65070
  -OEChem-10051719533D

 43 44  0     1  0  0  0  0  0999 V2000
    1.4261    2.2966    0.1583 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.2808   -0.6223 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5496   -1.3708    0.5811 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.0472    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -3.6883   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.8290    0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -2.0497    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.0123   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    2.9515   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    3.1365    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    2.4408   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.1569   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    2.0583    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    1.2149   -1.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.5287    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.9108   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -1.0077    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.5362    0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    0.1869    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -2.3680   -0.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0406   -1.3541    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9385   -2.0249   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.5579    0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4675   -0.0549   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -0.8897    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.7964    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.8116   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.5301    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -2.3289   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.7642    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -2.8625   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -1.2151   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -2.4095    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.4262   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.2610   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -4.2996   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    1.0264    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.0425    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    2.8405   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    3.3351   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    2.9365    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -3.3524    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -2.6099   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  9 40  1  0  0  0  0
 11 28  2  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
AHCYMLUZIRLXAA-SHYZEUOFSA-N

> <FORMULA>
C9H15N2O14P3

> <MOLECULAR_WEIGHT>
468.1417

> <EXACT_MASS>
467.973612734

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4341769084930656

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62232591208335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.481767067999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314813358820283

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952830166945718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344155886563

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.67359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$