446758
  -OEChem-10051720323D

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    3.3062   -0.0250   -0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.3244   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    0.8557    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.2806    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.0976    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    0.3633   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.5574   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.5243   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    2.2547    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -2.4974    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7705    2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -3.7164   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    2.8985    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -3.7055    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.1694    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.2619   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    1.3517   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.5202   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.0142    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5291    0.8116   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    1.9764    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.8962   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    2.0609   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    0.1091    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -2.3174    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -3.4296   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    1.2891   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.3975   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    0.8300   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.3965   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.5461   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    2.8363   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -2.5055    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.2158    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.6654   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    3.9844    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -4.6446    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8763   -0.2408    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.3274   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9166    0.4892   -3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.5468    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04270

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
WUZIMDSVRIBNNI-DEOSSOPVSA-N

> <FORMULA>
C25H25NO4

> <MOLECULAR_WEIGHT>
403.4703

> <EXACT_MASS>
403.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994638413275595

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44881814241215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.169796853999999

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.729526282001307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302218919743

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
115.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$