Mrv0541 02231217442D          

 54 56  0  0  1  0            999 V2000
    1.5180    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.0648    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6456    0.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8176    0.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6466    2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -2.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -3.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -4.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6732   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7585    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1851    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04524

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17+,18-,19-,23+/m0/s1

> <INCHI_KEY>
InChIKey=LTYOQGRJFJAKNA-IJCONWDESA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18813535551466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
853.115602295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38N7O19P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-{3-[(2R)-3-[({[({[(2S,3R,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]-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.088150715512456

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
853.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.82878881882794

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8247497868897522

> <JCHEM_PKA_STRONGEST_BASIC>
4.97066463112549

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
178.55210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonyl-Coenzyme A

$$$$