70680670
  -OEChem-05142403142D

 44 47  0     0  0  0  0  0  0999 V2000
    3.0000    3.2630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -1.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -5.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    4.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    4.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -5.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -5.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -6.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -5.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -4.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    4.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    5.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    5.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    4.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    5.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    6.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    6.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    5.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAGAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQQAAADQjF3gSxkZLIEAqsAyVydHDC8LlhCjkJiD04JJiIILKgmRGEIAhokQKIiCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]cyclopropanecarboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O3S2/c21-16(13-3-4-13)19-17-18-15(11-24-17)12-5-7-14(8-6-12)25(22,23)20-9-1-2-10-20/h5-8,11,13H,1-4,9-10H2,(H,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PXTQLJGFLZXQRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
377.08678382

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CC4

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.08678382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
17  18  8
17  19  8
18  22  8
19  23  8
2  20  8
2  25  8
21  22  8
21  23  8
24  25  8
8  20  8
8  24  8

$$$$