444941
  -OEChem-10051719473D

 43 45  0     1  0  0  0  0  0999 V2000
    5.3481    1.4641   -0.2730 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.0694    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.4603    1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -3.3611    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    0.7272    0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.7214   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.2663   -0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526    2.6775    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -0.0145    0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.8910    2.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.5778   -0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2505   -2.0788   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7133   -2.1768   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2921   -0.9372    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5565   -0.4281   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.1621    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.4385    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.7268    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.1179   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.1974   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.0373    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.7649   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.0881   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001    1.0967   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -0.3319   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -2.6884   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -2.1178   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.1069    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -0.1537   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -1.1972   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -3.4208    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.4105    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.3731    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.5611   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658    1.4782    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    0.8347   -3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -0.5313   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.7989   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6510    1.8290   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827    0.1952   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    1.5333    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    2.2251   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    0.4776   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
ZMRGXEJKZPRBPJ-SYQHCUMBSA-N

> <FORMULA>
C14H19N2O7P

> <MOLECULAR_WEIGHT>
358.2836

> <EXACT_MASS>
358.092987484

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7596054786352655

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12707785150543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.5136584509256583

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.443403895917837

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.224697644787203

> <JCHEM_PKA_STRONGEST_BASIC>
5.805156458190641

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
82.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$