Mrv0541 02231216072D          

 49 55  0  0  1  0            999 V2000
    1.9067   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -3.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4172   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -5.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2422   -5.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6547   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -8.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -4.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4617   -4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -3.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2624   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216   -3.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8752   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4273   -3.9477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0148   -4.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3503   -5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078   -4.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5947   -5.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2478   -3.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7998   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535   -4.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4053   -2.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9574   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8262   -2.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -3.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6227   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  1  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 33 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02323

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1

> <INCHI_KEY>
InChIKey=CKSDYJASHNGOOS-YNUFDGECSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
76.91489719965905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
677.378849011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H51N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.920288962666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
677.8301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459861104297868

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323852051022902

> <JCHEM_PKA_STRONGEST_BASIC>
4.988440267608492

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
182.55310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
EM-1745

$$$$