Mrv1652312081619472D          

 28 28  0  0  0  0            999 V2000
   -3.0074   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -1.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001450

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5.ClH/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;1H

> <INCHI_KEY>
WFBMIPUMYUHANP-UHFFFAOYSA-N

> <FORMULA>
C20H29ClN2O5

> <MOLECULAR_WEIGHT>
412.91

> <EXACT_MASS>
412.1764997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13843736725072

> <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 hydrochloride

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5152788399999992

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.508324300961132

> <JCHEM_POLAR_SURFACE_AREA>
76.15000000000002

> <JCHEM_REFRACTIVITY>
100.56149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remifentanil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001450

> <NAME>
Remifentanil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00899

> <DRUG_NAME>
Remifentanil

> <CAS_NUMBER>
132539-07-2

> <UNII>
5V444H5WIC

$$$$