25067411
  -OEChem-05201910263D

 46 46  0     1  0  0  0  0  0999 V2000
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   -8.0825   -2.0501    1.3327 F  -1  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -3.5954   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.7954   -2.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -3.0017    0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.9125    1.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    0.2253    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    4.3113    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4457    0.4644   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -0.4908   -0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    1.1472   -0.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -1.3117   -0.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800   -0.6952   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.2237   -0.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3861   -0.5006    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.7064   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.5106   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -2.6960   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.5321   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.2591    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    0.1217    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.1576   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -1.5085   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809    0.5539   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -2.1478    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -0.0854    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558   -1.4363    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -1.4139   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -1.3225   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    0.2784   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.7498   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.4709    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    0.1513    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.6264    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.9819   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    2.5446   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.8253    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.1107   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    1.4605   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.0752   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    1.6072   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -4.4948   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -3.1996    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0561    0.4682    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    3.5968    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893    0.6117    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 17  2  0  0  0  0
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  6 20  1  0  0  0  0
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  7 21  1  0  0  0  0
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  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
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 10 34  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  ISO  1   2  18
M  END
> <DATABASE_ID>
DB14772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC[C@H](NC(=O)N[C@@H](CSCC1=CC=C([18F])C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1/i17-1

> <INCHI_KEY>
IDTMSHGCAZPVLC-STUNTBJNSA-N

> <FORMULA>
C16H19FN2O7S

> <MOLECULAR_WEIGHT>
401.4

> <EXACT_MASS>
401.092234801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89684927663997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-({[4-(¹⁸F)fluorophenyl]methyl}sulfanyl)ethyl]carbamoyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.0228209346666668

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.69341381849855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1051273775252723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.500644319223574

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
92.13889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 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>
0

$$$$