121305180
  -OEChem-11302213233D

 61 64  0     0  0  0  0  0  0999 V2000
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    6.5704    1.6959   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NC1CCN(CC1)C1=CC(NCC2=CC=C(Cl)C=C2)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)

> <INCHI_KEY>
QVXSJSXAVQJXOV-UHFFFAOYSA-N

> <FORMULA>
C25H31ClN4

> <MOLECULAR_WEIGHT>
423.0

> <EXACT_MASS>
422.2237247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000225098002567

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18044938354235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.332415618333335

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.612388544294625

> <JCHEM_POLAR_SURFACE_AREA>
40.190000000000005

> <JCHEM_REFRACTIVITY>
128.2946

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$