5288801
  -OEChem-04232016313D

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    1.2856   -0.8693    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.0859   -1.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5748    0.6398   -0.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3427   -0.2138   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.7886   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    0.3640   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5801   -2.3118    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8775    1.3480    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8388   -2.7791    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -0.7919    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@H](CC1=CC=CC=C1)[C@H](C)\C=C(/C)\C=C\[C@H](N)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1

> <INCHI_KEY>
HJVCHYDYCYBBQX-AWKNMOFVSA-N

> <FORMULA>
C20H29NO3

> <MOLECULAR_WEIGHT>
331.4492

> <EXACT_MASS>
331.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010505240719904522

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14916282828405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4064528216177834

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007927306128151

> <JCHEM_PKA_STRONGEST_BASIC>
10.009518149716884

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
99.1746

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$