Mrv0541 02231219062D          

 51 56  0  0  1  0            999 V2000
   18.2594  -12.7029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8584   -9.9085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7273  -15.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1201   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629  -16.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   -5.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5129  -13.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6049   -9.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0057  -11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1120  -10.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1710  -11.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4549   -6.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0702   -4.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -18.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921   -5.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -18.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140   -3.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5118   -3.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9963  -15.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9067   -6.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9976  -15.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3904   -7.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2112  -16.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1215   -6.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2134  -14.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9044   -7.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9599  -14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4570   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363  -17.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4597  -18.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5009   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
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  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 36  1  0  0  0  0
  4 38  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
 32  6  1  1  0  0  0
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 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 33 35  1  0  0  0  0
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 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03931

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
AAXYAFFKOSNMEB-MHARETSRSA-N

> <FORMULA>
C20H27N10O18P3

> <MOLECULAR_WEIGHT>
788.4059

> <EXACT_MASS>
788.071763646

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0942787473123845

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92929485472516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.775648390166588

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.041061119669916

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8760239005002745

> <JCHEM_PKA_STRONGEST_BASIC>
7.993743365873018

> <JCHEM_POLAR_SURFACE_AREA>
418.7999999999999

> <JCHEM_REFRACTIVITY>
157.21509999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03931

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diguanosine-5'-Triphosphate

$$$$