
 CHEMBL3971670

 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.5796  -10.0127   -3.8662 C   0  0  0  0  0
   -4.6441   -9.4482   -2.9681 C   0  0  0  0  0
   -5.5397  -10.3207   -2.3304 C   0  0  0  0  0
   -6.5370   -9.8280   -1.4874 C   0  0  0  0  0
   -6.6596   -8.4573   -1.2815 C   0  0  0  0  0
   -5.7712   -7.5793   -1.9010 C   0  0  0  0  0
   -4.7358   -8.0709   -2.7084 C   0  0  0  0  0
   -3.8122   -7.2505   -3.3267 O   0  0  0  0  0
   -3.4605   -6.0731   -2.7085 C   0  0  0  0  0
   -3.4267   -4.9299   -3.5098 C   0  0  0  0  0
   -3.0979   -3.6978   -2.9456 C   0  0  0  0  0
   -2.8178   -3.6192   -1.5763 C   0  0  0  0  0
   -2.7752   -4.7729   -0.7891 C   0  0  0  0  0
   -3.0893   -6.0060   -1.3607 C   0  0  0  0  0
   -2.4498   -2.3274   -0.9696 C   0  0  0  0  0
   -1.2925   -2.2143   -0.5726 O   0  0  0  0  0
   -3.3897   -1.2980   -0.9077 N   0  0  0  0  0
   -2.8873    0.0209   -0.5093 C   0  0  0  0  0
   -2.2145    0.7334   -1.6889 C   0  0  0  0  0
   -1.6365    2.0696   -1.3019 C   0  0  0  0  0
   -0.3685    2.1408   -0.7089 C   0  0  0  0  0
    0.1785    3.3748   -0.3567 C   0  0  0  0  0
   -0.5385    4.5469   -0.5889 C   0  0  0  0  0
   -1.8047    4.4856   -1.1688 C   0  0  0  0  0
   -2.3540    3.2521   -1.5222 C   0  0  0  0  0
   -4.8082   -1.4085   -1.2599 C   0  0  0  0  0
   -5.7179   -1.5098   -0.0541 C   0  0  0  0  0
   -6.2895   -0.3594    0.5115 C   0  0  0  0  0
   -7.1518   -0.4528    1.6084 C   0  0  0  0  0
   -7.4601   -1.7031    2.1531 C   0  0  0  0  0
   -6.8854   -2.8550    1.6048 C   0  0  0  0  0
   -6.0191   -2.7583    0.5106 C   0  0  0  0  0
   -8.3913   -1.8539    3.2977 C   0  0  0  0  0
   -8.6106   -2.8819    3.9086 O   0  0  0  0  0
   -9.0361   -0.7110    3.5969 O   0  0  0  0  0
   -3.9056  -10.9620   -4.3059 H   0  0  0  0  0
   -2.6609  -10.1864   -3.2984 H   0  0  0  0  0
   -3.3646   -9.3388   -4.7019 H   0  0  0  0  0
   -5.4667  -11.3942   -2.4913 H   0  0  0  0  0
   -7.2237  -10.5145   -0.9991 H   0  0  0  0  0
   -7.4454   -8.0704   -0.6382 H   0  0  0  0  0
   -5.8962   -6.5124   -1.7401 H   0  0  0  0  0
   -3.6579   -5.0022   -4.5693 H   0  0  0  0  0
   -3.0554   -2.8085   -3.5688 H   0  0  0  0  0
   -2.4902   -4.7106    0.2585 H   0  0  0  0  0
   -3.0496   -6.9064   -0.7530 H   0  0  0  0  0
   -2.1718   -0.1081    0.3122 H   0  0  0  0  0
   -3.7077    0.6271   -0.1135 H   0  0  0  0  0
   -2.9373    0.8649   -2.5045 H   0  0  0  0  0
   -1.4154    0.1102   -2.1108 H   0  0  0  0  0
    0.2021    1.2318   -0.5244 H   0  0  0  0  0
    1.1656    3.4203    0.0958 H   0  0  0  0  0
   -0.1096    5.5081   -0.3186 H   0  0  0  0  0
   -2.3626    5.4005   -1.3498 H   0  0  0  0  0
   -3.3405    3.2221   -1.9782 H   0  0  0  0  0
   -4.9950   -2.2772   -1.8949 H   0  0  0  0  0
   -5.0788   -0.5363   -1.8678 H   0  0  0  0  0
   -6.0732    0.6239    0.0991 H   0  0  0  0  0
   -7.5789    0.4552    2.0278 H   0  0  0  0  0
   -7.1170   -3.8333    2.0222 H   0  0  0  0  0
   -5.5936   -3.6690    0.0947 H   0  0  0  0  0
   -9.6292   -0.9620    4.3358 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 26  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3971670

>  <PubChem CID>
117903681

>  <Formula>
C30H27NO4

>  <Molecular Weight>
465.549000

>  <IUPAC Name>
4-[[[4-(2-methylphenoxy)benzoyl]-(2-phenylethyl)amino]methyl]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H27NO4/c1-22-7-5-6-10-28(22)35-27-17-15-25(16-18-27)29(32)31(20-19-23-8-3-2-4-9-23)21-24-11-13-26(14-12-24)30(33)34/h2-18H,19-21H2,1H3,(H,33,34)

>  <InChI Key>
FRPHXCIHOZPOPE-UHFFFAOYSA-N

