Mrv1652305271900272D          

 50 52  0  0  0  0            999 V2000
   19.5156   -3.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0990   -6.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3770   -4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9445   -3.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6924  -12.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0962   -5.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9636   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5411  -10.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -11.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9509   -5.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3924   -8.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603  -11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6927  -12.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644  -13.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499  -12.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -12.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5164  -13.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2347   -4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3893   -7.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9731  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   -5.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6733   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9700  -10.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6702   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6828   -9.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9767  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2316   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1022   -7.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6891  -11.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6797   -8.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5442  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7788  -13.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1153  -10.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  2  0  0  0  0
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 45 50  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001902

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=NC(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)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N9O12/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/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)

> <INCHI_KEY>
WOLQREOUPKZMEX-UHFFFAOYSA-N

> <FORMULA>
C29H33N9O12

> <MOLECULAR_WEIGHT>
699.6254

> <EXACT_MASS>
699.224867565

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38399612500639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.632739458357009

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4441699685836737

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.978248041618844

> <JCHEM_PKA_STRONGEST_BASIC>
2.080712256043563

> <JCHEM_POLAR_SURFACE_AREA>
341.7899999999999

> <JCHEM_REFRACTIVITY>
167.18679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001902

> <GENERIC_NAME>
Pteroyltriglutamic acid

> <SYNONYMS>
Folic acid diglutamate; N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid; N-[N-(N-pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-Glutamic acid; N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-Glutamic acid; Pteropterin; Pteroyl-gamma-triglutamic acid; Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid; Pteroyltri-gamma-L-glutamic acid; Pteroyltriglutamic acid

$$$$