3347
  -OEChem-09212316073D

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    3.2783    0.3122    1.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.8488   -3.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.3454    0.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3874    0.7859    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.9952    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    2.1466    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5318    1.4086   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -1.3649    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -1.8060   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    2.4715   -0.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9307   -2.5956    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -3.0368   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.5318   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -3.4316   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.3794    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    3.7387   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    1.4354    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    2.1227   -2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    3.7948    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.6431    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.8567    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.8194   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.0308    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.9966   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -3.2080    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -3.1907   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848    0.2829   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.9099    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0805    2.1285    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.4208    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.4071    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    0.0972    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -1.2159    2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -0.7380    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -1.5059   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    3.4515   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.8943    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -3.6778   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    0.4436    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.6408   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6006   -2.0455    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

> <INCHI_KEY>
NYPJDWWKZLNGGM-UHFFFAOYSA-N

> <FORMULA>
C25H22ClNO3

> <MOLECULAR_WEIGHT>
419.91

> <EXACT_MASS>
419.1288213

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002031424697347041

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50026781280984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

> <JCHEM_LOGP>
6.608155640333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.644933096015045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691972242036752

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
116.32620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tirade

> <JCHEM_VEBER_RULE>
0

$$$$