Mrv1652306071719312D          

 40 41  0  0  0  0            999 V2000
   -1.9556    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -0.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8135   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5279   -0.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2424   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9569   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0990   -1.3644    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  6  0  0  0
 32 38  1  1  0  0  0
 31 39  1  1  0  0  0
 30 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002433

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O.COC1=CC(NCC2=CC=C3N=C(N)N=C(N)C3=C2C)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1

> <INCHI_KEY>
ZCJXQWYMBJYJNB-LRDBBFHQSA-N

> <FORMULA>
C25H33N5O10

> <MOLECULAR_WEIGHT>
563.564

> <EXACT_MASS>
563.222742283

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2955362599902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid; 5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2781130193333325

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.038573321274995

> <JCHEM_PKA_STRONGEST_BASIC>
7.539544844201364

> <JCHEM_POLAR_SURFACE_AREA>
117.54

> <JCHEM_REFRACTIVITY>
107.69799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldehydo-D-glucuronic acid trimetrexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002433

> <NAME>
Trimetrexate glucuronate

> <DRUG_DRUGBANK_ID>
DB01157

> <DRUG_NAME>
Trimetrexate

> <CAS_NUMBER>
82952-64-5

> <UNII>
L137U4A79K

$$$$