25163487
  -OEChem-04192421402D

 47 50  0     1  0  0  0  0  0999 V2000
    3.6532   -0.5528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351   -0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8864    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8779   -2.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -3.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456   -3.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920   -3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    3.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -2.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -2.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639   -2.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169   -1.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382   -4.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6641   -3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986   -3.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9198   -2.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
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 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25163487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgYQQAAADArB2iQ/8ZLIEAKoAjd3dHDCgDk1ByAJ2Dk4ZtiIIPLBn5GEIQholQLIyacYiICOBAAAgAACAIAIAAEAAAQBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-3-indolin-1-ylsulfonyl-N-(5-methyl-2-pyridyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methyl-2-pyridinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-<I>N</I>-(5-methylpyridin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methylpyridin-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-methylpyridin-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-3-indolin-1-ylsulfonyl-N-(5-methyl-2-pyridyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18ClN3O3S/c1-14-6-9-20(23-13-14)24-21(26)16-7-8-17(22)19(12-16)29(27,28)25-11-10-15-4-2-3-5-18(15)25/h2-9,12-13H,10-11H2,1H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BZSIVNGQBLQMDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
427.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.0757403

> <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>
11  12  8
11  14  8
12  15  8
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
24  25  8
25  27  8
26  27  8
26  28  8
8  24  8
8  28  8

$$$$