5265
  -OEChem-10112214553D

 55 58  0     1  0  0  0  0  0999 V2000
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    3.8151   -2.9047    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -2.6792    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.5702    0.0669 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0852   -2.2457    0.1187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8964    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.7753    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.1839   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.9098    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -2.4046   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -2.1492    1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -1.6891    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4925    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -3.3678    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.8000   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.4552   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.0106   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    1.9213   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1841   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    4.2467   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.1573   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -1.8257   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    4.3201   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -0.3866   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.5008   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.0029    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    1.8476   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    1.3498    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.2721    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -0.3672   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.4004   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.0356    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.9484    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.3175   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.4743   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -2.0671    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.0537    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    1.0226    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.8280   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021   -1.2704    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -4.3166    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -3.2511    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -4.2896   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -3.7303   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    3.0092   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.0580   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -1.3540   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -2.3310   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.1524   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    3.2150   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

> <INCHI_KEY>
DKGZKTPJOSAWFA-UHFFFAOYSA-N

> <FORMULA>
C23H26FN3O2

> <MOLECULAR_WEIGHT>
395.478

> <EXACT_MASS>
395.200905252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9502757374862665

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94609984257707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.0701339449999994

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.614822413913096

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.826517535647758

> <JCHEM_PKA_STRONGEST_BASIC>
8.28141841938231

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
111.19400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$