Mrv0541 02241222232D          

 57 59  0  0  1  0            999 V2000
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   27.8783   -4.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2278   -1.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5554   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02910

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC(=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
KQMZYOXOBSXMII-CECATXLMSA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9551811461944544

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11658747842634

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-3.1423582947650726

> <ALOGPS_LOGS>
-2.41

> <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>
199.8399

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02910

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octanoyl-Coenzyme A

$$$$