Mrv1718001081909052D          

 30 32  0  0  0  0            999 V2000
   -0.6600    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -0.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -2.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -2.0419    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00802

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

> <INCHI_KEY>
IDBPHNDTYPBSNI-UHFFFAOYSA-N

> <FORMULA>
C21H32N6O3

> <MOLECULAR_WEIGHT>
416.5172

> <EXACT_MASS>
416.25358892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55814916238788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8073737583333327

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.504330578680922

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
118.59200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00802

> <SECONDARY_ACCESSION_NUMBERS>
APRD00726

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Alfentanil

> <SYNONYMS>
Alfentanil; Alfentanilo; Alfentanilum; Alfentanyl; N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide

> <PRODUCTS>
Alfenta; Alfenta Inj 500mcg/ml; Alfentanil; Alfentanil Hydrochloride; Alfentanil Injection USP

> <INTERNATIONAL_BRANDS>
Rapifen

> <SALTS>
Alfentanil hydrochloride

$$$$