Mrv0541 07191207572D          
 
 36 38  0  0  1  0            999 V2000
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   11.0874   -9.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009  -10.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1100  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059   -9.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752  -10.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0874  -11.2885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9353  -11.0277    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4878   -8.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2113  -10.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3752  -10.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0911  -12.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7491  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9353  -11.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9353  -10.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5708  -11.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3486  -11.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0108  -10.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6093  -12.0483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6837  -11.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4417  -12.0483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1389  -12.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2052   -9.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9228  -12.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4883   -9.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9213   -9.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4633   -8.6720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7831   -9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9213   -8.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2088   -8.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2088   -7.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266   -9.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6297   -8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -8.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4950  -11.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759  -10.0239    0.0000 O   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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  1  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
  7 11  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
  6 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  1  0  0  0
 32 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04482

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[C@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1

> <INCHI_KEY>
YWWJKULNWGRYAS-UOVSKDHASA-N

> <FORMULA>
C17H26N3O15P

> <MOLECULAR_WEIGHT>
543.3732

> <EXACT_MASS>
543.110153689

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998626976903278

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04029559635817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,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]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.768195749216862

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8693314589048953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4043735393973007

> <JCHEM_PKA_STRONGEST_BASIC>
4.141679437011089

> <JCHEM_POLAR_SURFACE_AREA>
291.59000000000003

> <JCHEM_REFRACTIVITY>
108.35629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04482

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cmp-2-Keto-3-Deoxy-Octulosonic Acid

$$$$