>
drugbank

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

> <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)/t12-,14-,15-,18-/m1/s1

> <INCHI_KEY>
SUUGLGYBZXSJAA-SCFUHWHPSA-N

> <FORMULA>
C18H29N7O3S

> <MOLECULAR_WEIGHT>
423.533

> <EXACT_MASS>
423.205258519

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.004592243305089

> <JCHEM_AVERAGE_POLARIZABILITY>
45.726011149695864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.012600700922516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474525701572299

> <JCHEM_PKA_STRONGEST_BASIC>
10.303504083019826

> <JCHEM_POLAR_SURFACE_AREA>
171.34999999999997

> <JCHEM_REFRACTIVITY>
114.70699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02844

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00386

> <DRUG_GROUPS>
experimental

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

$$$$