447767
  -OEChem-10051720323D

 53 58  0     0  0  0  0  0  0999 V2000
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    1.1654    2.0135    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -2.0804    1.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    1.1516   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    0.5351    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.5304   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    0.2876    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.1703   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.0444    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    3.0862   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -1.0154    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.0875   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313    0.6464    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    0.3942   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    2.0188   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -1.9751    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -2.1370   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.3211    3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.6639   -3.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -1.6194    2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -1.9173   -3.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.9780   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -0.2278   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    1.2089    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.2205   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -0.9647    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.2391    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -2.5274   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.0303    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    1.9631   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -0.0980   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.1078    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    3.3629   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    2.0125   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    1.5616    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.1966    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    3.7007   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7458    1.6485    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.3669   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -2.9805    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -3.1090   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   -0.0683    4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.5102   -4.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -2.3557    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -2.7241   -3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.4023   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    2.1524    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2781   -3.0452   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   -2.1827    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -3.9782    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2

> <INCHI_KEY>
YYMZSGIXLQPFAC-UHFFFAOYSA-N

> <FORMULA>
C26H23N3O

> <MOLECULAR_WEIGHT>
393.4803

> <EXACT_MASS>
393.184112373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6198323198815642

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28503262302977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(9H-fluoren-9-yl)piperazine-1-carbonyl]-1H-indole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.399812664333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.542997452545656

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.905415045651317

> <JCHEM_PKA_STRONGEST_BASIC>
7.212299022739592

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
120.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$