
 CHEMBL289902

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.6875   -0.3141   -3.2868 C   0  0  0  0  0
    2.6645   -0.0406   -2.1244 C   0  0  0  0  0
    2.6126    1.3381   -1.5231 N   0  0  0  0  0
    1.2020    1.6175   -1.0888 C   0  0  0  0  0
    1.0485    2.8700   -0.1947 C   0  0  0  0  0
    1.9479    2.7906    1.0506 C   0  0  0  0  0
    3.3904    2.5825    0.5612 C   0  0  0  0  0
    3.4887    1.3083   -0.3062 C   0  0  0  0  0
    1.5211    1.7228    1.9564 N   0  0  0  0  0
    2.1065    1.5195    3.1732 C   0  0  0  0  0
    2.9986    2.2667    3.5563 O   0  0  0  0  0
    1.6265    0.3943    4.0862 C   0  0  0  0  0
    1.9391    0.7351    5.5365 C   0  0  0  0  0
    2.7740   -0.0933    6.3127 C   0  0  0  0  0
    3.0584    0.2475    7.6402 C   0  0  0  0  0
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    1.3928    1.8956    6.1159 C   0  0  0  0  0
    0.9382    3.8080    8.2155 Br  0  0  0  0  0
    3.3077   -1.2218    5.7958 O   0  0  0  0  0
    3.0505   -1.6729    4.5475 C   0  0  0  0  0
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    1.9740   -1.4731    2.3777 C   0  0  0  0  0
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    3.3494   -3.4022    2.8742 C   0  0  0  0  0
    3.6054   -2.8934    4.1470 C   0  0  0  0  0
    2.1739   -3.4028    0.2538 Br  0  0  0  0  0
    3.0708    2.3680   -2.5294 C   0  0  0  0  0
    4.4850    2.1616   -3.1018 C   0  0  0  0  0
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    5.9643    1.2123   -4.8878 C   0  0  0  0  0
    6.3078    2.1516   -6.0245 C   0  0  0  0  0
    6.3129    3.6345   -5.6091 C   0  0  0  0  0
    7.1191    3.9512   -4.3322 C   0  0  0  0  0
    6.3217    3.9831   -2.9972 C   0  0  0  0  0
    5.6972    2.7163   -2.3562 C   0  0  0  0  0
   -1.7620   -2.3616   -4.8405 I   0  0  0  0  0
    1.8430   -1.3522   -3.6489 H   0  0  0  0  0
    1.8381    0.3640   -4.1446 H   0  0  0  0  0
    0.6311   -0.2439   -2.9581 H   0  0  0  0  0
    3.6950   -0.2731   -2.4704 H   0  0  0  0  0
    2.4254   -0.8054   -1.3516 H   0  0  0  0  0
    0.5348    1.7599   -1.9670 H   0  0  0  0  0
    0.8049    0.7462   -0.5222 H   0  0  0  0  0
    1.3146    3.7760   -0.7770 H   0  0  0  0  0
   -0.0131    2.9879    0.1129 H   0  0  0  0  0
    1.8707    3.7561    1.5982 H   0  0  0  0  0
    4.0958    2.5022    1.4118 H   0  0  0  0  0
    3.6968    3.4793   -0.0097 H   0  0  0  0  0
    3.2070    0.4552    0.3528 H   0  0  0  0  0
    4.5451    1.1179   -0.5823 H   0  0  0  0  0
    0.7216    1.1325    1.6910 H   0  0  0  0  0
    0.5187    0.3198    4.0226 H   0  0  0  0  0
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    4.2344   -3.4514    4.8297 H   0  0  0  0  0
    3.0195    3.4020   -2.1366 H   0  0  0  0  0
    2.3507    2.4057   -3.3750 H   0  0  0  0  0
    3.7533    1.2315   -4.8515 H   0  0  0  0  0
    5.9620    0.1547   -5.2266 H   0  0  0  0  0
    6.7855    1.2740   -4.1515 H   0  0  0  0  0
    7.3266    1.8711   -6.3725 H   0  0  0  0  0
    5.6070    2.0175   -6.8769 H   0  0  0  0  0
    6.7839    4.1616   -6.4685 H   0  0  0  0  0
    5.2858    4.0457   -5.5020 H   0  0  0  0  0
    7.4551    5.0059   -4.4502 H   0  0  0  0  0
    8.0436    3.3375   -4.2723 H   0  0  0  0  0
    5.5140    4.7420   -3.0978 H   0  0  0  0  0
    7.0391    4.3774   -2.2436 H   0  0  0  0  0
    5.3530    3.0813   -1.3743 H   0  0  0  0  0
    6.4526    1.9358   -2.1307 H   0  0  0  0  0
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M  CHG  2   3   1  37  -1
M  END

>  <Chemical Name>
CHEMBL289902

>  <PubChem CID>
11803141

>  <Formula>
C30H37Br2IN2O2

>  <Molecular Weight>
744.350000

>  <IUPAC Name>
2,7-dibromo-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Br)OC4=C2C=C(C=C4)Br)CC5=CCCCCCC5.[I-]

>  <Isomeric SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Br)OC4=C2C=C(C=C4)Br)C/C/5=C/CCCCCC5.[I-]

>  <InChI Std. ID>
InChI=1S/C30H36Br2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

>  <InChI Key>
CBKJUNSKQBCMGG-LQGGPMKRSA-N

