24978486
  -OEChem-10051721063D

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M  END
> <DATABASE_ID>
DB07643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
XVLUVRFYGVJKGJ-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O

> <MOLECULAR_WEIGHT>
432.346

> <EXACT_MASS>
431.127965797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5448172589769704

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2702559604505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292878829314

> <JCHEM_PKA_STRONGEST_BASIC>
7.802921665610075

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
119.41529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$