Mrv0541 02231219232D          

 34 36  0  0  1  0            999 V2000
   25.9773  -12.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204  -12.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334  -13.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -12.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -11.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -15.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -15.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349  -11.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349   -9.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3914  -10.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9869   -9.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7344  -10.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8190  -12.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4473   -9.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204  -10.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204  -10.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059  -11.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2493  -10.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2493  -10.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9869  -11.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349  -12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6769  -11.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7344  -10.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9624  -10.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6769  -12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -12.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1045  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -11.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9624  -12.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334  -12.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -13.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -14.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 26 13  1  6  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002140

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m1/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-ZGTCLIOFSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52787329633016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.8975205784558984

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7631045615370136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2757192798576944

> <JCHEM_PKA_STRONGEST_BASIC>
2.9404495273574884

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.462

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pga

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002140

> <GENERIC_NAME>
Pteroyl-D-glutamic acid

> <SYNONYMS>
Antianemia factor; Apo-folic; Leucovorin; Mission prenatal; Mittafol; MVC plus; N-pteroyl-D-glutamic acid; N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-D-Glutamic acid; Nifolin [denmark]; Novo-folacid; Novofolacid [canada]; Pteroylmonoglutamate; Vitamin B11; Vitaped

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