
 CHEMBL72700

 62 64  0  0  0  0  0  0  0  0999 V2000
    4.0601    1.8872    3.0451 C   0  0  0  0  0
    5.4044    2.5352    3.2670 C   0  0  0  0  0
    5.6726    3.8929    2.9530 C   0  0  0  0  0
    6.9616    4.3924    3.2575 C   0  0  0  0  0
    7.9478    3.6035    3.8534 C   0  0  0  0  0
    7.6725    2.2724    4.1386 C   0  0  0  0  0
    6.4178    1.7385    3.8431 C   0  0  0  0  0
    8.7135    1.4360    4.7655 C   0  0  0  0  0
    8.5497    0.2445    4.9925 O   0  0  0  0  0
    4.6930    4.8217    2.3335 C   0  0  0  0  0
    4.5086    6.1193    2.8523 C   0  0  0  0  0
    3.6638    7.0452    2.2285 C   0  0  0  0  0
    2.9440    6.7012    1.0823 C   0  0  0  0  0
    3.0923    5.4107    0.5731 C   0  0  0  0  0
    3.9715    4.4988    1.1778 C   0  0  0  0  0
    2.1329    7.7009    0.5021 N   0  0  0  0  0
    1.3043    7.5735   -0.6003 C   0  0  0  0  0
    1.1213    6.5497   -1.2505 O   0  0  0  0  0
    0.5947    8.8186   -1.0320 C   0  0  0  0  0
    0.1978    8.9116   -2.3722 C   0  0  0  0  0
   -0.4990   10.0346   -2.8582 C   0  0  0  0  0
   -0.7651   11.0969   -1.9820 C   0  0  0  0  0
   -0.3886   11.0003   -0.6373 C   0  0  0  0  0
    0.2808    9.8657   -0.1604 C   0  0  0  0  0
   -1.4497   12.1695   -2.4915 O   0  0  0  0  0
   -1.1277   13.4338   -1.9211 C   0  0  0  0  0
   -0.9224   10.0529   -4.3141 C   0  0  0  0  0
   -1.9624    8.9669   -4.6201 C   0  0  0  0  0
   -2.4100    8.9513   -6.0882 C   0  0  0  0  0
   -1.3252    8.8100   -7.0750 N   0  0  0  0  0
   -0.5792    7.5607   -6.9114 C   0  0  0  0  0
   -1.8767    8.8809   -8.4316 C   0  0  0  0  0
    3.2724    2.4586    3.5442 H   0  0  0  0  0
    4.0355    0.8739    3.4600 H   0  0  0  0  0
    3.8415    1.7905    1.9800 H   0  0  0  0  0
    7.2105    5.4269    3.0209 H   0  0  0  0  0
    8.9171    4.0408    4.0777 H   0  0  0  0  0
    6.2224    0.6924    4.0772 H   0  0  0  0  0
    9.6607    1.9413    5.0258 H   0  0  0  0  0
    5.0411    6.4277    3.7488 H   0  0  0  0  0
    3.5825    8.0400    2.6596 H   0  0  0  0  0
    2.5633    5.0869   -0.3180 H   0  0  0  0  0
    4.1011    3.5319    0.6976 H   0  0  0  0  0
    2.2199    8.6169    0.9171 H   0  0  0  0  0
    0.4281    8.0911   -3.0522 H   0  0  0  0  0
   -0.6375   11.7850    0.0708 H   0  0  0  0  0
    0.5073    9.8122    0.8995 H   0  0  0  0  0
   -1.5204   14.2096   -2.5858 H   0  0  0  0  0
   -0.0442   13.5782   -1.8430 H   0  0  0  0  0
   -1.6109   13.5566   -0.9468 H   0  0  0  0  0
   -0.0223    9.9159   -4.9251 H   0  0  0  0  0
   -1.3307   11.0295   -4.5960 H   0  0  0  0  0
   -2.8482    9.1313   -3.9923 H   0  0  0  0  0
   -1.5854    7.9753   -4.3430 H   0  0  0  0  0
   -2.9385    9.8948   -6.2787 H   0  0  0  0  0
   -3.1478    8.1477   -6.2162 H   0  0  0  0  0
   -0.0390    7.5432   -5.9593 H   0  0  0  0  0
    0.1872    7.4663   -7.6896 H   0  0  0  0  0
   -1.2288    6.6798   -6.9612 H   0  0  0  0  0
   -2.3979    9.8316   -8.5882 H   0  0  0  0  0
   -2.5787    8.0637   -8.6343 H   0  0  0  0  0
   -1.0741    8.8386   -9.1766 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72700

>  <PubChem CID>
10094227

>  <Formula>
C27H30N2O3

>  <Molecular Weight>
430.548000

>  <IUPAC Name>
3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)OC)CCCN(C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)OC)CCCN(C)C

>  <InChI Std. ID>
InChI=1S/C27H30N2O3/c1-19-16-20(18-30)7-13-25(19)21-8-11-24(12-9-21)28-27(31)23-10-14-26(32-4)22(17-23)6-5-15-29(2)3/h7-14,16-18H,5-6,15H2,1-4H3,(H,28,31)

>  <InChI Key>
ZTBUTAAOIRETCY-UHFFFAOYSA-N

