Mrv0541 04191212112D          

 18 19  0  0  1  0            999 V2000
    9.7429   -8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -9.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -8.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -9.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755  -10.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4880   -8.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -10.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1406   -8.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610  -11.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465  -10.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384   -8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465  -11.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -11.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
 10  4  1  0  0  0  0
  9  6  1  0  0  0  0
  6 11  1  6  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 12  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00292

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
NPUKDXXFDDZOKR-LLVKDONJSA-N

> <FORMULA>
C14H16N2O2

> <MOLECULAR_WEIGHT>
244.289

> <EXACT_MASS>
244.121177766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017782663632494049

> <JCHEM_AVERAGE_POLARIZABILITY>
26.42905693593039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.499786043

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.250769792434163

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
69.59230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00292

> <SECONDARY_ACCESSION_NUMBERS>
APRD00965

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etomidate

> <SYNONYMS>
(+)-ethyl 1-(α-methylbenzyl)imidazole-5-carboxylate; (+)-etomidate; (R)-(+)-1-(α-methylbenzyl)imidazole-5-carboxylic acid ethyl ester; (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester; 3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester; Etomidate; Etomidato; Etomidatum; R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

> <PRODUCTS>
Amidate; Amidate(tm) Etomidate; ETOMIDATE injection, solution; Etomidate; Etomidate Injection USP; Etomidate Injection, USP; Tomvi

> <INTERNATIONAL_BRANDS>
Hypnomidate

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