1535
  Mrv0541 02231215322D          

 29 31  0  0  0  0            999 V2000
    2.2820    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01535

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3

> <INCHI_KEY>
YDSDEBIZUNNPOB-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O3

> <MOLECULAR_WEIGHT>
394.5066

> <EXACT_MASS>
394.225642836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.917374971571075

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3987716168745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6675230616666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.045435263576643

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
114.37600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01535

> <DRUG_GROUPS>
illicit; investigational; vet_approved

> <GENERIC_NAME>
Carfentanil

> <SYNONYMS>
Carfentanil; carfentanila; Carfentanyl

> <SALTS>
Carfentanil citrate

$$$$