
 CHEMBL3979729

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.2396   -0.5870    3.3339 C   0  0  0  0  0
    0.3606    0.5785    2.8645 C   0  0  0  0  0
    1.6659    0.5426    2.3704 C   0  0  0  0  0
    2.3857   -0.6620    2.3441 C   0  0  0  0  0
    1.7731   -1.8283    2.8207 C   0  0  0  0  0
    0.4669   -1.7889    3.3141 C   0  0  0  0  0
    3.7687   -0.7107    1.7286 C   0  0  0  0  0
    3.6546   -0.9838    0.2266 C   0  0  0  0  0
    4.8925   -0.8331   -0.5550 N   0  0  0  0  0
    5.3008    0.5406   -0.8771 C   0  0  0  0  0
    6.3759    1.1198    0.0226 C   0  0  0  0  0
    7.7255    0.7801   -0.1619 C   0  0  0  0  0
    8.7315    1.3776    0.6060 C   0  0  0  0  0
    8.3997    2.3215    1.5814 C   0  0  0  0  0
    7.0568    2.6490    1.7942 C   0  0  0  0  0
    6.0560    2.0617    1.0124 C   0  0  0  0  0
    9.4295    3.0127    2.3889 C   0  0  0  0  0
    9.2272    3.6787    3.3895 O   0  0  0  0  0
   10.6650    2.8898    1.8713 O   0  0  0  0  0
    5.6224   -1.8648   -1.1638 C   0  0  0  0  0
    6.5601   -1.6480   -1.9336 O   0  0  0  0  0
    5.3567   -3.2951   -0.8738 C   0  0  0  0  0
    6.4516   -4.0856   -0.4930 C   0  0  0  0  0
    6.2827   -5.4424   -0.2053 C   0  0  0  0  0
    5.0053   -6.0029   -0.2560 C   0  0  0  0  0
    3.9345   -5.2463   -0.7393 C   0  0  0  0  0
    4.1154   -3.9017   -1.0769 C   0  0  0  0  0
    4.7069   -7.2912    0.1252 O   0  0  0  0  0
    5.4313   -7.8721    1.1444 C   0  0  0  0  0
    5.8815   -9.1721    0.8791 C   0  0  0  0  0
    6.6041   -9.8821    1.8398 C   0  0  0  0  0
    6.8857   -9.2961    3.0714 C   0  0  0  0  0
    6.4117   -8.0149    3.3567 C   0  0  0  0  0
    5.6582   -7.3101    2.4104 C   0  0  0  0  0
    4.9952   -5.7932    2.9115 Cl  0  0  0  0  0
   -1.2573   -0.5600    3.7140 H   0  0  0  0  0
   -0.1907    1.5158    2.8763 H   0  0  0  0  0
    2.1139    1.4603    1.9963 H   0  0  0  0  0
    2.3051   -2.7778    2.8020 H   0  0  0  0  0
   -0.0028   -2.6987    3.6786 H   0  0  0  0  0
    4.3742   -1.4863    2.2128 H   0  0  0  0  0
    4.2732    0.2356    1.9317 H   0  0  0  0  0
    2.9123   -0.3175   -0.2325 H   0  0  0  0  0
    3.2403   -1.9817    0.1130 H   0  0  0  0  0
    4.4146    1.1870   -0.8585 H   0  0  0  0  0
    5.6605    0.5813   -1.9132 H   0  0  0  0  0
    8.0101    0.0639   -0.9310 H   0  0  0  0  0
    9.7687    1.1066    0.4245 H   0  0  0  0  0
    6.7868    3.3803    2.5538 H   0  0  0  0  0
    5.0231    2.3612    1.1756 H   0  0  0  0  0
   11.2255    3.4377    2.4600 H   0  0  0  0  0
    7.4428   -3.6417   -0.4230 H   0  0  0  0  0
    7.1466   -6.0334    0.0841 H   0  0  0  0  0
    2.9525   -5.7023   -0.8390 H   0  0  0  0  0
    3.2811   -3.3429   -1.4901 H   0  0  0  0  0
    5.6617   -9.6359   -0.0795 H   0  0  0  0  0
    6.9434  -10.8938    1.6276 H   0  0  0  0  0
    7.4555   -9.8433    3.8186 H   0  0  0  0  0
    6.6160   -7.5760    4.3309 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3979729

>  <PubChem CID>
117903041

>  <Formula>
C29H24ClNO4

>  <Molecular Weight>
485.964000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C29H24ClNO4/c30-26-8-4-5-9-27(26)35-25-16-14-23(15-17-25)28(32)31(19-18-21-6-2-1-3-7-21)20-22-10-12-24(13-11-22)29(33)34/h1-17H,18-20H2,(H,33,34)

>  <InChI Key>
MUHRSYPHUZBZJQ-UHFFFAOYSA-N

