Mrv0541 02231215542D          

 32 34  0  0  1  0            999 V2000
   -9.7418   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954   -1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6350   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8280   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2760   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4690   -3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5309   -4.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3379   -4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5928   -5.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8899   -3.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    0.8896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0260    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02026

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=COC2=C1C(N)=NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)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-/m1/s1

> <INCHI_KEY>
InChIKey=WXINNGCGSCFUCR-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3141357482252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
442.160082466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N6O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.5832459415241503

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
442.4253

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.912811623110837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.218249005139688

> <JCHEM_PKA_STRONGEST_BASIC>
4.479444198828971

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02026

> <DRUG_GROUPS>
experimental

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

$$$$