Mrv1652312081619462D          

 32 32  0  0  0  0            999 V2000
    2.7987    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    1.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0577    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001202

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N6O3.ClH.H2O/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;1H;1H2

> <INCHI_KEY>
YYESXRRYBUERKF-UHFFFAOYSA-N

> <FORMULA>
C21H35ClN6O4

> <MOLECULAR_WEIGHT>
471.0

> <EXACT_MASS>
470.2408313

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71725102962712

> <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 hydrate hydrochloride

> <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>
7.5043305786774805

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
118.59199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfentanil hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001202

> <NAME>
Alfentanil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00802

> <DRUG_NAME>
Alfentanil

> <CAS_NUMBER>
70879-28-6

> <UNII>
11S92G0TIW

$$$$