Mrv1652309272007302D          

 21 23  0  0  0  0            999 V2000
 9984.3638 9988.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2007 9988.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8435 9987.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5566 9988.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2723 9987.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.2723 9986.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9858 9986.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5566 9988.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1318 9988.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9986.6272 9987.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.9363 9988.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8023 9987.4342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.4498 9988.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2783 9988.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1876 9989.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.4146 9988.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7001 9989.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9856 9988.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9855 9988.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7000 9987.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4146 9988.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9  3  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  5 19  1  0  0  0  0
 15  2  1  1  0  0  0
 12  2  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3095

> <DATABASE_NAME>
t3db

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
RKUNBYITZUJHSG-FXUDXRNXSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.3694

> <EXACT_MASS>
289.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.741089874876113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-hyoscyamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3095

> <NAME>
Hyoscyamine

> <CAS>
101-31-5

> <SYNONYMS>
(-)-Atropine; (-)-Hyoscyamine; (leo)-atropine; (leo)-hyoscyamine; (S)-(-)-Hyoscyamine; (S)-(leo)-hyoscyamine; (S)-(−)-hyoscyamine; (S)-atropine; (S)atropine; (−)-atropine; (−)-hyoscyamine; Acupaz; Anapaz; Anaspaz; Atropen; Boots Travel Calm; Buwecon; Cystospaz; Cytospaz; Daturin; Daturine; Donnamar; Duboisine; Egazil; Hyocyamine; Hyoscyamin; Hyoscyaminum; L-Atropine; L-Hyopscyamine; L-Hyoscamine; L-Hyoscyamine; L-Tropine Tropate; Levbid; Levsin; Levsinex; NuLev; Symax; Tropine, (-)-tropate; Tropine-L-tropate; [3(S)-Endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Plant Toxin; Anti-Arrhythmia Agent; Muscarinic Antagonist; Metabolite; Antispasmodic; Natural Compound

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