151172
  -OEChem-10061700063D

 36 36  0     0  0  0  0  0  0999 V2000
   -1.6534    1.9850   -0.0948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    2.0545    1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.9726   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.2449   -0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.0576   -0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.8523    0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.1804    1.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -0.6584    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.7529    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    0.3874   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -2.0146    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.2012    1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -1.3588   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.2661   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.9955   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -2.1359   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    2.0439   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -1.1223   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    0.6847    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.3456    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087   -2.9182    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -0.6832    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.0493    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -2.2736    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.4437   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -1.1776   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.9918   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.1604   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -3.1299   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.3647   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.0660   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    1.8067   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    2.3398   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.2608    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.6800    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.6635    2.3807 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 10  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=C(C=C1S(C)(=O)=O)C(=O)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

> <INCHI_KEY>
IWXNYAIICFKCTM-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O3S

> <MOLECULAR_WEIGHT>
283.35

> <EXACT_MASS>
283.099062593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.002816941865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-3-methanesulfonyl-4-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.6340947553333336

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.691584649183618

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.271475540988469

> <JCHEM_PKA_STRONGEST_BASIC>
7.618244459096775

> <JCHEM_POLAR_SURFACE_AREA>
113.11

> <JCHEM_REFRACTIVITY>
84.16750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-4-isopropyl-3-methanesulfonylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$