Mrv0541 02231218582D          
 
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    9.8276   -9.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5407  -10.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495  -11.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456   -9.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155  -10.0395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8276  -11.2837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6745  -11.0230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -8.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9507  -10.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155  -10.8601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8312  -12.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880  -11.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745  -11.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745  -10.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3094  -11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0869  -11.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7489  -10.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3475  -12.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4215  -11.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1797  -12.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8773  -12.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9429   -9.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6606  -12.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263   -9.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6587   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2012   -8.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5212   -9.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6587   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9464   -8.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9464   -7.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -9.5945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3703   -8.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6275   -8.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -7.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654  -11.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652  -10.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6168  -10.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1101  -12.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210  -12.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  8 15  2  0  0  0  0
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  7 11  1  0  0  0  0
 20 21  1  0  0  0  0
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 11 36  1  1  0  0  0
  6 37  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB02485

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)C(O)=O)[C@H](O)[C@H](O)CO

> <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+/m0/s1

> <INCHI_KEY>
TXCIAUNLDRJGJZ-BILDWYJOSA-N

> <FORMULA>
C20H31N4O16P

> <MOLECULAR_WEIGHT>
614.4511

> <EXACT_MASS>
614.147267476

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9986192318543097

> <JCHEM_AVERAGE_POLARIZABILITY>
53.80805383702998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-[({[(2R,3S,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-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-5.679156301080231

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9282742281937244

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4070029585465937

> <JCHEM_PKA_STRONGEST_BASIC>
4.145473653913038

> <JCHEM_POLAR_SURFACE_AREA>
320.69

> <JCHEM_REFRACTIVITY>
125.42009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02485

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02309

> <DRUG_GROUPS>
experimental

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

$$$$