188350
  -OEChem-10051720053D

 36 38  0     1  0  0  0  0  0999 V2000
    4.0667   -2.0270   -0.7480 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.0261   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    2.5398    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.8742   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.1545   -0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.4001   -0.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.3869   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -1.9147    0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.7511   -0.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2770    1.3904    0.8637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6952    1.7031    0.4287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0420    0.4980   -0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6742   -0.6400    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    0.1783   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -1.4855    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.9592    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -2.0080    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -0.8185    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -3.1482    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.4075   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    1.4971   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.6844    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.8781    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    0.7915   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -1.0068    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.2966    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.9571    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    3.1804    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    3.0238   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -3.0343    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -3.3919    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -2.6956    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -4.0743   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429    2.3598   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -2.8212    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067   -1.7848    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

> <INCHI_KEY>
WBPLMFVTQMIPLW-MFYTUXHUSA-N

> <FORMULA>
C12H16N4O3S

> <MOLECULAR_WEIGHT>
296.345

> <EXACT_MASS>
296.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7627420174330908

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80163940263252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.20401108433333323

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013657741543893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473555635432072

> <JCHEM_PKA_STRONGEST_BASIC>
6.509423164061544

> <JCHEM_POLAR_SURFACE_AREA>
106.42

> <JCHEM_REFRACTIVITY>
76.2052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$