Mrv0541 02231216142D          

 41 43  0  0  1  0            999 V2000
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   -5.4964   -5.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3822   -5.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -5.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5648   -4.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -5.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7043   -6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0399   -6.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2842   -6.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2728   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3987   -4.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB02485

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)C[C@@](O[P@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(N)=NC2=O)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9-,10+,12+,13+,14+,15-,16+,17-,20+/m1/s1

> <INCHI_KEY>
InChIKey=TXCIAUNLDRJGJZ-XPVTVWDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.27445912594986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
614.147267476

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31N4O16P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.863180564787397

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
614.4511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9610545022002057

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4773810473465927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7685830907646497

> <JCHEM_POLAR_SURFACE_AREA>
320.69

> <JCHEM_REFRACTIVITY>
125.42009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,6S)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid

$$$$