Mrv0541 05041407472D          

 39 42  0  0  1  0            999 V2000
   -0.2233   -4.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -3.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -2.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -0.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -2.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.9661    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.6071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  6  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  2  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  2  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 14 24  1  6  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 31  7  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 12 33  1  1  0  0  0
 33 18  1  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  2  0  0  0  0
 35 34  1  0  0  0  0
 36 29  1  0  0  0  0
 36 30  2  0  0  0  0
 36 31  1  0  0  0  0
 36 34  1  0  0  0  0
 12 37  1  6  0  0  0
 13 38  1  1  0  0  0
 14 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03126

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@]([H])(OC(=O)C2=CC=CC=C2NC)[C@@]([H])(COP(O)(=O)OP(O)(O)=O)O1)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1

> <INCHI_KEY>
QPKUEBLEGWBRHC-BFHYXJOUSA-N

> <FORMULA>
C18H22N6O10P2

> <MOLECULAR_WEIGHT>
544.349

> <EXACT_MASS>
544.087263978

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.421455626728163

> <JCHEM_AVERAGE_POLARIZABILITY>
48.34354695327702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-[2-(methylamino)benzoyloxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.9793825716439486

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4793413993999547

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7707876041098396

> <JCHEM_PKA_STRONGEST_BASIC>
4.94796621612939

> <JCHEM_POLAR_SURFACE_AREA>
230.46999999999994

> <JCHEM_REFRACTIVITY>
123.44649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03126

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mant-Adp

$$$$