24953283
  -OEChem-04242416252D

 45 47  0     1  0  0  0  0  0999 V2000
    7.1753    2.9600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    4.3918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    2.0635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.9306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    0.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585   -0.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    0.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6 29  1  0  0  0  0
  6 45  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  1  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24953283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABGAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgYQCAAADCrB2CQyCYLAAgiMAiHSGACDAIAkDRAIiJEIDsgIJjKhlxGEcQhk1gGonYeYyPCOwAAAIAAAAACAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]-3-thiophenyl]-oxomethyl]amino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-1-[[2,5-bis(chloranyl)-4-[(3-chlorophenyl)methyl]thiophen-3-yl]carbonylamino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1-[[2,5-dichloro-4-(3-chlorobenzyl)thiophene-3-carbonyl]amino]ethyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16Cl3NO3S/c1-11(13-5-7-14(8-6-13)21(27)28)25-20(26)17-16(18(23)29-19(17)24)10-12-3-2-4-15(22)9-12/h2-9,11H,10H2,1H3,(H,25,26)(H,27,28)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQUNVWHOTJLOLI-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
466.991648

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16Cl3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.991648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  17  8
10  18  8
11  12  8
11  19  8
12  20  8
16  24  8
16  25  8
17  21  8
18  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
4  19  8
4  20  8
9  8  5

$$$$