133079
  -OEChem-05122418342D

 55 58  0     1  0  0  0  0  0999 V2000
    5.5321   -4.6123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8000    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    2.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    6.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    6.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    5.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    5.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    6.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    5.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.9223    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  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 14 11  1  1  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHgQQQAAADBzh2AYwwYMABAKAAiRCQHDCABAhAgAIiBgIbIgIZiLAsZmWMAhmwAHI6AeQwKAOgAQAAAAQAAAACAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[2-[(1S)-isochroman-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[2-[(1S)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl]-1-piperazinyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[2-[(1<I>S</I>)-3,4-dihydro-1<I>H</I>-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-[(1S)-isochroman-1-yl]ethyl]piperazino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNUQCGWXPNGORO-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
401.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CO[C@H](C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  5
15  16  8
15  20  8
16  21  8
17  22  8
17  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8

$$$$