5287651
  -OEChem-10051720333D

 57 60  0     1  0  0  0  0  0999 V2000
    2.9705    2.9916    0.1026 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396    1.2430   -0.3676 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9999    3.0801    1.0483 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9180   -1.5436   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -4.7087   -1.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.3914    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.2581   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    1.6863    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    2.1062   -1.5875 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8840    1.1398    0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    3.5396    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    4.0676    0.8808 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4537    2.7550    2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8345    2.1257    0.8502 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9738    0.4360   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -1.8847    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.6766    1.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.8085   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -2.0473    0.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.5777    2.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.0263   -1.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -3.7828   -0.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7622   -3.3533    0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8263   -2.4742   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1462   -2.2323   -0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1555   -1.2613    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -2.0626    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0435    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -1.3063    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.3152    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.7382   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    3.3669   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.7691    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.5792   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.5303   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.8959   -2.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.7196   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    1.4080   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -4.2702    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.9699    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -2.5980   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -2.6260   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532   -0.7972    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.7668    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -4.9131   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -4.0176    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.7325    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.3117   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -0.0276    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -0.5983    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    4.4150   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    3.4035   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    2.7368    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    1.7429   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.0227   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    1.6004   -3.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.5595   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 37  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  1  0  0  0  0
 11 33  1  0  0  0  0
 14 38  1  0  0  0  0
 15 38  2  0  0  0  0
 16 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 18 27  2  0  0  0  0
 18 31  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  2  0  0  0  0
 20 30  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 35  1  0  0  0  0
 21 37  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  3   9  -1  12  -1  14  -1
M  END
> <DATABASE_ID>
DB04362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGXBGQACJQRWLV-LKGUXBDMSA-K/SDF?record_type=3d

> <SMILES>
[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCCC2=C(C)N=C(S2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1

> <INCHI_KEY>
VGXBGQACJQRWLV-LKGUXBDMSA-K

> <FORMULA>
C17H19N6O12P2S

> <MOLECULAR_WEIGHT>
593.378

> <EXACT_MASS>
593.025688816

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.991526806781719

> <JCHEM_AVERAGE_POLARIZABILITY>
50.206109007518776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-3.571963375557701

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8380916367566855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8284907217596638

> <JCHEM_PKA_STRONGEST_BASIC>
4.935493941813266

> <JCHEM_POLAR_SURFACE_AREA>
280.28000000000003

> <JCHEM_REFRACTIVITY>
133.81279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$