
 CHEMBL327931

 75 78  0  0  0  0  0  0  0  0999 V2000
    4.5617    0.7972   -2.7411 C   0  0  0  0  0
    4.8653    0.6112   -1.2772 C   0  0  0  0  0
    4.1016    1.0339   -0.2359 C   0  0  0  0  0
    4.4883    0.5757    1.1955 C   0  0  0  0  0
    5.9766    0.2335    1.3153 C   0  0  0  0  0
    6.6693   -0.1369    0.2132 C   0  0  0  0  0
    6.0481   -0.0808   -1.0270 N   0  0  0  0  0
    8.0767   -0.6772    0.2161 C   0  0  0  0  0
    6.5336    0.3401    2.6889 C   0  0  0  0  0
    5.8547    0.2397    3.6987 O   0  0  0  0  0
    7.8503    0.6590    2.6510 O   0  0  0  0  0
    8.5081    0.8270    3.9101 C   0  0  0  0  0
    3.5942   -0.6117    1.6346 C   0  0  0  0  0
    2.3954   -0.3773    2.3294 C   0  0  0  0  0
    1.5373   -1.4443    2.6357 C   0  0  0  0  0
    1.8682   -2.7611    2.3319 C   0  0  0  0  0
    3.0683   -3.0058    1.6658 C   0  0  0  0  0
    3.9069   -1.9442    1.3002 C   0  0  0  0  0
    0.8907   -4.1173    2.7581 Cl  0  0  0  0  0
    0.2599   -1.1318    3.2347 N   0  0  0  0  0
   -0.7533   -1.3461    2.5528 O   0  0  0  0  0
    0.2763   -0.6399    4.3696 O   0  0  0  0  0
    2.8857    1.9280   -0.2534 C   0  0  0  0  0
    2.2349    2.1143    0.7723 O   0  0  0  0  0
    2.5697    2.5966   -1.4048 N   0  0  0  0  0
    1.4459    3.5156   -1.4596 C   0  0  0  0  0
    1.8886    4.9518   -1.1872 C   0  0  0  0  0
    0.6887    5.9033   -1.2529 C   0  0  0  0  0
    1.0220    7.3285   -1.0410 N   0  0  0  0  0
   -0.2327    8.1004   -0.9689 C   0  0  0  0  0
   -0.0210    9.6152   -0.8602 C   0  0  0  0  0
    0.9129   10.1780   -1.9460 C   0  0  0  0  0
    2.1983    9.3332   -1.9196 C   0  0  0  0  0
    1.9021    7.8441   -2.1005 C   0  0  0  0  0
    0.3432   10.3244   -3.3582 C   0  0  0  0  0
    1.1562   10.8772   -4.3664 C   0  0  0  0  0
    0.6997   11.0110   -5.6802 C   0  0  0  0  0
   -0.5887   10.6094   -6.0127 C   0  0  0  0  0
   -1.4231   10.0940   -5.0266 C   0  0  0  0  0
   -0.9655    9.9647   -3.7108 C   0  0  0  0  0
    3.4962    0.6751   -2.9560 H   0  0  0  0  0
    5.0754    0.0432   -3.3495 H   0  0  0  0  0
    4.9095    1.7772   -3.0836 H   0  0  0  0  0
    4.3163    1.4203    1.8787 H   0  0  0  0  0
    6.6384   -0.2803   -1.8323 H   0  0  0  0  0
    8.2213   -1.3839   -0.6095 H   0  0  0  0  0
    8.3018   -1.2362    1.1298 H   0  0  0  0  0
    8.8003    0.1345    0.0957 H   0  0  0  0  0
    9.4716    0.3120    3.8559 H   0  0  0  0  0
    7.9479    0.4174    4.7554 H   0  0  0  0  0
    8.6926    1.8928    4.0681 H   0  0  0  0  0
    2.1081    0.6366    2.6054 H   0  0  0  0  0
    3.3596   -4.0228    1.4124 H   0  0  0  0  0
    4.8138   -2.1810    0.7474 H   0  0  0  0  0
    3.2129    2.6236   -2.1758 H   0  0  0  0  0
    0.6762    3.2056   -0.7439 H   0  0  0  0  0
    1.0197    3.4326   -2.4651 H   0  0  0  0  0
    2.6461    5.2172   -1.9323 H   0  0  0  0  0
    2.3687    5.0213   -0.2035 H   0  0  0  0  0
   -0.0193    5.5906   -0.4735 H   0  0  0  0  0
    0.1754    5.7761   -2.2157 H   0  0  0  0  0
   -0.7964    7.7817   -0.0827 H   0  0  0  0  0
   -0.8630    7.8727   -1.8354 H   0  0  0  0  0
   -0.9878   10.1319   -0.8628 H   0  0  0  0  0
    0.4269    9.8253    0.1214 H   0  0  0  0  0
    1.1730   11.2001   -1.6353 H   0  0  0  0  0
    2.9173    9.6534   -2.6812 H   0  0  0  0  0
    2.7021    9.4804   -0.9540 H   0  0  0  0  0
    1.4721    7.6623   -3.0934 H   0  0  0  0  0
    2.8681    7.3296   -2.0654 H   0  0  0  0  0
    2.1641   11.2161   -4.1354 H   0  0  0  0  0
    1.3519   11.4320   -6.4408 H   0  0  0  0  0
   -0.9464   10.7089   -7.0337 H   0  0  0  0  0
   -2.4374    9.7936   -5.2775 H   0  0  0  0  0
   -1.6658    9.5771   -2.9781 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
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 26 27  1  0  0  0
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 26 57  1  0  0  0
 27 28  1  0  0  0
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 28 60  1  0  0  0
 28 61  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
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 31 32  1  0  0  0
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 32 66  1  0  0  0
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 33 68  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 39 40  2  0  0  0
 39 74  1  0  0  0
 40 75  1  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL327931

>  <PubChem CID>
10769331

>  <Formula>
C30H35ClN4O5

>  <Molecular Weight>
567.083000

>  <IUPAC Name>
methyl 4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-5-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridine-3-carboxylate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H35ClN4O5/c1-19-26(29(36)32-14-7-15-34-16-12-22(13-17-34)21-8-5-4-6-9-21)28(27(20(2)33-19)30(37)40-3)23-10-11-24(31)25(18-23)35(38)39/h4-6,8-11,18,22,28,33H,7,12-17H2,1-3H3,(H,32,36)

>  <InChI Key>
AYMBGUWKCGBISU-UHFFFAOYSA-N

