5275422
  -OEChem-10051720583D

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    4.0936   -0.1960   -0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.9538   -2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -2.5803    1.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.5011   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4256   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.3835   -0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.9928    0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7140    0.3741    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.9874    1.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6798   -0.7706    0.7905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2014    2.5189    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    3.1072    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.6037   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -2.0132    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.9431   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -2.0617    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    2.8417   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    2.5409    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -2.4461   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.8772   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -3.6645   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -4.1114   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    1.9046    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.2117   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    1.8425    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -0.2736   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.7534    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.6872    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.2019    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.9208    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.2615    2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -0.4206    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.9868   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.8205    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    4.1919    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.8994   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    3.5954   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    3.0054   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.6888    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.4562    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    3.3087    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.9192   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1

> <INCHI_KEY>
ZNCZVHCYBGHCHA-XPIZARPCSA-N

> <FORMULA>
C22H22F3NO5S

> <MOLECULAR_WEIGHT>
469.474

> <EXACT_MASS>
469.117078124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9930506488181208

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77069619607154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.007473362000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.757940173878354

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099119917113135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4510113448997133

> <JCHEM_POLAR_SURFACE_AREA>
94.91

> <JCHEM_REFRACTIVITY>
109.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$