27444364
  -OEChem-04262410312D

 53 56  0     0  0  0  0  0  0999 V2000
    6.4021    4.2658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -3.3220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    4.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    4.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    5.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    5.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2682    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    5.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    6.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    6.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    5.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    6.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    7.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    7.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    6.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    3.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    3.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   -0.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    0.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -6.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -5.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -7.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -7.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  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
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27444364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQQAAADAjF3gSxkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-phenylthiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-phenyl-2-thiazolyl)-3-[4-(1-pyrrolidinylsulfonyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenylthiazol-2-yl)-3-(4-pyrrolidinosulfonylphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S2/c26-21(24-22-23-20(16-29-22)18-6-2-1-3-7-18)13-10-17-8-11-19(12-9-17)30(27,28)25-14-4-5-15-25/h1-3,6-9,11-12,16H,4-5,10,13-15H2,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCXKEKCCALURTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
441.11808395

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.11808395

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
2  22  8
2  25  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  22  8
8  23  8

$$$$