Mrv0541 09211104392D          

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    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1233   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8991   -0.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  1 25  1  0  0  0  0
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  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
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  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
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M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2877

> <SMILES>
CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

> <INCHI_KEY>
InChIKey=STECJAGHUSJQJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.768976038224174

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_IUPAC>
9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

> <JCHEM_LOGP>
0.8949522950000002

> <JCHEM_MASS>
303.3529

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
79.72130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_TRADITIONAL_IUPAC>
()-scopolamine

$$$$