Mrv0541 02231219122D          

 34 36  0  0  0  0            999 V2000
   11.7507  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -12.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7507  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -12.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358  -11.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807  -11.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207  -13.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6107  -12.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055  -14.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -12.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -12.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1744  -11.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594  -10.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893  -11.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876  -10.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6029  -11.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5977  -10.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6011  -12.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349  -11.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6047   -9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   -8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8968   -8.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001534

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC2=C(N(C=N)C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)

> <INCHI_KEY>
YCWUVLPMLLBDCU-UHFFFAOYSA-N

> <FORMULA>
C20H24N8O6

> <MOLECULAR_WEIGHT>
472.4546

> <EXACT_MASS>
472.18188054

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.05771689075006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-3.7565652768720494

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.944706211888484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.856143553781271

> <JCHEM_PKA_STRONGEST_BASIC>
6.042592508856188

> <JCHEM_POLAR_SURFACE_AREA>
222.32999999999996

> <JCHEM_REFRACTIVITY>
139.53200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001534

> <GENERIC_NAME>
5-Formiminotetrahydrofolic acid

> <SYNONYMS>
5-formimidoyltetrahydrofolate; 5-formiminotetrahydrofolate

$$$$