
 CHEMBL327712

 83 87  0  0  0  0  0  0  0  0999 V2000
    5.8323    1.6938    1.3573 C   0  0  0  0  0
    4.5374    1.5968    2.1210 C   0  0  0  0  0
    3.3427    2.0723    1.6940 C   0  0  0  0  0
    2.0674    1.7184    2.4749 C   0  0  0  0  0
    2.3735    1.4450    3.9501 C   0  0  0  0  0
    3.6105    1.0174    4.3125 C   0  0  0  0  0
    4.6134    0.9529    3.3503 N   0  0  0  0  0
    3.9893    0.5372    5.6892 C   0  0  0  0  0
    1.2471    1.6811    4.8850 C   0  0  0  0  0
    0.0721    1.5637    4.5747 O   0  0  0  0  0
    1.7021    2.1505    6.0753 O   0  0  0  0  0
    0.6779    2.4562    7.0222 C   0  0  0  0  0
    1.3505    0.5236    1.8098 C   0  0  0  0  0
    1.7249   -0.8096    2.0692 C   0  0  0  0  0
    1.1046   -1.8802    1.4149 C   0  0  0  0  0
    0.1115   -1.6336    0.4656 C   0  0  0  0  0
   -0.2671   -0.3188    0.1900 C   0  0  0  0  0
    0.3390    0.7475    0.8636 C   0  0  0  0  0
   -0.6724   -2.9015   -0.4079 Cl  0  0  0  0  0
    1.6250   -3.4784    1.8216 Cl  0  0  0  0  0
    3.1497    2.9900    0.5300 C   0  0  0  0  0
    2.1572    2.9318   -0.1848 O   0  0  0  0  0
    4.0896    3.9869    0.4266 N   0  0  0  0  0
    4.0019    5.0557   -0.5531 C   0  0  0  0  0
    4.3412    6.3867    0.1095 C   0  0  0  0  0
    4.0812    7.5712   -0.8246 C   0  0  0  0  0
    4.4733    8.8734   -0.2456 N   0  0  0  0  0
    3.7556    9.1669    1.0029 C   0  0  0  0  0
    4.1057   10.5460    1.5748 C   0  0  0  0  0
    3.8184   11.7132    0.5810 C   0  0  0  0  0
    4.6301   11.3100   -0.6945 C   0  0  0  0  0
    4.2424    9.9335   -1.2402 C   0  0  0  0  0
    4.3551   13.0190    1.2392 C   0  0  0  0  0
    3.7664   13.5076    2.4248 C   0  0  0  0  0
    4.2532   14.6467    3.0727 C   0  0  0  0  0
    5.3481   15.3269    2.5549 C   0  0  0  0  0
    5.9450   14.8741    1.3833 C   0  0  0  0  0
    5.4507   13.7387    0.7298 C   0  0  0  0  0
    2.3023   11.8807    0.2547 C   0  0  0  0  0
    1.8750   12.4628   -0.9541 C   0  0  0  0  0
    0.5158   12.5865   -1.2660 C   0  0  0  0  0
   -0.4531   12.1680   -0.3617 C   0  0  0  0  0
   -0.0633   11.6319    0.8585 C   0  0  0  0  0
    1.2948   11.4909    1.1615 C   0  0  0  0  0
    6.3811    0.7475    1.4217 H   0  0  0  0  0
    6.4646    2.4817    1.7791 H   0  0  0  0  0
    5.6811    1.8895    0.2922 H   0  0  0  0  0
    1.4019    2.5938    2.4456 H   0  0  0  0  0
    5.5453    0.7023    3.6792 H   0  0  0  0  0
    4.7267   -0.2715    5.6233 H   0  0  0  0  0
    3.1365    0.1221    6.2350 H   0  0  0  0  0
    4.4311    1.3517    6.2710 H   0  0  0  0  0
    0.1707    1.5398    7.3386 H   0  0  0  0  0
   -0.0362    3.1744    6.6078 H   0  0  0  0  0
    1.1532    2.9095    7.8971 H   0  0  0  0  0
    2.5165   -1.0292    2.7815 H   0  0  0  0  0
   -1.0273   -0.1102   -0.5584 H   0  0  0  0  0
    0.0332    1.7635    0.6157 H   0  0  0  0  0
    4.8525    4.0217    1.0873 H   0  0  0  0  0
    2.9980    5.0833   -0.9894 H   0  0  0  0  0
    4.7154    4.8285   -1.3525 H   0  0  0  0  0
    5.3911    6.3813    0.4295 H   0  0  0  0  0
    3.7316    6.4757    1.0159 H   0  0  0  0  0
    3.0210    7.5834   -1.1102 H   0  0  0  0  0
    4.6599    7.4090   -1.7436 H   0  0  0  0  0
    4.0405    8.4414    1.7724 H   0  0  0  0  0
    2.6734    9.0710    0.8583 H   0  0  0  0  0
    3.5884   10.6745    2.5325 H   0  0  0  0  0
    5.1755   10.5468    1.8343 H   0  0  0  0  0
    4.5422   12.0539   -1.4942 H   0  0  0  0  0
    5.7029   11.2676   -0.4545 H   0  0  0  0  0
    3.2007    9.9344   -1.5828 H   0  0  0  0  0
    4.8657    9.7388   -2.1222 H   0  0  0  0  0
    2.9134   13.0021    2.8695 H   0  0  0  0  0
    3.7761   14.9964    3.9844 H   0  0  0  0  0
    5.7347   16.2067    3.0612 H   0  0  0  0  0
    6.8032   15.4014    0.9748 H   0  0  0  0  0
    5.9606   13.4340   -0.1791 H   0  0  0  0  0
    2.5898   12.8321   -1.6837 H   0  0  0  0  0
    0.2167   13.0182   -2.2181 H   0  0  0  0  0
   -1.5078   12.2708   -0.6015 H   0  0  0  0  0
   -0.8143   11.3222    1.5811 H   0  0  0  0  0
    1.5402   11.0726    2.1331 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  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
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 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
 17 57  1  0  0  0
 18 58  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  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 70  1  0  0  0
 31 71  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 74  1  0  0  0
 35 36  2  0  0  0
 35 75  1  0  0  0
 36 37  1  0  0  0
 36 76  1  0  0  0
 37 38  2  0  0  0
 37 77  1  0  0  0
 38 78  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 79  1  0  0  0
 41 42  2  0  0  0
 41 80  1  0  0  0
 42 43  1  0  0  0
 42 81  1  0  0  0
 43 44  2  0  0  0
 43 82  1  0  0  0
 44 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL327712

>  <PubChem CID>
10651654

>  <Formula>
C36H39Cl2N3O3

>  <Molecular Weight>
632.626000

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

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=C(C=C2)Cl)Cl)C(=O)NCCCN3CCC(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)Cl)Cl)C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H39Cl2N3O3/c1-24-31(33(26-15-16-29(37)30(38)23-26)32(25(2)40-24)35(43)44-3)34(42)39-19-10-20-41-21-17-36(18-22-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-16,23,33,40H,10,17-22H2,1-3H3,(H,39,42)

>  <InChI Key>
BGJXZMTXHJZKQW-UHFFFAOYSA-N

