
  Mrv0541 02241222242D          

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   19.7191   -6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3691   -1.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191   -1.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5441   -2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1941   -1.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1941   -2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5441   -1.9789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1941   -1.9789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6025   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1571   -3.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3321   -3.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1571   -4.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1198   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8342   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1198   -2.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6627   -0.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5487   -1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8343   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5487   -2.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2631   -1.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000284

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(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-/m1/s1

> <INCHI_KEY>
LTYOQGRJFJAKNA-DVVLENMVSA-N

> <FORMULA>
C24H38N7O19P3S

> <MOLECULAR_WEIGHT>
853.58

> <EXACT_MASS>
853.115602295

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
74.6761276796921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.0881507155124535

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8287888188279324

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8247497868897522

> <JCHEM_PKA_STRONGEST_BASIC>
4.97066463112549

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
178.55210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
