11840906
  -OEChem-03251823073D

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    2.6194   -3.1062    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@H](COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)CC1C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21?,22-/m0/s1

> <INCHI_KEY>
BUCZDJYEOAQTHL-KEKNWZKVSA-N

> <FORMULA>
C25H22N4O

> <MOLECULAR_WEIGHT>
394.4684

> <EXACT_MASS>
394.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.235968276689476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(3H-indol-3-yl)-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.9900590766666664

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150124693025955

> <JCHEM_PKA_STRONGEST_BASIC>
9.529598092900386

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
119.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(3H-indol-3-yl)-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$