
 CID 457678

 73 76  0  0  0  0  0  0  0  0999 V2000
    9.2678    7.2773   -3.6838 C   0  0  0  0  0
    8.5195    5.9603   -3.6575 C   0  0  0  0  0
    7.1313    6.1960   -3.8886 O   0  0  0  0  0
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    4.4739    6.3910   -4.5472 C   0  0  0  0  0
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    3.8716    5.8269   -2.1358 C   0  0  0  0  0
    2.7169    6.6457   -2.4904 N   0  0  0  0  0
    3.1541    7.9337   -3.0545 C   0  0  0  0  0
    4.4242    7.7861   -3.9146 C   0  0  0  0  0
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    0.2263   -0.3990   -2.8596 C   0  0  0  0  0
   -0.1137   -0.6363   -1.5324 C   0  0  0  0  0
   -0.7221    0.3303   -0.7440 N   0  0  0  0  0
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   -1.6897    2.5620   -0.3944 C   0  0  0  0  0
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    0.3424    1.1011   -4.8599 C   0  0  0  0  0
    1.4442    7.8187   -0.6771 C   0  0  0  0  0
    5.2569    6.2994   -7.0083 C   0  0  0  0  0
    4.2326    7.1285   -7.4847 C   0  0  0  0  0
    3.9364    7.1669   -8.8497 C   0  0  0  0  0
    4.6661    6.3794   -9.7380 C   0  0  0  0  0
    5.6896    5.5537   -9.2755 C   0  0  0  0  0
    5.9882    5.5171   -7.9107 C   0  0  0  0  0
    4.2727    6.4436  -11.5856 Br  0  0  0  0  0
   10.3319    7.1241   -3.4855 H   0  0  0  0  0
    8.8617    7.9618   -2.9322 H   0  0  0  0  0
    9.1564    7.7688   -4.6557 H   0  0  0  0  0
    8.6144    5.4982   -2.6698 H   0  0  0  0  0
    8.9254    5.2544   -4.3922 H   0  0  0  0  0
    3.5376    6.2646   -5.1094 H   0  0  0  0  0
    5.3991    4.8131   -3.2809 H   0  0  0  0  0
    3.7879    4.4842   -3.8305 H   0  0  0  0  0
    3.6577    4.9632   -1.5052 H   0  0  0  0  0
    4.6200    6.4091   -1.5827 H   0  0  0  0  0
    2.3635    8.3552   -3.6834 H   0  0  0  0  0
    3.3763    8.6638   -2.2673 H   0  0  0  0  0
    4.4478    8.5720   -4.6777 H   0  0  0  0  0
    5.3116    7.9472   -3.2891 H   0  0  0  0  0
    0.3233    7.6221   -3.2649 H   0  0  0  0  0
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    2.0774    5.1743   -0.1288 H   0  0  0  0  0
    0.6755   -1.1992   -3.4443 H   0  0  0  0  0
    0.0498   -1.5686   -1.0121 H   0  0  0  0  0
   -2.1152    3.4026   -0.9494 H   0  0  0  0  0
   -0.9832    2.9560    0.3428 H   0  0  0  0  0
   -2.5214    2.0866    0.1350 H   0  0  0  0  0
    0.9705    1.9904   -4.9675 H   0  0  0  0  0
   -0.5721    1.2211   -5.4505 H   0  0  0  0  0
    0.8978    0.2578   -5.2836 H   0  0  0  0  0
    0.5505    7.7692   -0.0437 H   0  0  0  0  0
    1.4000    8.7853   -1.1921 H   0  0  0  0  0
    2.3174    7.8175   -0.0161 H   0  0  0  0  0
    3.6675    7.7705   -6.8154 H   0  0  0  0  0
    3.1445    7.8200   -9.2083 H   0  0  0  0  0
    6.2648    4.9425   -9.9659 H   0  0  0  0  0
    6.7936    4.8778   -7.5552 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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  3  4  1  0  0  0
  4  5  2  0  0  0
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 34 72  1  0  0  0
 35 73  1  0  0  0
M  CHG  2  24   1  27  -1
M  END

>  <Chemical Name>
CID 457678

>  <PubChem CID>
457678

>  <Formula>
C28H37BrN4O3

>  <Molecular Weight>
557.533000

>  <IUPAC Name>
[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3

>  <InChI Key>
ZGDKVKUWTCGYOA-UHFFFAOYSA-N

