4969
  -OEChem-03241817113D

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    1.5311   -2.5744   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.0844   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    2.1600    0.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    3.2112   -0.2992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2142    3.2015    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    2.1036   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    1.9068    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    1.0133    0.5244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9390    4.5508   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.3516    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.9209    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    1.6906   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -0.2594    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.4708   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.4862   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -0.8353   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.0918    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -2.2342    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -2.0948   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -2.3513    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.8529    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    3.0188   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    4.0055   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    3.4611    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    2.3296    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    1.9568   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    3.0357    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    1.2493    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    4.6795   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    4.6944    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    5.3735   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9069    1.8581    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -2.4755    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -3.1565    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -2.9365    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -1.9143   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -4.2702   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
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  2 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=C2OCOC2=C1)NCC(O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3

> <INCHI_KEY>
LUMAEVHDZXIGEP-UHFFFAOYSA-N

> <FORMULA>
C18H21NO5

> <MOLECULAR_WEIGHT>
331.368

> <EXACT_MASS>
331.14197278

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43837423116158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.4816013219288677

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.653060013163905

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856513681803472

> <JCHEM_PKA_STRONGEST_BASIC>
8.982095064054302

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
88.78359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protokylol

> <JCHEM_VEBER_RULE>
0

$$$$