Mrv1652309272007482D
22 25 0 0 1 0 999 V2000
16.9220 -13.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9219 -15.5836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7261 -15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7262 -13.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2768 -14.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2768 -15.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5624 -14.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7714 -14.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4735 -14.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0841 -14.6567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9092 -14.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6237 -15.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6237 -15.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3381 -13.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0526 -13.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3381 -14.6567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0526 -15.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7671 -14.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0526 -15.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7671 -16.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4815 -15.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4815 -15.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
4 1 1 0 0 0 0
5 6 1 0 0 0 0
6 2 1 0 0 0 0
2 3 1 0 0 0 0
3 10 1 0 0 0 0
10 4 1 0 0 0 0
5 7 1 1 0 0 0
6 7 1 1 0 0 0
1 8 1 1 0 0 0
2 8 1 1 0 0 0
8 9 1 0 0 0 0
10 11 1 6 0 0 0
11 13 1 0 0 0 0
13 12 2 0 0 0 0
13 16 1 0 0 0 0
16 14 1 6 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
18 17 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
LMDB00437
> <DATABASE_NAME>
LMDB
> <SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](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/t11-,12-,13-,14+,15-,16+/m1/s1
> <INCHI_KEY>
STECJAGHUSJQJN-FWXGHANASA-N
> <FORMULA>
C17H21NO4
> <MOLECULAR_WEIGHT>
303.3529
> <EXACT_MASS>
303.147058165
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
31.24346801979366
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
0.8949522950000002
> <ALOGPS_LOGS>
-1.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848086
> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151
> <JCHEM_POLAR_SURFACE_AREA>
62.3
> <JCHEM_REFRACTIVITY>
79.72130000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00437
> <GENERIC_NAME>
Scopolamine
$$$$