6603671
  -OEChem-04262411032D

 56 58  0     0  0  0  0  0  0999 V2000
    4.4030    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3568    7.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    7.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   10.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    6.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    7.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    6.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   11.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   10.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121   12.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   11.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   12.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    9.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    8.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    7.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291    5.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503    7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    7.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   10.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   11.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   10.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    9.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   12.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   12.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   11.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   11.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   12.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   12.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    9.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    9.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    9.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    8.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    5.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    5.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    5.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670    7.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    8.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 56  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABGAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAAB8AAAHgYIAAAACAbl0yaxFocMFEiqAKpypASS2AtkJbAdyAGeDsiOLjKFvzuHOSjkyBOYqYeYUQIAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[[5-[(4-chlorophenoxy)methyl]-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[5-[(4-chlorophenoxy)methyl]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[[5-[(4-chloranylphenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[[5-[(4-chlorophenoxy)methyl]-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]ethyl]piperidine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClN4O2S.ClH/c22-17-6-8-18(9-7-17)28-16-20-23-24-21(26(20)15-19-5-4-13-27-19)29-14-12-25-10-2-1-3-11-25;/h4-9,13H,1-3,10-12,14-16H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
VOWUCVGOEXWYHP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
468.1153526

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26Cl2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCSC2=NN=C(N2CC3=CC=CO3)COC4=CC=C(C=C4)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCSC2=NN=C(N2CC3=CC=CO3)COC4=CC=C(C=C4)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.1153526

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
22  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  21  8
4  24  8
7  17  8
7  19  8
8  17  8
8  9  8
9  19  8

$$$$