17756743
  -OEChem-10051720593D

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    0.5502   -3.3080    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0086    1.2740    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTILEOLOGGMFCS-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$