8633
  -OEChem-10061715023D

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   -3.2325    1.0077   -1.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.1420   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164    0.1562   -0.8865 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5648    0.4258    1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    2.2271    0.5092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1984    1.6544   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.9201    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.6413    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    3.7324    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.2201   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -1.9002    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -0.3970   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.5348   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.1552   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.3697    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.0054    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.5196    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.8320    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    0.3681   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.1519   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    0.3064    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.1067    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1301    3.9516   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    4.1383    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1CCC(C)CC1OC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3

> <INCHI_KEY>
SOXAGEOHPCXXIO-UHFFFAOYSA-N

> <FORMULA>
C17H25NO2

> <MOLECULAR_WEIGHT>
275.392

> <EXACT_MASS>
275.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.555877542801397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.980647041666668

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.391689004921158

> <JCHEM_PKA_STRONGEST_BASIC>
2.2801504183115764

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
81.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthyl anthranilate

> <JCHEM_VEBER_RULE>
0

$$$$