
 BDBM50068818

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.7401    2.1181    2.9230 C   0  0  0  0  0
    4.0142    1.6453    2.2698 C   0  0  0  0  0
    5.0927    2.3533    2.4213 N   0  0  0  0  0
    6.2692    1.9294    1.8308 C   0  0  0  0  0
    6.3018    0.9793    0.8675 C   0  0  0  0  0
    5.0260    0.3089    0.4217 C   0  0  0  0  0
    3.9814    0.3226    1.5474 C   0  0  0  0  0
    4.2127   -0.8827    2.4455 C   0  0  0  0  0
    3.7149   -1.9680    2.1719 O   0  0  0  0  0
    5.1033   -0.7208    3.4819 N   0  0  0  0  0
    5.4246   -1.8148    4.3650 C   0  0  0  0  0
    4.4257    0.8694   -0.8693 C   0  0  0  0  0
    4.3103    2.2467   -1.1202 C   0  0  0  0  0
    3.6621    2.7111   -2.2696 C   0  0  0  0  0
    3.1219    1.7948   -3.1781 C   0  0  0  0  0
    3.2390    0.4200   -2.9541 C   0  0  0  0  0
    3.8862   -0.0351   -1.8041 C   0  0  0  0  0
    2.4046    2.2731   -4.3668 N   0  0  0  0  0
    1.9519    1.4253   -5.1493 O   0  0  0  0  0
    2.2836    3.4985   -4.5132 O   0  0  0  0  0
    7.5973    0.5443    0.2507 C   0  0  0  0  0
    8.4462    1.3522   -0.1001 O   0  0  0  0  0
    7.7312   -0.8192    0.1352 N   0  0  0  0  0
    8.9286   -1.4715   -0.3804 C   0  0  0  0  0
    8.5714   -2.4267   -1.5195 C   0  0  0  0  0
    9.6235   -3.5183   -1.7665 C   0  0  0  0  0
   11.0095   -3.0588   -1.9463 N   0  0  0  0  0
   11.1708   -2.1730   -3.1064 C   0  0  0  0  0
   12.6140   -1.6614   -3.2098 C   0  0  0  0  0
   13.6478   -2.8086   -3.3009 C   0  0  0  0  0
   13.3668   -3.7817   -2.1195 C   0  0  0  0  0
   11.9044   -4.2247   -2.0553 C   0  0  0  0  0
   15.0780   -2.2061   -3.2446 C   0  0  0  0  0
   15.7702   -1.8437   -4.4174 C   0  0  0  0  0
   17.0584   -1.2996   -4.3736 C   0  0  0  0  0
   17.6845   -1.0859   -3.1528 C   0  0  0  0  0
   17.0156   -1.4024   -1.9776 C   0  0  0  0  0
   15.7263   -1.9456   -2.0225 C   0  0  0  0  0
   13.4620   -3.6338   -4.6048 C   0  0  0  0  0
   13.6928   -4.8336   -4.7024 O   0  0  0  0  0
   13.0829   -2.8438   -5.6512 O   0  0  0  0  0
   13.0983   -3.4354   -6.9559 C   0  0  0  0  0
    7.4912    2.6328    2.3755 C   0  0  0  0  0
    1.9270    2.1022    2.1921 H   0  0  0  0  0
    2.8560    3.1369    3.3022 H   0  0  0  0  0
    2.4912    1.4512    3.7523 H   0  0  0  0  0
    5.2443   -0.7439    0.2089 H   0  0  0  0  0
    2.9684    0.2000    1.1400 H   0  0  0  0  0
    5.4410    0.2039    3.7264 H   0  0  0  0  0
    5.7415   -2.6804    3.7749 H   0  0  0  0  0
    4.5385   -2.0763    4.9473 H   0  0  0  0  0
    6.2333   -1.5020    5.0302 H   0  0  0  0  0
    4.7121    2.9802   -0.4209 H   0  0  0  0  0
    3.5802    3.7845   -2.4336 H   0  0  0  0  0
    2.8243   -0.3077   -3.6495 H   0  0  0  0  0
    3.9496   -1.1101   -1.6324 H   0  0  0  0  0
    7.0639   -1.4271    0.5885 H   0  0  0  0  0
    9.3601   -2.0201    0.4637 H   0  0  0  0  0
    9.6568   -0.7252   -0.7113 H   0  0  0  0  0
    8.3832   -1.8548   -2.4363 H   0  0  0  0  0
    7.6239   -2.9332   -1.2899 H   0  0  0  0  0
    9.3054   -4.1202   -2.6278 H   0  0  0  0  0
    9.5925   -4.1864   -0.8948 H   0  0  0  0  0
   10.5272   -1.2928   -3.0053 H   0  0  0  0  0
   10.8726   -2.6818   -4.0309 H   0  0  0  0  0
   12.6927   -0.9840   -4.0695 H   0  0  0  0  0
   12.8261   -1.0422   -2.3257 H   0  0  0  0  0
   14.0153   -4.6655   -2.1784 H   0  0  0  0  0
   13.5863   -3.3096   -1.1557 H   0  0  0  0  0
   11.6433   -4.8443   -2.9221 H   0  0  0  0  0
   11.7910   -4.8587   -1.1666 H   0  0  0  0  0
   15.3300   -1.9700   -5.4020 H   0  0  0  0  0
   17.5678   -1.0412   -5.2983 H   0  0  0  0  0
   18.6851   -0.6652   -3.1175 H   0  0  0  0  0
   17.4923   -1.2232   -1.0171 H   0  0  0  0  0
   15.2469   -2.1468   -1.0691 H   0  0  0  0  0
   12.0992   -3.3454   -7.3883 H   0  0  0  0  0
   13.4026   -4.4858   -6.9650 H   0  0  0  0  0
   13.7981   -2.8657   -7.5749 H   0  0  0  0  0
    7.3200    2.9418    3.4140 H   0  0  0  0  0
    7.7024    3.5322    1.7899 H   0  0  0  0  0
    8.3755    1.9899    2.3891 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 39  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 74  1  0  0  0
 37 38  2  0  0  0
 37 75  1  0  0  0
 38 76  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 42 77  1  0  0  0
 42 78  1  0  0  0
 42 79  1  0  0  0
 43 80  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
BDBM50068818

>  <PubChem CID>
53641825

>  <Formula>
C32H39N5O6

>  <Molecular Weight>
589.693000

>  <IUPAC Name>
methyl 1-[3-[[2,6-dimethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=C(C(C1C(=O)NC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C(=O)OC)C

>  <Isomeric SMILES>
CC1=NC(=C(C(C1C(=O)NC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C(=O)OC)C

>  <InChI Std. ID>
InChI=1S/C32H39N5O6/c1-21-26(29(38)33-3)28(23-11-13-25(14-12-23)37(41)42)27(22(2)35-21)30(39)34-17-8-18-36-19-15-32(16-20-36,31(40)43-4)24-9-6-5-7-10-24/h5-7,9-14,26,28H,8,15-20H2,1-4H3,(H,33,38)(H,34,39)

>  <InChI Key>
AGNYFINNIVFBHA-UHFFFAOYSA-N

