56370778
  -OEChem-04192409332D

 53 55  0     0  0  0  0  0  0999 V2000
    8.6291    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    3.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -3.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -4.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    4.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5778    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778    4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -3.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    5.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    4.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1442    5.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3862    5.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -3.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -5.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -5.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -2.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -3.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -1.7587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -2.3577    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 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  5 29  2  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 51  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  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 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56370778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABwAAAHgQYQAAADQjF0wSz0YfMEAqqACdydHDS0BthArAdyBg4ZIiIKCLAmZGEIAxgnALIyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(3,4-dihydro-2<I>H</I>-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)thio]-N-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N6O3S2/c1-12(2)17-21-22-18(24(17)3)28-11-16(25)20-13-6-4-7-14(10-13)29(26,27)23-15-8-5-9-19-15/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,19,23)(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KBZIEBUGDKWKEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
436.13513100

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N6O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NN=C(N1C)SCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NN=C(N1C)SCC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=NCCC3

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.13513100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  22  8
18  21  8
18  24  8
21  23  8
23  26  8
24  27  8
26  27  8
8  17  8
8  22  8
9  11  8
9  17  8

$$$$