452705
  -OEChem-05102401082D

 71 78  0     1  0  0  0  0  0999 V2000
   11.0682    2.8607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    2.4108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    2.3707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    3.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8724    2.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6864    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    3.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.6034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7095   -3.6721    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9531    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -2.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -2.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141   -4.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -4.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    4.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -4.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992   -4.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -4.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    3.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    4.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -2.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -2.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    4.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    4.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -4.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409   -3.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964   -0.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    3.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8465    0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 38  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 30  1  0  0  0  0
 16 35  2  0  0  0  0
 17 31  1  0  0  0  0
 17 36  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 28  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 29  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 32  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 34  1  0  0  0  0
 26 36  1  0  0  0  0
 27 33  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 37  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
452705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAA8eIECAAAAAACxQAAAHgQAAAAADAzB2AQwx4MABAKgAyRiRHDCCEAhIAAIiBgsTJgMJiLEsZuGOCjmwBnI6AeQ0OMOOAACAkAOAABwAAQEgBwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1<SUP>5,9</SUP>.0<SUP>2,17</SUP>.0<SUP>4,15</SUP>.0<SUP>23,27</SUP>.0<SUP>13,28</SUP>]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranylsulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
MPLHNVLQVRSVEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
624.1155567

> <PUBCHEM_MOLECULAR_FORMULA>
C31H29ClN2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
625.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)Cl)S(=O)(=O)[O-])CCC7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)Cl)S(=O)(=O)[O-])CCC7

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.1155567

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
12  14  8
12  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  35  8
17  36  8
18  25  8
19  26  8
25  35  8
26  36  8
37  38  8
37  39  8
38  40  8
39  41  8
40  42  8
41  42  8

$$$$