3111
  -OEChem-09041812423D

 38 39  0     1  0  0  0  0  0999 V2000
    3.5213   -0.9329    0.8472 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -1.5307   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.2523    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.2258    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.2456    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.5293    0.4350 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088    0.2422    0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.2751   -1.2464 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.0730    0.5916   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    1.7004   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -0.4068   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.9183   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.1563    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.9862    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    2.0292    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.0076   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -1.5095   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.8008    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -1.9016   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    0.4086    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.9426   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.9607   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.8400   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.9609   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    3.2127    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    3.8081   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    3.1242    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.7001    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    1.6872    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.4075   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    1.8451   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.3396   -3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -2.2882   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    1.8651    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -2.9540   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    1.1556    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -1.2478   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -2.1292    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  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
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CS(O)(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

> <INCHI_KEY>
LVWZTYCIRDMTEY-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O4S

> <MOLECULAR_WEIGHT>
311.36

> <EXACT_MASS>
311.093977213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.408910265642206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.8189573360234469

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4194135812767827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5361955480110309

> <JCHEM_POLAR_SURFACE_AREA>
81.16

> <JCHEM_REFRACTIVITY>
80.04120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metamizole

> <JCHEM_VEBER_RULE>
0

$$$$