Mrv0541 02231218162D          

 38 39  0  0  0  0            999 V2000
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    2.2845    3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    5.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    4.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    4.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    6.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4093    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1575    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000301

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
IVLVTNPOHDFFCJ-UHFFFAOYSA-N

> <FORMULA>
C28H36N2O8

> <MOLECULAR_WEIGHT>
528.594

> <EXACT_MASS>
528.247166138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832107301672904

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89292881337242

> <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-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>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000301

> <NAME>
Fentanyl citrate

> <DRUG_DRUGBANK_ID>
DB00813

> <DRUG_NAME>
Fentanyl

> <CAS_NUMBER>
990-73-8

> <UNII>
MUN5LYG46H

$$$$