Mrv1909 11231916142D          

 58 60  0  0  0  0            999 V2000
    6.6010    2.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761    2.7248    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.7020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.8489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929    0.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2868    0.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883    3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639    2.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    2.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    2.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -2.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -0.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4438   -1.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -3.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    1.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    1.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4618    0.6610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1914    1.0713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9780   -0.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5231    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148   -1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.3221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2590    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4438   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    2.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9376    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2864   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1723   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  6  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  1  0  0  0
  4 18  2  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 15  1  6  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 54  1  0  0  0  0
 22 54  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 44  1  0  0  0  0
 26 41  1  0  0  0  0
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 27 41  1  0  0  0  0
 27 55  1  0  0  0  0
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 28 57  1  0  0  0  0
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 29 49  1  0  0  0  0
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 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 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 38 43  1  0  0  0  0
 39 45  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 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03117

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1

> <INCHI_KEY>
YLEVKEKTOJAHCY-UQCJFRAESA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.17334021919052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(2-{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}ethyl)sulfanyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-5.365820089104091

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.9204701668609755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8256251374103961

> <JCHEM_PKA_STRONGEST_BASIC>
4.984539171774496

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999984

> <JCHEM_REFRACTIVITY>
182.79890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03117

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-carboxypropyl-coenzyme A

$$$$