
 CHEMBL91956

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.2293    1.8567   -1.4286 C   0  0  0  0  0
    1.9110    1.3568   -0.1807 C   0  0  0  0  0
    2.5941    2.1196    0.7076 C   0  0  0  0  0
    3.0041    1.4967    2.0641 C   0  0  0  0  0
    3.1254   -0.0329    1.9919 C   0  0  0  0  0
    2.4596   -0.7125    1.0262 C   0  0  0  0  0
    1.7652   -0.0052    0.0530 N   0  0  0  0  0
    2.3390   -2.2136    0.9506 C   0  0  0  0  0
    3.9638   -0.6464    3.0562 C   0  0  0  0  0
    4.2112   -0.1049    4.1239 O   0  0  0  0  0
    4.4701   -1.8420    2.6598 O   0  0  0  0  0
    5.2407   -2.5218    3.6503 C   0  0  0  0  0
    2.0019    1.9226    3.1638 C   0  0  0  0  0
    0.7557    1.2804    3.3150 C   0  0  0  0  0
   -0.1676    1.7135    4.2689 C   0  0  0  0  0
    0.1436    2.8134    5.0702 C   0  0  0  0  0
    1.3721    3.4685    4.9482 C   0  0  0  0  0
    2.2967    3.0132    4.0021 C   0  0  0  0  0
   -0.8375    3.2975    6.0373 N   0  0  0  0  0
   -0.4177    3.8762    7.0454 O   0  0  0  0  0
   -2.0374    3.0951    5.7834 O   0  0  0  0  0
    3.0104    3.5531    0.5299 C   0  0  0  0  0
    3.2894    4.2615    1.4896 O   0  0  0  0  0
    3.2006    3.9937   -0.7623 N   0  0  0  0  0
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    4.6520   11.9655    0.0800 C   0  0  0  0  0
    5.7487   12.3493    0.8819 C   0  0  0  0  0
    6.3734   13.5895    0.7292 C   0  0  0  0  0
    5.9195   14.4819   -0.2338 C   0  0  0  0  0
    4.8363   14.1339   -1.0341 C   0  0  0  0  0
    4.2058   12.8921   -0.8764 C   0  0  0  0  0
    3.5077   10.4317    1.7402 C   0  0  0  0  0
    4.2854    9.8253    2.7473 C   0  0  0  0  0
    3.8143    9.6906    4.0569 C   0  0  0  0  0
    2.5551   10.1686    4.3975 C   0  0  0  0  0
    1.7802   10.8055    3.4351 C   0  0  0  0  0
    2.2579   10.9518    2.1287 C   0  0  0  0  0
    0.9484    2.9108   -1.3592 H   0  0  0  0  0
    0.2973    1.3082   -1.6002 H   0  0  0  0  0
    1.8725    1.7042   -2.3022 H   0  0  0  0  0
    4.0032    1.8788    2.3176 H   0  0  0  0  0
    1.3232   -0.5532   -0.6827 H   0  0  0  0  0
    1.4279   -2.5067    0.4166 H   0  0  0  0  0
    2.2621   -2.6677    1.9429 H   0  0  0  0  0
    3.1923   -2.6417    0.4141 H   0  0  0  0  0
    6.0857   -1.9083    3.9796 H   0  0  0  0  0
    5.6329   -3.4389    3.2020 H   0  0  0  0  0
    4.6051   -2.7980    4.4991 H   0  0  0  0  0
    0.4828    0.4400    2.6828 H   0  0  0  0  0
   -1.1186    1.1958    4.3658 H   0  0  0  0  0
    1.6152    4.3345    5.5570 H   0  0  0  0  0
    3.2441    3.5409    3.9013 H   0  0  0  0  0
    3.2123    3.3226   -1.5150 H   0  0  0  0  0
    4.0213    5.3355   -2.0993 H   0  0  0  0  0
    4.7003    5.3713   -0.4621 H   0  0  0  0  0
    2.4790    6.3905    0.3480 H   0  0  0  0  0
    1.9212    6.3573   -1.3154 H   0  0  0  0  0
    5.3812    7.4251   -0.4319 H   0  0  0  0  0
    4.3543    7.7626    0.9552 H   0  0  0  0  0
    5.9821    9.5680    0.5032 H   0  0  0  0  0
    5.4387    9.7070   -1.1439 H   0  0  0  0  0
    2.0091   10.9650   -0.6108 H   0  0  0  0  0
    3.2019   10.4327   -1.7688 H   0  0  0  0  0
    1.8751    8.6618    0.3369 H   0  0  0  0  0
    1.5302    8.7204   -1.3874 H   0  0  0  0  0
    6.1345   11.6807    1.6481 H   0  0  0  0  0
    7.2147   13.8544    1.3653 H   0  0  0  0  0
    6.4058   15.4442   -0.3580 H   0  0  0  0  0
    4.4771   14.8305   -1.7887 H   0  0  0  0  0
    3.3645   12.6766   -1.5293 H   0  0  0  0  0
    5.2787    9.4411    2.5388 H   0  0  0  0  0
    4.4346    9.2086    4.8074 H   0  0  0  0  0
    2.1848   10.0547    5.4120 H   0  0  0  0  0
    0.7999   11.1946    3.7006 H   0  0  0  0  0
    1.6267   11.4813    1.4192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
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  6  8  1  0  0  0
  7 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 19 20  2  0  0  0
 22 24  1  0  0  0
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 43 81  1  0  0  0
 44 82  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL91956

>  <PubChem CID>
10531532

>  <Formula>
C35H38N4O5

>  <Molecular Weight>
594.712000

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

>  <XlogP>
5.8

>  <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)[N+](=O)[O-])C(=O)NCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H38N4O5/c1-24-30(32(31(25(2)37-24)34(41)44-3)26-14-16-29(17-15-26)39(42)43)33(40)36-20-23-38-21-18-35(19-22-38,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-17,32,37H,18-23H2,1-3H3,(H,36,40)

>  <InChI Key>
ABXPWBXTSHZRFJ-UHFFFAOYSA-N

