6602829
  -OEChem-05122413192D

 55 57  0     1  0  0  0  0  0999 V2000
    9.4896    6.4424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    7.1016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    5.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    9.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    4.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    5.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439    9.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    3.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   11.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   12.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   12.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   11.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   11.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   12.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    8.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   10.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   12.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502    9.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   10.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   10.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   11.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    7.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    8.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   11.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   12.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   13.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   13.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896    6.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 31  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
 12  6  1  1  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 23  2  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQYAAAADCjF3gS+wPLJlEiqAzV3VACSgCB5AjAa2aG4ZJgKYPLAkZGNIAhknADIyAeY2fKOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dimethylphenyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[5-[(1<I>S</I>)-1-amino-2-(1<I>H</I>-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-<I>N</I>-(2,3-dimethylphenyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-[(1S)-1-azanyl-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)ethanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dimethylphenyl)acetamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O2S.ClH/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19;/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28);1H/t17-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMMRHWOSSJELQZ-LMOVPXPDSA-N

> <PUBCHEM_EXACT_MASS>
457.1339239

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(O2)C(CC3=CNC4=CC=CC=C43)N)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C.Cl

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.1339239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
13  14  8
13  16  8
14  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  24  8
22  25  8
24  26  8
25  29  8
26  29  8
3  17  8
3  23  8
5  14  8
5  15  8
12  6  5
7  17  8
7  8  8
8  23  8

$$$$