
 CHEMBL3951978

 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.4793    0.7990    2.2588 C   0  0  0  0  0
   -0.1764    1.2980    0.8784 C   0  0  0  0  0
    0.9430    0.7697    1.7439 C   0  0  0  0  0
    1.5647   -0.5749    1.5371 C   0  0  0  0  0
    2.8900   -0.5498    0.9126 N   0  0  0  0  0
    2.9903    0.0307   -0.4308 C   0  0  0  0  0
    3.3874    1.4961   -0.4555 C   0  0  0  0  0
    4.6904    1.9025   -0.1272 C   0  0  0  0  0
    5.0653    3.2494   -0.2087 C   0  0  0  0  0
    4.1351    4.2145   -0.6079 C   0  0  0  0  0
    2.8305    3.8238   -0.9221 C   0  0  0  0  0
    2.4690    2.4748   -0.8647 C   0  0  0  0  0
    4.4828    5.6514   -0.7330 C   0  0  0  0  0
    3.6956    6.5657   -0.8862 O   0  0  0  0  0
    5.8106    5.8668   -0.7169 O   0  0  0  0  0
    4.0228   -1.2210    1.3970 C   0  0  0  0  0
    5.0824   -1.2806    0.7661 O   0  0  0  0  0
    4.0468   -1.8487    2.7435 C   0  0  0  0  0
    5.1142   -1.5167    3.5914 C   0  0  0  0  0
    5.1573   -2.0044    4.8993 C   0  0  0  0  0
    4.1076   -2.7928    5.3733 C   0  0  0  0  0
    3.1136   -3.2314    4.4945 C   0  0  0  0  0
    3.0988   -2.7832    3.1705 C   0  0  0  0  0
    3.9737   -3.1817    6.6869 O   0  0  0  0  0
    4.3578   -2.3008    7.6775 C   0  0  0  0  0
    5.1346   -2.8660    8.6973 C   0  0  0  0  0
    5.5786   -2.0855    9.7667 C   0  0  0  0  0
    5.2517   -0.7328    9.8240 C   0  0  0  0  0
    4.4486   -0.1694    8.8319 C   0  0  0  0  0
    3.9738   -0.9534    7.7734 C   0  0  0  0  0
    2.8734   -0.1932    6.6765 Cl  0  0  0  0  0
   -0.7284    1.5265    3.0236 H   0  0  0  0  0
   -1.0324   -0.1303    2.3408 H   0  0  0  0  0
   -0.2336    2.3701    0.7189 H   0  0  0  0  0
   -0.5097    0.7055    0.0351 H   0  0  0  0  0
    1.6332    1.4733    2.1970 H   0  0  0  0  0
    0.9299   -1.2168    0.9124 H   0  0  0  0  0
    1.6020   -1.0285    2.5242 H   0  0  0  0  0
    2.0327   -0.1166   -0.9440 H   0  0  0  0  0
    3.7246   -0.5252   -1.0268 H   0  0  0  0  0
    5.4319    1.1650    0.1735 H   0  0  0  0  0
    6.0855    3.5322    0.0345 H   0  0  0  0  0
    2.0963    4.5638   -1.2334 H   0  0  0  0  0
    1.4597    2.1938   -1.1513 H   0  0  0  0  0
    5.8914    6.8319   -0.8658 H   0  0  0  0  0
    5.9048   -0.8576    3.2373 H   0  0  0  0  0
    5.9833   -1.7209    5.5448 H   0  0  0  0  0
    2.3284   -3.8922    4.8529 H   0  0  0  0  0
    2.3227   -3.1363    2.4977 H   0  0  0  0  0
    5.3924   -3.9219    8.6593 H   0  0  0  0  0
    6.1777   -2.5343   10.5559 H   0  0  0  0  0
    5.6039   -0.1203   10.6504 H   0  0  0  0  0
    4.1789    0.8820    8.8985 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3951978

>  <PubChem CID>
117903204

>  <Formula>
C25H22ClNO4

>  <Molecular Weight>
435.904000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C25H22ClNO4/c26-22-3-1-2-4-23(22)31-21-13-11-19(12-14-21)24(28)27(15-17-5-6-17)16-18-7-9-20(10-8-18)25(29)30/h1-4,7-14,17H,5-6,15-16H2,(H,29,30)

>  <InChI Key>
QSIZRACEBIMNLS-UHFFFAOYSA-N

