4369475
  -OEChem-10051720523D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.1294   -0.9132   -1.7064 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.7356   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -2.4260    1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.9297    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    3.5146    0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -1.1190   -0.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.6626    0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -0.4335   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -0.7813   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.3386   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.0857    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.3760    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    1.4708   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.4079   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    2.7034    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.7195   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.1276    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    2.7526   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    1.1606    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    2.4730    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.1823   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -1.0971   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -0.0176   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -3.3677    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    0.8475   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    1.7671   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    3.2892    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.4266    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    1.9572   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.8876    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    3.7746   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.9433    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    3.2774    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.7775   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCN1C=C(SC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

> <INCHI_KEY>
YWJXYUXIPSIOGG-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O4S

> <MOLECULAR_WEIGHT>
294.326

> <EXACT_MASS>
294.067427636

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003397938018975877

> <JCHEM_AVERAGE_POLARIZABILITY>
29.350552501040852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7729911553333331

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119126900812514

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467307280335396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747246561028084

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
75.68190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$