44263561
  -OEChem-05052407372D

 56 58  0     1  0  0  0  0  0999 V2000
    5.8322   -3.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -4.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.6177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -0.3087    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.0643    0.6424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5643   -0.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4765    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167   -1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    1.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287    1.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3972    2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    3.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    2.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    3.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    4.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    5.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    5.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -2.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 53  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 28  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44263561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABGAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgYASAAADCrB2CQyCYIAAgKIAiDSCHDCABAgBQAIilkIBsgIJDqBkxGEcAhmgACImYeYyKCOFAAAIAAAAAQoAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2-(3,4-dichlorophenyl)-5-pentyl-1-(p-tolylsulfonyl)-2,5-dihydropyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-5-amyl-2-(3,4-dichlorophenyl)-1-tosyl-3-pyrroline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25Cl2NO4S/c1-3-4-5-6-17-14-19(23(27)28)22(16-9-12-20(24)21(25)13-16)26(17)31(29,30)18-10-7-15(2)8-11-18/h7-14,17,22H,3-6H2,1-2H3,(H,27,28)/t17-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NQJMZEWMMFXLPD-VGSWGCGISA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
481.0881348

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25Cl2NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C=C(C(N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]1C=C([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.0881348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  15  6
15  19  8
15  20  8
17  22  8
17  23  8
19  24  8
20  25  8
22  28  8
23  29  8
24  27  8
25  27  8
28  30  8
29  30  8
9  11  6

$$$$