49843471
  -OEChem-10051722483D

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    3.1634   -0.9552   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5143   -0.1519    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.7609   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.8628    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.3334    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.2369   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8375    1.6661    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2385    1.4717    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

> <INCHI_KEY>
IHAXLPDVOWLUOS-UHFFFAOYSA-N

> <FORMULA>
C24H19FN2O3

> <MOLECULAR_WEIGHT>
402.425

> <EXACT_MASS>
402.137970643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33017089917256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[8-fluoro-2-(naphthalene-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl]acetic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.659499583000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928984430136127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3390514995432081

> <JCHEM_POLAR_SURFACE_AREA>
62.540000000000006

> <JCHEM_REFRACTIVITY>
111.57429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-fluoro-2-(naphthalene-1-carbonyl)-1H,3H,4H-pyrido[4,3-b]indol-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$