644169
  -OEChem-10051719463D

 44 45  0     1  0  0  0  0  0999 V2000
   -0.7107   -2.8172    1.7662 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    1.2799   -0.8374 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4230    1.7949    1.3779 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -0.2589   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    1.7225    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    2.0806   -1.8300 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8263    1.2695   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    2.4754    2.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    2.9761    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.5013    1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -2.3345    0.0107 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6440    1.2244    0.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.5113   -1.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.9169    1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.2880   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -2.5341    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.1114   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015   -2.5810   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.6008    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -0.6483   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -1.9969   -2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.2157    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.0874    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.1908   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    1.9547   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    3.4097   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.7316   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -2.4752   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -2.9269   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -3.3132    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.6913    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -0.8706    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -1.2986   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117   -0.9205   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -2.4435   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -2.4079   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.1569   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -0.4443    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -1.8599    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    3.6239    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    3.7442   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    3.9816   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    1.9214    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    2.7797   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <DATABASE_ID>
DB01987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)

> <INCHI_KEY>
AYEKOFBPNLCAJY-UHFFFAOYSA-N

> <FORMULA>
C12H18N4O7P2S

> <MOLECULAR_WEIGHT>
424.306

> <EXACT_MASS>
424.037142664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.215542552374124

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74535210549442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.921057522451601

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.219826284821109

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778584576899716

> <JCHEM_PKA_STRONGEST_BASIC>
6.484648679359246

> <JCHEM_POLAR_SURFACE_AREA>
171.8

> <JCHEM_REFRACTIVITY>
94.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$