11675994
  -OEChem-10242214283D

 57 59  0     0  0  0  0  0  0999 V2000
   -4.9573    1.1143    0.0890 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    4.5338   -0.6332 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    2.7200   -1.2284 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3329    1.3170    0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.2266    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.3419    0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.7713   -0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.1984    0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.7672    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.3665    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    1.0920   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.7425    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.8684    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.5939   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    3.1886   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -2.4862   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -3.2777   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -0.8501    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -1.7620    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -4.5477   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -3.7829    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -2.5249   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.2765    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.5536    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -0.4292    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    0.4683    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.3846   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    1.3507   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    1.2981    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.8731    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    1.1827    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.7385   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.5888   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.9600    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.1648    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    3.3953    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    3.2418    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.7781   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    3.0988   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -4.2606   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -5.1843   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -5.1557   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -4.3518    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -4.4603    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -3.0088    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -1.9165   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.8831   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -3.2396   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.9367    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -2.2519   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.3169    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -1.0586    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    0.0982   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.5104   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.8826   -3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779    1.6616   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    2.2524   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(=O)(=O)NC1=CC=C2N(CC3CCC(F)(F)CC3)C(=NC2=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3

> <INCHI_KEY>
ZAGGGZCIFUQHOH-UHFFFAOYSA-N

> <FORMULA>
C20H29F2N3O2S

> <MOLECULAR_WEIGHT>
413.53

> <EXACT_MASS>
413.194854686

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12258184629372335

> <JCHEM_AVERAGE_POLARIZABILITY>
43.935477355770516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.8890570429999998

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.106253804388583

> <JCHEM_PKA_STRONGEST_BASIC>
6.176006350106334

> <JCHEM_POLAR_SURFACE_AREA>
63.99

> <JCHEM_REFRACTIVITY>
105.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$