Mrv1909 12021923392D          

 59 61  0  0  0  0            999 V2000
    6.5586    2.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7185    2.7248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    1.7020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    1.8489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962    1.4504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700    2.9566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    1.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2353    0.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2716    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3292    0.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3307    3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    2.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    2.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    2.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952    3.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766   -0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766   -2.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -0.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -1.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -3.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    1.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    1.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0181    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5042    0.6610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2338    1.0713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0204   -0.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5655    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0572   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0572   -1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.3221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3014    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4863   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9800    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2147   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3288   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  6  0  0  0
  4 21  2  0  0  0  0
  5 55  1  0  0  0  0
  6 55  1  0  0  0  0
  7 55  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 32  9  1  6  0  0  0
 33 10  1  6  0  0  0
 11 36  1  0  0  0  0
 15 42  1  0  0  0  0
 41 18  1  6  0  0  0
 22 47  2  0  0  0  0
 23 50  2  0  0  0  0
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 35 25  1  1  0  0  0
 25 37  1  0  0  0  0
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 26 38  2  0  0  0  0
 26 39  1  0  0  0  0
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 28 46  2  0  0  0  0
 29 43  1  0  0  0  0
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 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  1  0  0  0
 37 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01969

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC(=O)C(F)(F)F)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
XDIQTPZOIIYCTR-GRFIIANRSA-N

> <FORMULA>
C24H37F3N7O17P3S

> <MOLECULAR_WEIGHT>
877.569

> <EXACT_MASS>
877.113157634

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.79665356822305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-4.890732237628408

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969559912

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565644342204

> <JCHEM_PKA_STRONGEST_BASIC>
4.887051974285092

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
178.18470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01969

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroacetonyl coenzyme A

$$$$