121976
  -OEChem-10051720303D

 41 42  0     1  0  0  0  0  0999 V2000
    4.3057   -1.3566    0.1288 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    3.9080    0.1552 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.3293    0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -1.8460   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.4198    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.0485   -1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -2.7253    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -3.6078    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -0.2344    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    3.6448   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    4.3992   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.7205   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    4.8295    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.3255    0.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589   -2.1566    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.9045   -0.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5546    0.1704    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5702   -1.5704   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -1.4721    0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1437    1.4884   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.0480    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -2.4472    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.2266   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.9041   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    1.6101   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.5101   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.3792    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.0105   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.6093   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -2.3528    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.3746   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.8785   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    0.7780   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.9492    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    1.7100   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    2.3684   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    1.8351    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -0.6594   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -2.6796    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    4.4124   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    5.3241   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  2  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CSNCBOPUCJOHLS-XLPZGREQSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=C(C)C(=O)NC1=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
CSNCBOPUCJOHLS-XLPZGREQSA-N

> <FORMULA>
C10H16N2O11P2

> <MOLECULAR_WEIGHT>
402.1884

> <EXACT_MASS>
402.022932388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8809674204885107

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71197904663606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.3661856519999993

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4686033844228237

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8530579559179152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196427218009115

> <JCHEM_POLAR_SURFACE_AREA>
192.15999999999997

> <JCHEM_REFRACTIVITY>
77.15779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$