Mrv0541 02231220522D          

 50 52  0  0  0  0            999 V2000
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   16.0911   -6.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2332   -8.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2319  -13.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -11.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201  -13.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6622  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2345   -8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056  -14.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9490  -10.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911   -7.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766   -8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608  -14.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043  -15.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766  -13.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174  -15.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201  -11.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029  -16.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753  -15.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -15.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187  -14.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911  -13.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5201  -10.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174  -15.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   -9.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8056  -11.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2345   -9.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911   -8.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
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  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
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 43 46  1  0  0  0  0
 47 50  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006826

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)

> <INCHI_KEY>
RXWVHRYZTWZATH-UHFFFAOYSA-N

> <FORMULA>
C29H37N9O12

> <MOLECULAR_WEIGHT>
703.6572

> <EXACT_MASS>
703.256167693

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
67.80827748604628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-6.122362508375058

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.182475864703078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0650843212739742

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846826310688993

> <JCHEM_POLAR_SURFACE_AREA>
340.0699999999998

> <JCHEM_REFRACTIVITY>
177.56219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-4-carboxybutanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006826

> <GENERIC_NAME>
Tetrahydrofolyl-[Glu](n)

> <SYNONYMS>
Tetrahydrofolyl-[Glu](n+1); Tetrahydropteroyl-[gamma-Glu]n; Tetrahydropteroyl-[gamma-Glu]n+1; THF-L-Glutamic acid; THF-polyglutamate

$$$$