
 BDBM81855

 88 91  0  0  0  0  0  0  0  0999 V2000
    3.4063   12.7014   -4.0753 C   0  0  0  0  0
    2.6381   12.1585   -2.8864 C   0  0  0  0  0
    3.5301   11.4721   -1.9952 O   0  0  0  0  0
    3.9338   12.1614   -0.8933 C   0  0  0  0  0
    3.6556   13.3250   -0.6375 O   0  0  0  0  0
    4.7510   11.2724    0.0110 C   0  0  0  0  0
    6.1462   11.0071   -0.5461 C   0  0  0  0  0
    6.9309   10.0734    0.3787 C   0  0  0  0  0
    8.3335    9.7720   -0.1547 C   0  0  0  0  0
    9.0920    8.8518    0.8006 C   0  0  0  0  0
   10.4367    8.5738    0.3327 N   0  0  0  0  0
   10.7360    7.4188   -0.3469 C   0  0  0  0  0
    9.8668    6.6041   -0.6529 O   0  0  0  0  0
   12.0840    7.2367   -0.6530 N   0  0  0  0  0
   12.4964    5.8588   -0.9281 C   0  0  0  0  0
   13.7845    5.7533   -1.7424 C   0  0  0  0  0
   14.9367    6.5809   -1.1311 C   0  0  0  0  0
   14.4037    8.0304   -1.1225 C   0  0  0  0  0
   13.1476    8.1671   -0.2628 C   0  0  0  0  0
   15.3714    6.1396    0.2158 N   0  0  0  0  0
   15.6510    4.7031    0.3668 C   0  0  0  0  0
   16.9994    4.2687   -0.2078 C   0  0  0  0  0
   18.1406    5.0776    0.4038 C   0  0  0  0  0
   17.8893    6.5770    0.2080 C   0  0  0  0  0
   16.4950    6.9198    0.7866 C   0  0  0  0  0
   18.9591    7.4316    0.8977 C   0  0  0  0  0
   18.6544    8.1559    1.8488 O   0  0  0  0  0
   20.2652    7.3747    0.4365 N   0  0  0  0  0
   20.7278    6.8182   -0.8435 C   0  0  0  0  0
   21.2090    7.9291   -1.8063 C   0  0  0  0  0
   22.1740    8.8519   -1.1705 N   0  0  0  0  0
   21.7382    9.3475    0.1572 C   0  0  0  0  0
   21.2839    8.2107    1.0915 C   0  0  0  0  0
   23.5097    8.4278   -1.2267 C   0  0  0  0  0
   24.1574    8.3859   -2.4616 C   0  0  0  0  0
   25.5020    8.0304   -2.5297 C   0  0  0  0  0
   26.1760    7.7119   -1.3608 C   0  0  0  0  0
   25.4761    7.7606   -0.1629 C   0  0  0  0  0
   24.1708    8.1219   -0.0902 N   0  0  0  0  0
   26.1679    7.4286    1.1251 C   0  0  0  0  0
    2.7272   13.1805   -4.7870 H   0  0  0  0  0
    3.9415   11.8964   -4.5896 H   0  0  0  0  0
    4.1551   13.4329   -3.7563 H   0  0  0  0  0
    1.9030   11.4230   -3.2286 H   0  0  0  0  0
    2.0823   12.9563   -2.3814 H   0  0  0  0  0
    4.1983   10.3384    0.1673 H   0  0  0  0  0
    4.8194   11.7608    0.9908 H   0  0  0  0  0
    6.6824   11.9570   -0.6621 H   0  0  0  0  0
    6.0732   10.5628   -1.5460 H   0  0  0  0  0
    6.3793    9.1327    0.4987 H   0  0  0  0  0
    7.0087   10.5285    1.3740 H   0  0  0  0  0
    8.8913   10.7080   -0.2828 H   0  0  0  0  0
    8.2651    9.3058   -1.1449 H   0  0  0  0  0
    8.5464    7.9125    0.9458 H   0  0  0  0  0
    9.1911    9.3300    1.7817 H   0  0  0  0  0
   11.1811    8.9828    0.8730 H   0  0  0  0  0
   11.6984    5.3302   -1.4618 H   0  0  0  0  0
   12.6112    5.3594    0.0414 H   0  0  0  0  0
   14.0642    4.7038   -1.8782 H   0  0  0  0  0
   13.5846    6.1286   -2.7560 H   0  0  0  0  0
   15.7852    6.5270   -1.8239 H   0  0  0  0  0
   15.1611    8.7491   -0.7968 H   0  0  0  0  0
   14.1570    8.3229   -2.1528 H   0  0  0  0  0
   13.3700    7.9906    0.7961 H   0  0  0  0  0
   12.7837    9.1957   -0.3565 H   0  0  0  0  0
   14.8518    4.0798   -0.0434 H   0  0  0  0  0
   15.6427    4.4726    1.4410 H   0  0  0  0  0
   17.1584    3.2042   -0.0005 H   0  0  0  0  0
   17.0027    4.3861   -1.2980 H   0  0  0  0  0
   18.2175    4.8522    1.4762 H   0  0  0  0  0
   19.0884    4.7555   -0.0361 H   0  0  0  0  0
   17.8937    6.8340   -0.8576 H   0  0  0  0  0
   16.4999    6.7275    1.8696 H   0  0  0  0  0
   16.3105    7.9957    0.7155 H   0  0  0  0  0
   19.9457    6.2446   -1.3412 H   0  0  0  0  0
   21.5525    6.1327   -0.6143 H   0  0  0  0  0
   21.6090    7.4737   -2.7201 H   0  0  0  0  0
   20.3393    8.5229   -2.1135 H   0  0  0  0  0
   22.5146    9.9592    0.6332 H   0  0  0  0  0
   20.8875   10.0201   -0.0138 H   0  0  0  0  0
   22.1171    7.5510    1.3549 H   0  0  0  0  0
   20.9090    8.6386    2.0265 H   0  0  0  0  0
   23.6299    8.6739   -3.3646 H   0  0  0  0  0
   26.0189    8.0210   -3.4845 H   0  0  0  0  0
   27.2261    7.4401   -1.3850 H   0  0  0  0  0
   25.4546    7.4049    1.9551 H   0  0  0  0  0
   26.9308    8.1807    1.3481 H   0  0  0  0  0
   26.6421    6.4441    1.0592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
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 11 12  1  0  0  0
 11 56  1  0  0  0
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 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
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 34 35  2  0  0  0
 35 36  1  0  0  0
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 36 37  2  0  0  0
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 37 38  1  0  0  0
 37 85  1  0  0  0
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 38 40  1  0  0  0
 40 86  1  0  0  0
 40 87  1  0  0  0
 40 88  1  0  0  0
M  END

>  <Chemical Name>
BDBM81855

>  <PubChem CID>
23626729

>  <Formula>
C30H48N6O4

>  <Molecular Weight>
556.752000

>  <IUPAC Name>
ethyl 6-[[4-[3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carbonyl]amino]hexanoate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)CCCCCNC(=O)N1CCC(CC1)N2CCCC(C2)C(=O)N3CCN(CC3)C4=CC=CC(=N4)C

>  <Isomeric SMILES>
CCOC(=O)CCCCCNC(=O)N1CCC(CC1)N2CCCC(C2)C(=O)N3CCN(CC3)C4=CC=CC(=N4)C

>  <InChI Std. ID>
InChI=1S/C30H48N6O4/c1-3-40-28(37)12-5-4-6-15-31-30(39)35-17-13-26(14-18-35)36-16-8-10-25(23-36)29(38)34-21-19-33(20-22-34)27-11-7-9-24(2)32-27/h7,9,11,25-26H,3-6,8,10,12-23H2,1-2H3,(H,31,39)

>  <InChI Key>
BFOWRVWCOPSWHQ-UHFFFAOYSA-N

