213053
  -OEChem-05132406422D

 38 40  0     0  0  0  0  0  0999 V2000
    6.2686   -3.8289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    2.5189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.5055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564   -3.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    3.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -1.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -2.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    3.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    3.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  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  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQBEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwYQQAAADA6B3i4315cMFAKgAyRjZHDCiD0xNqAJ2DgufpiMbuLFuZvUMChswBPI6CeQ0IMOIAQAAAAAAABACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1-imidazolyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-chloranyl-5-(3-fluoranyl-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-chloro-5-(3-fluoro-4-methoxy-phenyl)imidazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KYXDNECMRLFQMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
381.0350183

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClFN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.0350183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
11  14  8
11  15  8
12  20  8
12  21  8
13  18  8
13  19  8
14  18  8
15  19  8
20  22  8
21  23  8
22  24  8
23  24  8
7  10  8
7  16  8
8  16  8
8  17  8

$$$$