6918405
  -OEChem-10051722543D

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    0.3190    2.7302   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    3.1622    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    2.2069   -2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0180    1.5892    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.0104   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -0.9211   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6784    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.5767    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    1.2672    2.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.4163   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.6602    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -2.3565    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)[C@@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1

> <INCHI_KEY>
IXWNTLSTOZFSCM-YVACAVLKSA-N

> <FORMULA>
C21H26N2O6

> <MOLECULAR_WEIGHT>
402.447

> <EXACT_MASS>
402.179086565

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.013749259750966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-hydroxy-N-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}propanamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5178365889999998

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.106408951280066

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800898781570234

> <JCHEM_PKA_STRONGEST_BASIC>
7.687781192494245

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
111.62589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ombrabulin

> <JCHEM_VEBER_RULE>
0

$$$$