Mrv1909 01172018352D          

 33 35  0  0  0  0            999 V2000
    2.1433    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 20 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05616

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=CC=C(CCC3=CC=C(C=C3)C(=O)NC(CC(=C)C(O)=O)C(O)=O)C=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)

> <INCHI_KEY>
NAWXUBYGYWOOIX-UHFFFAOYSA-N

> <FORMULA>
C23H23N5O5

> <MOLECULAR_WEIGHT>
449.467

> <EXACT_MASS>
449.169918861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2705200547616455

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73320045920586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]phenyl}formamido)-4-methylidenepentanedioic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.41253703878948844

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7899414367228945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3437736057241234

> <JCHEM_PKA_STRONGEST_BASIC>
7.427414251576034

> <JCHEM_POLAR_SURFACE_AREA>
181.51999999999998

> <JCHEM_REFRACTIVITY>
122.52089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05616

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
4'-Methylene-5,8,10-trideazaaminopterin

> <INTERNATIONAL_BRANDS>
M-Trex; MobileTrex

$$$$