68770
  -OEChem-11191922353D

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    3.1241   -1.8308    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -2.4318    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.3782   -0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.9316   -0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -0.4410   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    1.0219    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    1.7652   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    0.0123    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1358    0.8142   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -0.9359    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1732   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    2.2599   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.2114    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035   -0.0890    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -1.4974   -0.3541 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2830    2.3042    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    2.5446    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2871   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768   -1.8652   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -0.7956   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -1.4927    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -1.4483   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.4913    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.7968   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -0.8398    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5960    0.8800   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.0918    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554    0.0396    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -1.5971   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.7789    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.9009    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    3.3427    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    3.6058    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.3336   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686    1.9896    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    3.2678   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    3.0941   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    4.3044   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=C(NC(=O)NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)

> <INCHI_KEY>
MXFWWQICDIZSOA-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O3

> <MOLECULAR_WEIGHT>
363.4943

> <EXACT_MASS>
363.252191937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.039314535120674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.801907272

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.447526657539155

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.829828686602536

> <JCHEM_PKA_STRONGEST_BASIC>
9.75950678218083

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
104.46429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$