17134
  -OEChem-10051719333D

 35 36  0     0  0  0  0  0  0999 V2000
    1.5093   -2.1522   -0.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.7871    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -2.6828   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.1724    1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.6849    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -2.1200    0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.6464   -1.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    3.6116   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.2588   -1.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.4598   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -1.2739   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.1508    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.2819   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.1717    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.5029    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    1.6341   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.2445   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.5675   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.8447   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.3707    2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    2.3999   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.1175    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.4049    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.1718   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    1.9678    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.2014   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -1.1158   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    4.0552    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    4.1501   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.0782    3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.4633    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.0353    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    3.2559    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.7766   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    2.7842   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O4S

> <MOLECULAR_WEIGHT>
310.329

> <EXACT_MASS>
310.073575646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8842070641385106

> <JCHEM_AVERAGE_POLARIZABILITY>
30.008576424630796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5820473146666669

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.117601440781686

> <JCHEM_PKA_STRONGEST_BASIC>
3.440795218301295

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.8083

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$