802
  Mrv0541 02231215012D          

 30 32  0  0  0  0            999 V2000
    2.5791    2.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  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>
InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.56566625658037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.25358892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N6O3

> <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_MASS>
416.5172

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.504330578677483

> <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

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Alfentanil

> <SYNONYMS>
Alfentanilum; Alfentanyl

> <BRANDS>
Alfenta; Rapifen

$$$$