44263562
  -OEChem-05122419572D

 57 60  0     1  0  0  0  0  0999 V2000
    5.8322   -3.4353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -4.4353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.1565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -1.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    0.1525    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8832    2.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    1.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8614    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    3.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -0.4353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0643    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    2.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    2.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    1.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814    3.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    4.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    3.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    4.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624    4.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    4.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287    1.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9673   -3.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572    0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -2.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 52  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 11 10  1  6  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44263562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABGAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAAAAABQAAAHgYASAAADSrB2CQyCYIAAgKIAiDSCHDCABAgBQAIilkIBsgIJDqBkxGEcAhmgACImYeYyKCOFAAAIAAAAAQoAABAAAAACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25Cl2NO4S/c1-15-6-9-19(10-7-15)32(30,31)27-18(12-16-4-2-3-5-16)14-20(24(28)29)23(27)17-8-11-21(25)22(26)13-17/h6-11,13-14,16,18,23H,2-5,12H2,1H3,(H,28,29)/t18-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VZYDRBGXSFNBHP-JPYJTQIMSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
493.0881348

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25Cl2NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
494.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C(C=C(C2C3=CC(=C(C=C3)Cl)Cl)C(=O)O)CC4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](C=C([C@@H]2C3=CC(=C(C=C3)Cl)Cl)C(=O)O)CC4CCCC4

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.0881348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  10  6
16  19  6
19  22  8
19  23  8
20  24  8
20  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  31  8

$$$$