Mrv0541 02231219102D          

 38 41  0  0  1  0            999 V2000
   11.5613  -12.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444  -13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414  -13.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554  -12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723  -11.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753  -12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8906  -11.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7620  -11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9472  -11.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6255  -12.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7541  -13.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5689  -13.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9438  -12.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3608  -11.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588  -12.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2776  -13.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0925  -12.9661    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6114  -13.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4263  -13.4789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7223  -12.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9452  -14.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7601  -13.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3885  -12.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737  -12.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9074  -12.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -14.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0939  -14.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3899  -13.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8710  -13.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0561  -13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2048  -13.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1671  -12.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6127  -15.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829  -15.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922  -11.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305  -14.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705  -13.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431  -14.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  6  0  0  0
 27 33  1  6  0  0  0
 26 34  1  6  0  0  0
  6 35  2  0  0  0  0
  2 36  1  0  0  0  0
 11 37  1  1  0  0  0
 12 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02547

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
LQEBEXMHBLQMDB-GDJBGNAASA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999275794437796

> <JCHEM_AVERAGE_POLARIZABILITY>
48.945149108447026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.9291843339478487

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.253757997954037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6548878676110732

> <JCHEM_PKA_STRONGEST_BASIC>
2.458295019938546

> <JCHEM_POLAR_SURFACE_AREA>
307.2

> <JCHEM_REFRACTIVITY>
116.53419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02547

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Diphosphate-Rhamnose

$$$$