2762612
  -OEChem-04252422352D

 70 77  0     1  0  0  0  0  0999 V2000
    4.9174   -0.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133    3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    3.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    0.8608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1618   -0.6291    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
    7.5866   -4.1348    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
    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
    9.3132    0.8809    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
    9.3247    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1734    0.3709    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
    9.8652    2.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    3.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 39  1  0  0  0  0
  2 70  1  0  0  0  0
  3 39  2  0  0  0  0
  4 40  1  0  0  0  0
  5 40  2  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 31  2  0  0  0  0
 13 27  1  0  0  0  0
 13 32  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 25  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 28  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 29  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2762612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIECAAAAAACxQAAAHgAACAAADAzBmAQwzoMABgCoAyTyTACCCAAlIAAIiAEsTNgMJjLEtZuGeSjmwBnI+YeY2POO6AACAgAaAADQAAQEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_NAME>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-carboxy-3-(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)benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(33(38)39)24(17-20)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
WQZIDRAQTRIQDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
534.21547206

> <PUBCHEM_MOLECULAR_FORMULA>
C33H30N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
534.6

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

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

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.21547206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  14  8
11  15  8
12  31  8
13  32  8
14  22  8
15  23  8
22  31  8
23  32  8
33  34  8
33  35  8
34  37  8
35  36  8
36  38  8
37  38  8
8  10  8
8  12  8
9  11  8
9  13  8

$$$$