155763
  -OEChem-10271711063D

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   -0.1541   -2.8685    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.9699    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.3660   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    2.1175    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    2.7441   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.2629    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -3.6632   -0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7727   -2.4625    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -3.3542   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    2.0962    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.6764   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.3002    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.4696   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    0.8632    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -2.5289   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4195   -1.9819    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -0.6332    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3912    1.5348    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    0.2673    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    1.4143    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -4.4867    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    4.1295    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.7846    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -2.1000    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -2.6380   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1517    3.0022    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1879   -2.0378    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00118

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2

> <INCHI_KEY>
XAUKPPPYYOKVQJ-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O4

> <MOLECULAR_WEIGHT>
392.4477

> <EXACT_MASS>
392.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.331734356996535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.0437683685932067

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.03046655178435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985158574276662

> <JCHEM_PKA_STRONGEST_BASIC>
8.716802569547852

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
111.15540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$