9799487
  -OEChem-10051722543D

 36 36  0     0  0  0  0  0  0999 V2000
    3.0984   -0.8404   -0.3796 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    1.9623    0.3893 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.4681   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.0041    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    2.0378   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    3.0398    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.5528    1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.6072    0.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.3408   -1.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    2.2090   -1.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.7398   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    0.4694    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.8682    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -1.9086   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.5097    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.6591    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -1.1641   -2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.7633    1.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -3.1345    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.5894    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.0536   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.8525   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.4451    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.3519   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.1201   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -1.2092   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.3965    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    2.1083    2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.7289    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -3.4835    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -3.0130   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -3.9363   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    2.8370   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.4680   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -0.5972   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.7080   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=C(C=C1C(=O)NC(N)=N)S(C)(=O)=O)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)

> <INCHI_KEY>
GROMEQPXDKRRIE-UHFFFAOYSA-N

> <FORMULA>
C11H15N3O5S2

> <MOLECULAR_WEIGHT>
333.38

> <EXACT_MASS>
333.045312943

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.388558893302932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-carbamimidoyl-4,5-dimethanesulfonyl-2-methylbenzamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.2571844636666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.243366566767644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.081252604691246

> <JCHEM_PKA_STRONGEST_BASIC>
6.984518015152622

> <JCHEM_POLAR_SURFACE_AREA>
147.24999999999997

> <JCHEM_REFRACTIVITY>
89.02149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimeporide

> <JCHEM_VEBER_RULE>
0

$$$$