3673
  -OEChem-07282216173D

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   -4.8798    1.0091   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    1.0370    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -0.4355    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.6107   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -1.1039   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4905   -0.9311   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    1.8014   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    1.7244    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -0.6721    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.7064   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.8334    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -0.8676   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -2.4040    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    0.0928    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0970   -0.0471    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239   -0.3576    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9796    0.0145   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    1.0519    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -0.9533   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5889    1.8763    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    2.7154    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3

> <INCHI_KEY>
ACEWLPOYLGNNHV-UHFFFAOYSA-N

> <FORMULA>
C19H23NO2

> <MOLECULAR_WEIGHT>
297.398

> <EXACT_MASS>
297.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005957661387370953

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34931198349591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.577724836000001

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7753346308577385

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
87.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
1

$$$$