57394349
  -OEChem-05092420462D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000    6.2482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.2537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -5.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -1.9382    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3657    1.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    4.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.3994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8757   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6847   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -4.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -4.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   -0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    1.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -3.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -3.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -4.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -5.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    3.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    4.0811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -6.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 49  1  0  0  0  0
  5 23  2  0  0  0  0
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  6 12  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 22  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 34  1  0  0  0  0
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 11 36  1  0  0  0  0
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 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57394349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgYQCAAADQrB3iQyyZPIEgisAyXyXACC8KBlDzgImLU4btgIJrrh15GEcYhk1gHo2ce8yCCOBAAAQAAAAAAIAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethyl]amino]methyl]-1-pyrrolidinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]pyrrolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonylamino]methyl]pyrrolidin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]methyl]pyrrolidino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(26-14)16-5-7-18(24)8-6-16)21(28)25-12-15-9-10-27(13-15)19-4-2-3-17(11-19)23(29)30/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,28)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XFLILJZIWPNEBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
455.1070404

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NCC3CCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NCC3CCN(C3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1070404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
2  21  8
2  24  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  22  8
8  24  8
9  13  3

$$$$