24892842
  -OEChem-10061700253D

 61 62  0     1  0  0  0  0  0999 V2000
    2.1600   -1.1395   -1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.1926    0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -0.6982   -1.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    0.6059    0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.7994   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5252    0.7033   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.2277    0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4879   -1.5654    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    1.1238    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    1.1050   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.7466    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -3.0816    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -3.4868    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.6142    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    2.5954   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    3.0113    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.5637   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    0.8858    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2144   -0.0201    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    2.1916    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046   -0.0629    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.5826   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -1.5122    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897    1.2928   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    1.2466   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.9703    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -1.3032    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -1.3863   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.5989    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    0.9344    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    0.8863   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.5728   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -3.0831   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -3.0187    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -3.5747    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -3.4386   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -4.5678    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -3.2745    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.8681    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    3.1948    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    3.1756   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    2.8353   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    4.0951    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    2.5403    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.1885   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.1572   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.2489    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.9825    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.9995    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    2.8102    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4795   -0.0296    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m1/s1

> <INCHI_KEY>
XPYLKZZOBVLVHB-QDKIRNHSSA-N

> <FORMULA>
C20H37NO3

> <MOLECULAR_WEIGHT>
339.52

> <EXACT_MASS>
339.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.076038928117086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diethylamino)propan-2-yl (1S,2S)-1-hydroxy-[1,1'-bi(cyclohexane)]-2-carboxylate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.9921269306666676

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087135907475759

> <JCHEM_PKA_STRONGEST_BASIC>
9.201822524273783

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
97.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilaten

> <JCHEM_VEBER_RULE>
0

$$$$