Mrv0541 02231216182D          

 24 25  0  0  1  0            999 V2000
   -7.1729    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3088    1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.4288    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.4288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02569

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
LXCAIISEDMYORY-JGVFFNPUSA-N

> <FORMULA>
C10H14N2O10P2

> <MOLECULAR_WEIGHT>
384.1731

> <EXACT_MASS>
384.012367702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.431507961493853

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35158878643766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.7771706053333326

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2094760208893427

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7710814633392837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223922008944393

> <JCHEM_POLAR_SURFACE_AREA>
171.93

> <JCHEM_REFRACTIVITY>
77.06209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02569

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate

$$$$