21302490
  -OEChem-12231911313D

 57 61  0     1  0  0  0  0  0999 V2000
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    0.4055   -1.4524   -0.5140 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    0.4159    1.2318 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2886   -1.4378   -1.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7206    0.2152   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4708    0.6390   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -2.2280    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -3.4413    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -2.7721    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -1.8002   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052   -1.4955    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.0400    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2314   -2.3674    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3037    4.1130   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0651   -1.2192   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=CC=CC3=C1N2CCN3C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1

> <INCHI_KEY>
HOIIHACBCFLJET-SFTDATJTSA-N

> <FORMULA>
C24H28FN3O

> <MOLECULAR_WEIGHT>
393.506

> <EXACT_MASS>
393.221640697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9993109906877498

> <JCHEM_AVERAGE_POLARIZABILITY>
44.267216086786576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.5850946679999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.614662723599498

> <JCHEM_PKA_STRONGEST_BASIC>
8.465747281207197

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
116.42319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$