60657
  -OEChem-10051722103D

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   -5.1204   -1.1183    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    1.6868   -0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.1000    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    3.3788   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    2.5884    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    0.9040   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -1.3818   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -2.5561   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.3033    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.4403   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8500    0.8952    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.9746   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.3471   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -2.6573   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.7136    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.8334    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.7515    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    3.7861   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -2.4216   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.4780    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    2.1461    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    4.3059    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    3.4021   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.0790    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.9856    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    0.6946   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    1.0770   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -1.2022   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -1.6218   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.4634   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -2.7598    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -0.2654   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5022    1.8289   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -2.3059   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.8597   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -3.1215   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.4323    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    2.0125    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
NWIUTZDMDHAVTP-KRWDZBQOSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.434

> <EXACT_MASS>
307.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05592214065823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.539234387333333

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708497

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
88.63960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levobetaxolol

> <JCHEM_VEBER_RULE>
0

$$$$