Mrv0541 02241222232D          

 63 65  0  0  1  0            999 V2000
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   29.2586   -6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0869   -5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3724   -6.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5586   -1.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0836   -1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7336   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6593   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3817   -0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3737   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6593   -2.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2022   -0.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0882   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3738   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0882   -2.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8026   -1.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6876   -6.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9757   -5.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02180

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
DUAFKXOFBZQTQE-QSGBVPJFSA-N

> <FORMULA>
C35H62N7O17P3S

> <MOLECULAR_WEIGHT>
977.89

> <EXACT_MASS>
977.313573819

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9551811461944544

> <JCHEM_AVERAGE_POLARIZABILITY>
97.96843974914619

> <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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.47494630476507155

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.921927296988387

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723845

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
227.4459

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02180

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myristoyl-Coa

$$$$