134440946
  -OEChem-06112115463D

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   -5.7414    4.3648    0.3913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -4.1319    1.3795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -2.8355    0.9176 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -3.5994   -0.6854 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    3.6214   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    3.1225   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.0636    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.6983   -1.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819   -0.5583    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -1.7443    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -0.6285    2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    0.4437    0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7596    1.8542    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.0118   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.1463   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -0.3041   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    2.9139    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -0.5727   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.7307   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.8649   -2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.7030   -0.1545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0243   -1.9082    0.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0081   -0.4414    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    0.5753   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -3.1252    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -2.3332    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    0.9544    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.3678   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.1256    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    2.5392   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228    2.9181    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.6949    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -1.8453    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -2.6835    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -0.8199    3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.0167    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.5044    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    1.8815    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.1309    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.0970    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.2052   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.9549   -3.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.0302   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.6269    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -1.0129   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    4.3085   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -3.1679    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16700

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]([C@H](C(=O)NC1=C(Cl)C=CC(=C1)[C@@H](CC(O)=O)C1CC1)C1=CC=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1

> <INCHI_KEY>
NCRMKIWHFXSBGZ-CNBXIYLPSA-N

> <FORMULA>
C23H22Cl2F3NO3

> <MOLECULAR_WEIGHT>
488.33

> <EXACT_MASS>
487.0928835

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.43547086438103e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.87938791884132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{4-chloro-3-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamido]phenyl}-3-cyclopropylpropanoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
6.442451625

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.40402231703477

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.013797895749458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902780163369124

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
117.63910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{4-chloro-3-[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamido]phenyl}-3-cyclopropylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$