3D structure for Bfpet F-18 (DB15424)

11212252
  -OEChem-05201911283D

45 48  0     0  0  0  0  0  0999 V2000
    0.2013   -0.0246   -0.0008 P   0  3  0  0  0  0  0  0  0  0  0  0
   -5.6468    0.7200    0.0310 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    0.1983    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.8055    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    0.7631    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.7352   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.2981    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    0.2749   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -2.4541    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.1759    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.1374   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -2.4900   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.9363    1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    1.8976   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.4741    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    0.4509   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -3.8397    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.7879    2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    0.7273   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -3.8756   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    2.5485    2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    2.4875   -3.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.5506    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -4.5504    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    1.9742    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    1.9023   -3.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.2123    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.1711   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.9286    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.7199    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -0.7569   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.9838   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.4101    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    2.3800   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.5453    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.5042   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -4.3666    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.3469    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2763   -3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -4.4301   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    3.4761    3.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    3.4063   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -5.6298    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.4530    4.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.3636   -4.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  2  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 13 21  2  0  0  0  0
 13 33  1  0  0  0  0
 14 22  2  0  0  0  0
 14 34  1  0  0  0  0
 15 23  2  0  0  0  0
 15 35  1  0  0  0  0
 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
 18 25  2  0  0  0  0
 18 38  1  0  0  0  0
 19 26  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  1   1   1
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB15424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[18F]C1=CC=C(C=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1/i25-1

> <INCHI_KEY>
QWPLCHDPESWJRN-FNNGWQQSSA-N

> <FORMULA>
C24H19FP

> <MOLECULAR_WEIGHT>
356.39

> <EXACT_MASS>
356.122826697

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.689978736432586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(¹⁸F)fluorophenyl]triphenylphosphanium

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.220895408333334

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
107.31360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Bfpet F-18 (DB15424)

Structure for Bfpet F-18 (DB15424)