
 CHEMBL2031277

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.1001    1.0585   -1.5060 C   0  0  0  0  0
    2.3981    0.4011   -1.1168 C   0  0  0  0  0
    3.3297    1.0082   -0.2430 C   0  0  0  0  0
    4.4921    0.3123    0.1089 C   0  0  0  0  0
    4.8033   -0.8984   -0.5093 C   0  0  0  0  0
    3.9112   -1.4762   -1.4111 C   0  0  0  0  0
    2.7043   -0.8429   -1.6926 C   0  0  0  0  0
    6.0585   -1.5001   -0.2537 N   0  0  0  0  0
    6.9105   -1.7437   -1.3256 C   0  0  0  0  0
    6.6954   -1.3391   -2.4615 O   0  0  0  0  0
    7.9676   -2.5630   -0.9676 N   0  0  0  0  0
    9.1722   -2.6828   -1.6380 C   0  0  0  0  0
   10.2118   -2.7507   -0.9798 O   0  0  0  0  0
    9.2404   -2.6887   -3.1265 C   0  0  0  0  0
    8.1906   -3.1441   -3.9229 C   0  0  0  0  0
    8.2722   -3.0662   -5.3153 C   0  0  0  0  0
    9.4325   -2.5743   -5.9386 C   0  0  0  0  0
   10.5132   -2.1518   -5.1363 C   0  0  0  0  0
   10.4164   -2.2340   -3.7389 C   0  0  0  0  0
   11.6375   -1.6737   -5.7614 O   0  0  0  0  0
   12.3730   -0.6735   -5.0652 C   0  0  0  0  0
    9.3745   -2.4206   -7.3016 O   0  0  0  0  0
   10.5642   -2.7131   -8.0246 C   0  0  0  0  0
    7.1089   -3.3905   -5.9697 O   0  0  0  0  0
    7.2651   -4.3696   -6.9894 C   0  0  0  0  0
    3.1019    2.3458    0.1641 N   0  0  0  0  0
    3.9240    3.1481    0.9385 C   0  0  0  0  0
    4.9184    2.7947    1.5622 O   0  0  0  0  0
    3.5651    4.5988    0.9457 C   0  0  0  0  0
    4.5947    5.5350    1.0831 C   0  0  0  0  0
    4.3211    6.9067    1.0091 C   0  0  0  0  0
    3.0139    7.3836    0.8076 C   0  0  0  0  0
    1.9872    6.4243    0.7217 C   0  0  0  0  0
    2.2527    5.0508    0.7890 C   0  0  0  0  0
    2.7216    8.8305    0.6782 C   0  0  0  0  0
    3.4181    9.7959    1.4274 C   0  0  0  0  0
    3.1385   11.1610    1.2975 C   0  0  0  0  0
    2.1472   11.5917    0.4214 C   0  0  0  0  0
    1.4425   10.6597   -0.3323 C   0  0  0  0  0
    1.7328    9.2975   -0.2094 C   0  0  0  0  0
    1.2855    1.8689   -2.2176 H   0  0  0  0  0
    0.5869    1.4542   -0.6232 H   0  0  0  0  0
    0.4139    0.3439   -1.9739 H   0  0  0  0  0
    5.2205    0.7469    0.7825 H   0  0  0  0  0
    4.1477   -2.4164   -1.9018 H   0  0  0  0  0
    2.0171   -1.3125   -2.3940 H   0  0  0  0  0
    6.5406   -1.1421    0.5614 H   0  0  0  0  0
    8.1017   -2.6424    0.0286 H   0  0  0  0  0
    7.2735   -3.5203   -3.4788 H   0  0  0  0  0
   11.2454   -1.9310   -3.1052 H   0  0  0  0  0
   11.7161    0.1023   -4.6574 H   0  0  0  0  0
   13.0454   -0.1967   -5.7849 H   0  0  0  0  0
   12.9912   -1.1208   -4.2810 H   0  0  0  0  0
   11.1633   -1.8067   -8.1526 H   0  0  0  0  0
   10.2667   -3.0476   -9.0233 H   0  0  0  0  0
   11.1478   -3.5199   -7.5683 H   0  0  0  0  0
    6.2702   -4.7696   -7.2100 H   0  0  0  0  0
    7.8964   -5.1998   -6.6585 H   0  0  0  0  0
    7.6427   -3.9302   -7.9152 H   0  0  0  0  0
    2.3413    2.8051   -0.3126 H   0  0  0  0  0
    5.6213    5.2021    1.2268 H   0  0  0  0  0
    5.1568    7.5995    1.0864 H   0  0  0  0  0
    0.9521    6.7396    0.6022 H   0  0  0  0  0
    1.4158    4.3609    0.7324 H   0  0  0  0  0
    4.1874    9.4965    2.1360 H   0  0  0  0  0
    3.6949   11.8863    1.8856 H   0  0  0  0  0
    1.9256   12.6512    0.3244 H   0  0  0  0  0
    0.6684   10.9884   -1.0207 H   0  0  0  0  0
    1.1775    8.6000   -0.8324 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 26  1  0  0  0
  4  5  2  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
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 19 50  1  0  0  0
 20 21  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 39  1  0  0  0
 38 67  1  0  0  0
 39 40  2  0  0  0
 39 68  1  0  0  0
 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031277

>  <PubChem CID>
56964691

>  <Formula>
C31H29N3O6

>  <Molecular Weight>
539.588000

>  <IUPAC Name>
3,4,5-trimethoxy-N-[[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamoyl]benzamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H29N3O6/c1-19-10-15-24(32-31(37)34-30(36)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)33-29(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,33,35)(H2,32,34,36,37)

>  <InChI Key>
ACUYNCLZSUPUPX-UHFFFAOYSA-N

