Mrv1909 05212117472D          

 44 50  0  0  1  0            999 V2000
    2.5465   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -1.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -1.3705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3635   -0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9569    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    1.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    2.0231    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.3321    2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8967    1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8967    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -0.9716    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.4352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -1.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.4573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605   -0.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9303    2.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6982    3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    2.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    3.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019    2.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    3.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.4132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    2.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 25 24  1  6  0  0  0
 26 25  1  0  0  0  0
 26 13  1  0  0  0  0
 26 27  1  6  0  0  0
 25 11  1  0  0  0  0
 28 22  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 18 31  1  0  0  0  0
 30 33  1  1  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 41 33  1  0  0  0  0
 42 37  1  0  0  0  0
 16 43  1  6  0  0  0
 44 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14722

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@@H]3[C@H](O)[C@@H](CO[P@](S)(=O)O[C@H]2[C@H]1O)O[C@H]3N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41-,42-/m1/s1

> <INCHI_KEY>
IZJJFUQKKZFVLH-YBVMPXGUSA-N

> <FORMULA>
C20H24N10O10P2S2

> <MOLECULAR_WEIGHT>
690.54

> <EXACT_MASS>
690.059353357

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9795395009627699

> <JCHEM_AVERAGE_POLARIZABILITY>
60.548035788535614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,8R,9R,10S,12R,15R,17R,18R)-8,17-bis(6-amino-9H-purin-9-yl)-9,18-dihydroxy-3,12-disulfanyl-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-3,12-dione

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-7.600911529536527

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.6792460107055626

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.30832962599072933

> <JCHEM_PKA_STRONGEST_BASIC>
5.222202540360031

> <JCHEM_POLAR_SURFACE_AREA>
269.22

> <JCHEM_REFRACTIVITY>
148.56140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14722

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ADU-S100

> <SYNONYMS>
ADU-S100 free acid

> <SALTS>
ADU-S100 sodium

$$$$