20959262
  -OEChem-05102418392D

 50 53  0     0  0  0  0  0  0999 V2000
   10.7282   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7641   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20959262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBQAAAHgYQQAAADC7B2CQwD4LABAKIAiTSSHDCCBAgJQAIiJiODsgOJiKFsxuHOijm0BGIqUeQwCAOAAIAAAAIAAAABAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[4-(cyclohexylamino)-2-oxo-chromen-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[4-(cyclohexylamino)-2-oxo-1-benzopyran-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[4-(cyclohexylamino)-2-oxidanylidene-chromen-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[4-(cyclohexylamino)-2-keto-chromen-3-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O4S/c22-14-10-12-16(13-11-14)29(26,27)24-20-19(23-15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-21(20)25/h4-5,8-13,15,23-24H,1-3,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
HJJQNJSKLNUZHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
432.0910560

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=C(C(=O)OC3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.0910560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
15  17  8
16  18  8
16  20  8
17  19  8
18  21  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  18  8
3  19  8

$$$$