
 CHEMBL3586031

 70 75  0  0  0  0  0  0  0  0999 V2000
    5.3901   -2.5440   -0.5069 C   0  0  0  0  0
    4.7497   -1.6185   -1.5105 C   0  0  0  0  0
    4.1448   -2.0805   -2.4780 O   0  0  0  0  0
    4.8720   -0.2501   -1.2903 N   0  0  0  0  0
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    6.0769    1.6497   -0.2545 C   0  0  0  0  0
    5.3002    2.5786   -1.1538 C   0  0  0  0  0
    4.3952    2.0655   -2.0083 C   0  0  0  0  0
    4.0670    0.6074   -2.1536 C   0  0  0  0  0
    5.5732    4.0300   -1.0649 C   0  0  0  0  0
    4.5798    4.9928   -1.2539 C   0  0  0  0  0
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    7.1390    5.8313   -0.5700 N   0  0  0  0  0
    6.8288    4.5198   -0.7237 C   0  0  0  0  0
    6.5046    8.1136   -0.6023 N   0  0  0  0  0
    7.9152    8.3484   -0.2993 C   0  0  0  0  0
    8.1712    9.8373   -0.2026 C   0  0  0  0  0
    8.0947   10.6445   -1.3516 C   0  0  0  0  0
    8.3424   11.9938   -1.2175 C   0  0  0  0  0
    8.6702   12.5550   -0.0068 C   0  0  0  0  0
    8.7661   11.7986    1.1400 C   0  0  0  0  0
    8.5067   10.4272    1.0392 C   0  0  0  0  0
    8.8787   13.8957   -0.0960 O   0  0  0  0  0
    8.6220   14.1167   -1.4986 C   0  0  0  0  0
    8.3028   12.9096   -2.2216 O   0  0  0  0  0
    3.7272    7.3068   -1.2806 C   0  0  0  0  0
    2.7896    7.0086   -2.0125 O   0  0  0  0  0
    3.7812    8.4814   -0.5703 N   0  0  0  0  0
    2.7924    9.5381   -0.7086 C   0  0  0  0  0
    2.6437   10.3239    0.5950 C   0  0  0  0  0
    1.5734   11.4032    0.4724 C   0  0  0  0  0
    1.3855   12.0737    1.7268 O   0  0  0  0  0
    2.5827   12.3812    2.3213 C   0  0  0  0  0
    2.5431   13.2677    3.3956 C   0  0  0  0  0
    3.7272   13.6377    4.0370 C   0  0  0  0  0
    4.9493   13.1214    3.6028 C   0  0  0  0  0
    4.9874   12.2242    2.5353 C   0  0  0  0  0
    3.8043   11.8420    1.9079 C   0  0  0  0  0
    3.9150   10.9347    0.8876 O   0  0  0  0  0
    6.4660   -2.3603   -0.4514 H   0  0  0  0  0
    5.2382   -3.5802   -0.8239 H   0  0  0  0  0
    4.9227   -2.4181    0.4737 H   0  0  0  0  0
    6.0182   -0.3603    0.4875 H   0  0  0  0  0
    4.4680    0.4681    0.6092 H   0  0  0  0  0
    7.0546    1.4532   -0.7130 H   0  0  0  0  0
    6.2549    2.1072    0.7257 H   0  0  0  0  0
    3.8374    2.7114   -2.6831 H   0  0  0  0  0
    3.0135    0.4461   -1.8961 H   0  0  0  0  0
    4.2095    0.3020   -3.1963 H   0  0  0  0  0
    3.5601    4.6949   -1.4904 H   0  0  0  0  0
    7.6722    3.8542   -0.5590 H   0  0  0  0  0
    6.2241    8.6155   -1.4436 H   0  0  0  0  0
    8.5695    7.9401   -1.0807 H   0  0  0  0  0
    8.1848    7.8713    0.6517 H   0  0  0  0  0
    7.8525   10.2293   -2.3238 H   0  0  0  0  0
    9.0289   12.2540    2.0881 H   0  0  0  0  0
    8.5684    9.8127    1.9356 H   0  0  0  0  0
    7.7827   14.8153   -1.5956 H   0  0  0  0  0
    9.5112   14.5705   -1.9510 H   0  0  0  0  0
    4.6363    8.6986   -0.0550 H   0  0  0  0  0
    1.8344    9.1034   -1.0140 H   0  0  0  0  0
    3.1507   10.1876   -1.5156 H   0  0  0  0  0
    2.4060    9.6337    1.4167 H   0  0  0  0  0
    0.6105   10.9638    0.1919 H   0  0  0  0  0
    1.8373   12.1546   -0.2828 H   0  0  0  0  0
    1.5930   13.6764    3.7278 H   0  0  0  0  0
    3.6972   14.3321    4.8726 H   0  0  0  0  0
    5.8716   13.4130    4.0984 H   0  0  0  0  0
    5.9342   11.8126    2.2003 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
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  9 50  1  0  0  0
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 33 34  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
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 36 37  2  0  0  0
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 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586031

>  <PubChem CID>
122180025

>  <Formula>
C30H30N4O6

>  <Molecular Weight>
542.592000

>  <IUPAC Name>
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyridine-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)N1CCC(=CC1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)OCO4)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CC(=O)N1CCC(=CC1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)OCO4)C(=O)NC[C@H]5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C30H30N4O6/c1-19(35)34-10-8-21(9-11-34)22-13-24(30(36)33-16-23-17-37-25-4-2-3-5-27(25)40-23)29(32-15-22)31-14-20-6-7-26-28(12-20)39-18-38-26/h2-8,12-13,15,23H,9-11,14,16-18H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1

>  <InChI Key>
HEXRINPHTNWMBV-QHCPKHFHSA-N

