49795172
  -OEChem-04232402382D

 50 52  0     1  0  0  0  0  0999 V2000
    6.2462    3.1288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    2.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944    4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    4.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    3.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    5.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    4.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    6.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -5.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -6.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -6.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADI7B2CYyB4NABAKIAiFSEHBCCBAgJQAIiBmOCogMZjKFtzuUMCAkxhGIqAecyICOAIAAAAABAAABAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2-chlorophenyl)acetyl]-N-(4-methoxyphenyl)sulfonyl-2-methyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2-chlorophenyl)-1-oxoethyl]-N-(4-methoxyphenyl)sulfonyl-2-methyl-2-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2-chlorophenyl)acetyl]-<I>N</I>-(4-methoxyphenyl)sulfonyl-2-methylazetidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-(2-chlorophenyl)acetyl]-N-(4-methoxyphenyl)sulfonyl-2-methylazetidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-chlorophenyl)ethanoyl]-N-(4-methoxyphenyl)sulfonyl-2-methyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2-chlorophenyl)acetyl]-N-(4-methoxyphenyl)sulfonyl-2-methyl-azetidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN2O5S/c1-20(11-12-23(20)18(24)13-14-5-3-4-6-17(14)21)19(25)22-29(26,27)16-9-7-15(28-2)8-10-16/h3-10H,11-13H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HUJJSUJJNGJKPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
436.0859706

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCN1C(=O)CC2=CC=CC=C2Cl)C(=O)NS(=O)(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCN1C(=O)CC2=CC=CC=C2Cl)C(=O)NS(=O)(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.0859706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  3
17  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8

$$$$