GG1
  Mrv0541 02241213402D          

 32 35  0  0  0  0            999 V2000
   -1.1006   -2.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -2.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -2.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  4  6  1  0  0  0  0
  5 15  3  0  0  0  0
  5  6  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 28  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  2  0  0  0  0
 13 21  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07827

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N(CC2=CC=C(C=C2)C(O)=O)C(=O)C2=C1C=CC(=C2)C#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

> <INCHI_KEY>
FLTYDFYSVZBKOB-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O4

> <MOLECULAR_WEIGHT>
424.448

> <EXACT_MASS>
424.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988395360380424

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68184709547238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.782383759

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065135933798294

> <JCHEM_PKA_STRONGEST_BASIC>
-7.44645745774806

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
119.02660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

$$$$