Mrv1909 11152222532D          

 33 36  0  0  1  0            999 V2000
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   -8.8681    4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4556    3.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6306    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931    4.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    4.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    2.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2295    6.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3428    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4556    4.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17113

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N3CN(CC3CN2)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1

> <INCHI_KEY>
QYNUQALWYRSVHF-ABLWVSNPSA-N

> <FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.447

> <EXACT_MASS>
457.170981489

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9150678722292203

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76147468156661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.41796263533333344

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.103205544900046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.242509443051415

> <JCHEM_PKA_STRONGEST_BASIC>
0.6887026346662894

> <JCHEM_POLAR_SURFACE_AREA>
189.69

> <JCHEM_REFRACTIVITY>
123.95659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N--L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17113

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Folitixorin

> <SYNONYMS>
5,10-methylene-(6rs)-tetrahydrofolic acid; 5,10-methylene-5,6,7,8-tetrahydrofolic acid; 5,10-methylenetetrafolate; 5,10-methylenetetrahydrofolic acid; Folic acid, tetrahydro-n5,n10-methylene-; L-glutamic acid, n-(4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9h)-yl)benzoyl)-; N5,n10-methylene-5,6,7,8-tetrahydrofolic acid; N5,n10-methylenetetrahydrofolic acid; N5,n10-methylenetetrahydropteroylglutamic acid

$$$$