708
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    3.2530   -3.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.7766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00708

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

> <INCHI_KEY>
GGCSSNBKKAUURC-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O2S

> <MOLECULAR_WEIGHT>
386.551

> <EXACT_MASS>
386.202798904

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9865278686502534

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99442605792116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.6051731266666662

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.864673025343079

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
111.41590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00708

> <SECONDARY_ACCESSION_NUMBERS>
APRD00671; DB05563

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sufentanil

> <SYNONYMS>
N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide; N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide; Sufentanil; Sufentanilo; Sufentanilum; Sufentanyl

> <PRODUCTS>
Dsuvia; Dzuveo; Sufenta; Sufenta Inj 50mcg/ml; Sufentanil Citrate; Sufentanil Citrate Injection; Sufentanil Citrate Injection USP; Zalviso

> <INTERNATIONAL_BRANDS>
Chronogesic; Disufen; Fastfen; Sufenta Forte; Sufenta mite; Sufentil; Zuftil

> <SALTS>
Sufentanil citrate

$$$$