19596
  -OEChem-10061700233D

 34 35  0     0  0  0  0  0  0999 V2000
    1.4796   -2.1839   -0.2529 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.7551   -1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.7984    1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    1.9863   -1.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -2.0450   -1.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.6049    0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.4213    0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    3.5365    0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.5043    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.1394    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.1942   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -1.1490   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.4814    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.5362   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    2.1797    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.0162   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.7837   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -0.7673    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -1.2014    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    2.7345   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.9363   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.3826    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.2853   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    1.9717    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    2.0701   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.3291   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -0.5157    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.2003    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.2302    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    4.0042    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    4.0437    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    3.6589   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    3.0064    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    2.1840   -0.6777 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
QKLSCPPJEVXONT-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.9061519325289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.3882168166666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.184579623396715

> <JCHEM_PKA_STRONGEST_BASIC>
3.6562556917018934

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
75.9695

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethomidine

> <JCHEM_VEBER_RULE>
0

$$$$