813
  Mrv0541 02231215012D          

 25 27  0  0  0  0            999 V2000
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 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 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00813

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

> <INCHI_KEY>
PJMPHNIQZUBGLI-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O

> <MOLECULAR_WEIGHT>
336.4705

> <EXACT_MASS>
336.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832107301672904

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89292881337242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8154985483333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767614789214603

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.48250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00813

> <SECONDARY_ACCESSION_NUMBERS>
APRD00347; DB05853; DB06055; DB06220; DB05564

> <DRUG_GROUPS>
approved; illicit; investigational; vet_approved

> <GENERIC_NAME>
Fentanyl

> <SYNONYMS>
1-Phenethyl-4-(N-phenylpropionamido)piperidine; 1-phenethyl-4-N-propionylanilinopiperidine; Fentanil; Fentanila; Fentanilo; Fentanyl; Fentanyl CII; Fentanylum; N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide; N-(1-phenethyl-4-piperidyl)propionanilide; N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide; N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide; N-phenethyl-4-(N-propionylanilino)piperidine; N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide; Phentanyl

> <PRODUCTS>
Abstral; Abstral fentanyl; Actiq; Apo-fentanyl Matrix; Co Fentanyl; DURAGESIC (fentanyl system); Duragesic; Duragesic 100; Duragesic 12; Duragesic 25; Duragesic 50; Duragesic 75; Effentora; FENTANYL TRANSDERMAL system; Fentanyl; Fentanyl - NOVAPLUS; Fentanyl Buccal; Fentanyl Citrate; Fentanyl Citrate Injection; Fentanyl Citrate Injection Sdz; Fentanyl Citrate Injection U.S.P.-liq IV Im Epd; Fentanyl Citrate Injection USP; Fentanyl Citrate Injection USP 50mcg/ml; Fentanyl Citrate Injection, USP; Fentanyl Citrate, Bupivacaine HCl; Fentanyl Injection BP; Fentanyl Patch; Fentanyl System; Fentanyl Transdermal; Fentanyl Transdermal System; Fentanyl Transdermal System 100; Fentanyl Transdermal System 25; Fentanyl Transdermal System 50; Fentanyl Transdermal System 75; Fentanyl system; Fentanyl transdermal system; Fentora; Innovar Inj; Instanyl; Ionsys; Lazanda; Mylan-fentanyl Matrix Patch; Onsolis; PMS-fentanyl Mtx; Pat-fentanyl Mat; Pecfent; Ran-fentanyl Matrix Patch; Ran-fentanyl Transdermal System; Sandoz Fentanyl Patch; Sublimaze; Sublimaze Inj 50mcg/ml; Subsys; Teva-fentanyl; Transmucosal Fentanyl Citrate

> <INTERNATIONAL_BRANDS>
Durogesic; Fentanest; Nasalfent; Rapinyl

> <SALTS>
Fentanyl citrate; Fentanyl hydrochloride

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