Mrv0541 05041402002D          

 33 35  0  0  1  0            999 V2000
    2.7991   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -4.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -6.7034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3456   -6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -4.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -3.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -7.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1668   -4.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -5.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -4.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -6.2909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -5.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -3.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -5.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -6.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -5.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -7.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -7.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 13 23  1  1  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
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 27 14  1  0  0  0  0
 28 14  2  0  0  0  0
 29 17  2  0  0  0  0
 30 19  1  0  0  0  0
 31 19  2  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 13 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02026

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=COC2=NC(N)=NC(N)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1

> <INCHI_KEY>
WXINNGCGSCFUCR-ZDUSSCGKSA-N

> <FORMULA>
C20H22N6O6

> <MOLECULAR_WEIGHT>
442.4253

> <EXACT_MASS>
442.160082466

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.983432847475497

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43983378549897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.05779412984391

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.086269864613639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4651955239412047

> <JCHEM_PKA_STRONGEST_BASIC>
5.210383168055247

> <JCHEM_POLAR_SURFACE_AREA>
197.89999999999998

> <JCHEM_REFRACTIVITY>
115.56149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02026

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furo[2,3d]Pyrimidine Antifolate

$$$$