979
  Mrv0541 02241213202D          

 30 34  0  0  0  0            999 V2000
    1.5887    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    1.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -3.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07297

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCNCC1)NC1=C2C(OC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)

> <INCHI_KEY>
PTILEOLOGGMFCS-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949742302259219

> <JCHEM_AVERAGE_POLARIZABILITY>
44.6365598654744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.340724580666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78924720561848

> <JCHEM_PKA_STRONGEST_BASIC>
9.228613423661333

> <JCHEM_POLAR_SURFACE_AREA>
66.22

> <JCHEM_REFRACTIVITY>
120.94770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE

$$$$