Mrv0541 04191212152D          

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    0.1937    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9620    1.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6765    2.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2102    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2102    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7081    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5050    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  1  2  1  0  0  0  0
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 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2927

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

> <INCHI_KEY>
ZPUCINDJVBIVPJ-LJISPDSOSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.36274815445442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.2821080089999994

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.845774190899235

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
81.16040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cocaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2927

> <NAME>
Cocaine

> <CAS>
50-36-2

> <SYNONYMS>
(-)-Cocaine; (−)-cocaine; 2-Methyl-3beta-hydroxy-1alphah,5alphah-tropane-2beta-carboxylate benzoate (ester); Benzoylmethylecgonine; beta-Cocain; Cocain; Cocaina; Cocainum; Kokain; L-Cocain; L-Cocaine; Methyl benzoylecgonine; Methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; Neurocaine; [1R-(Exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Vasoconstrictor Agent; Dopamine Uptake Inhibitor; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

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