Mrv1652310201623062D          

 46 50  0  0  1  0            999 V2000
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0289   -0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6420   -1.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3565   -1.0846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1850   -0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -1.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -1.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -2.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -3.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -3.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 18 33  1  6  0  0  0
 18 34  1  1  0  0  0
 17 35  1  1  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  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
M  END
> <DATABASE_ID>
DB11966

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2N=CN([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC4=C5C=CC=CC5=CC=C4)[C@@H](O)[C@@]3(C)O)C2=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1

> <INCHI_KEY>
YFXGICNMLCGLHJ-RSKRLRQZSA-N

> <FORMULA>
C30H39N6O9P

> <MOLECULAR_WEIGHT>
658.649

> <EXACT_MASS>
658.251613858

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.9120686026499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylpropyl (2S)-2-[({[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propanoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.076303200999999

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.357027082727122

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234718394345254

> <JCHEM_PKA_STRONGEST_BASIC>
3.468367685333433

> <JCHEM_POLAR_SURFACE_AREA>
202.39999999999998

> <JCHEM_REFRACTIVITY>
165.74799999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylpropyl (2S)-2-({[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy(naphthalen-1-yloxy)phosphoryl}amino)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11966

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986094

$$$$