1084214
  -OEChem-04172420362D

 54 56  0     0  0  0  0  0  0999 V2000
    5.4641    4.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    4.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    6.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    6.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    5.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    6.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    6.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    5.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    7.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    7.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    7.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    7.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 45  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 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1084214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAzh2AYyz4LABAKIAiXSWHLCCBAlIgAIiBlObMgOJjLEtZ+HOSjk1BHY6YeY2SOeCIAAAAAAAAARAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-oxo-2-[4-(1-pyrrolidinylsulfonyl)phenoxy]ethyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(4-pyrrolidinosulfonylphenoxy)acetyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SUCVJZXXTIMWSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
432.13550766

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.13550766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8

$$$$