899
  Mrv0541 02231215052D          

 27 28  0  0  0  0            999 V2000
    2.2820    1.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00899

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3

> <INCHI_KEY>
ZTVQQQVZCWLTDF-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O5

> <MOLECULAR_WEIGHT>
376.4467

> <EXACT_MASS>
376.199822016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7632281454883794

> <JCHEM_AVERAGE_POLARIZABILITY>
40.348065103493674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5152788399999992

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.508324300961132

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
100.56150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00899

> <SECONDARY_ACCESSION_NUMBERS>
APRD01216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Remifentanil

> <SYNONYMS>
Remifentanil; Remifentanilo; Remifentanyl

> <PRODUCTS>
Remifentanil Hydrochloride; Remifentanil Hydrochloride for Injection; Remifentanil for Injection; Ultiva

> <SALTS>
Remifentanil hydrochloride

$$$$