97297
  -OEChem-10051720383D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.4959   -3.4763    0.6080 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -0.4274   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.2296    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    2.0979   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.6445   -0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -0.1040   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.8519   -0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.3856   -0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.7760    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.5147   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8912    0.9537    0.9134 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    0.9326    0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4200   -0.2886   -0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7441   -1.5726    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.5405   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.4354    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.3952    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -1.6435    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.0748   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    2.1820   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.3473   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.2372    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    0.9082    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -0.1525   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -1.8084    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.5088    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -2.1225    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637    2.8666    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    2.0299   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -2.6879   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    3.2267   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7602    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.3903    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WHSIXKUPQCKWBY-IOSLPCCCSA-N

> <FORMULA>
C11H13IN4O4

> <MOLECULAR_WEIGHT>
392.1498

> <EXACT_MASS>
391.998148344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3698242133196379

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06830548545186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.349515583333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891815474695399

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455636485044417

> <JCHEM_PKA_STRONGEST_BASIC>
5.789937019958564

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
78.73410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$