4500671
  -OEChem-06191311522D

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    2.3621   -3.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.5322   -1.7901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0322    3.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    3.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -3.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    4.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -2.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    5.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8982    6.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    4.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    4.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    6.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    6.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    6.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    6.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -5.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -6.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  8 26  2  0  0  0  0
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 27 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4500671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABmAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYQQAAADArl3iaxkZLIFAqsAyVydHDC8LllDzkJiD04JtiKILKhnxGHIQhogQKYjacYiICOFAAAAACBAAAoAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichloro-N-[4-(4-morpholinosulfonylphenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichloro-N-[4-[4-(4-morpholinylsulfonyl)phenyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2,4-dichloro-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(chloranyl)-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichloro-N-[4-(4-morpholinosulfonylphenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17Cl2N3O4S2/c21-14-3-6-16(17(22)11-14)19(26)24-20-23-18(12-30-20)13-1-4-15(5-2-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UKTDTILMCZMBTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
497.003753

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17Cl2N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.40268

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.003753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  24  8
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  23  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  23  8
4  24  8

$$$$