Mrv0541 08261312282D          

 40 41  0  0  0  0            999 V2000
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   -1.8005    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3011    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5131   -3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -3.7492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7726    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000275

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2S.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
OJCZPLDERGDQRJ-UHFFFAOYSA-N

> <FORMULA>
C28H38N2O9S

> <MOLECULAR_WEIGHT>
578.674

> <EXACT_MASS>
578.229801514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9865278686502534

> <JCHEM_AVERAGE_POLARIZABILITY>
44.15630857570139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; 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>
111.4159

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000275

> <NAME>
Sufentanil citrate

> <DRUG_DRUGBANK_ID>
DB00708

> <DRUG_NAME>
Sufentanil

> <CAS_NUMBER>
60561-17-3

> <UNII>
S9ZFX8403R

$$$$