2156586
  -OEChem-04262405472D

 47 50  0     0  0  0  0  0  0999 V2000
    9.2619   -3.5318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    3.6152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    4.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    0.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    2.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    1.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    4.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    5.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    4.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2156586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABkAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgYQAAAADArF3iSwwfLJkAisAyVyVACDgKAhDzBImb04ZpgIIPLhl5GEIAxglgDoyAcYiMAOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]thio]ethyl]-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[2-(4-chlorophenyl)-1<I>H</I>-indol-3-yl]sulfanyl]ethyl]-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-thiophen-2-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]thio]ethyl]-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClN2OS2/c23-16-9-7-15(8-10-16)21-22(18-5-1-2-6-19(18)25-21)28-13-11-24-20(26)14-17-4-3-12-27-17/h1-10,12,25H,11,13-14H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HXVDUBSCRLLWST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
426.0627333

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)SCCNC(=O)CC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)Cl)SCCNC(=O)CC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
98.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.0627333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
11  18  8
11  19  8
12  16  8
13  17  8
16  17  8
18  20  8
19  21  8
20  24  8
21  24  8
25  26  8
26  27  8
27  28  8
3  25  8
3  28  8
5  10  8
5  9  8
7  10  8
7  12  8
7  8  8
8  9  8

$$$$