Mrv1909 12201919052D          

 56 58  0  0  0  0            999 V2000
   -5.9653    2.7368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    1.7141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    1.8609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    3.2262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821    0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760    0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    3.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531    2.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    2.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    2.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -0.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -2.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330   -1.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    1.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7509    0.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4806    1.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2672    0.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8124    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5483    2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    2.4055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0648    2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4615   -3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5756   -3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  6  0  0  0
  2 16  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  6  0  0  0
  3 19  2  0  0  0  0
  4 51  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 39 14  1  6  0  0  0
 18 44  2  0  0  0  0
 20 48  2  0  0  0  0
 21 52  1  0  0  0  0
 22 52  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 45  1  0  0  0  0
 26 43  1  0  0  0  0
 26 45  2  0  0  0  0
 27 43  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 55  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03182

> <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])CC[C@@H](F)C(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15-,16-,17+,21-/m1/s1

> <INCHI_KEY>
JYRBBNPCUSRRNJ-BHVPBDGNSA-N

> <FORMULA>
C23H37FN7O18P3

> <MOLECULAR_WEIGHT>
811.5

> <EXACT_MASS>
811.139196536

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.953843478069205

> <JCHEM_AVERAGE_POLARIZABILITY>
68.72666806330635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-6.362738908211877

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.917865096207379

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8253889691057162

> <JCHEM_PKA_STRONGEST_BASIC>
4.925034043546213

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
165.56080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03182

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Fluoro-carboxymethyldethia coenzyme A complex

$$$$