3711
  -OEChem-10051719563D

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M  END
> <DATABASE_ID>
DB02504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)

> <INCHI_KEY>
AQEYCNKFBRLUOT-UHFFFAOYSA-N

> <FORMULA>
C21H25N2O5P

> <MOLECULAR_WEIGHT>
416.4074

> <EXACT_MASS>
416.150108432

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0927558388122673

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47116995536349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.582295089

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291379662647554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.809164917777463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5316063906313326

> <JCHEM_POLAR_SURFACE_AREA>
114.78

> <JCHEM_REFRACTIVITY>
111.5947

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$