
 CHEMBL417069

 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.7817    0.1509   -1.1677 C   0  0  0  0  0
   -0.5039    0.9538   -0.9129 C   0  0  0  0  0
    0.7026    0.1047   -0.5703 C   0  0  0  0  0
    0.5554   -1.2579   -0.2320 C   0  0  0  0  0
   -0.8015   -1.9243   -0.2153 C   0  0  0  0  0
   -1.9464   -0.9114   -0.0822 C   0  0  0  0  0
   -3.3112   -1.6069   -0.1557 C   0  0  0  0  0
   -3.5910   -2.2629    1.0888 O   0  0  0  0  0
   -3.9942   -1.2810    2.0066 N   0  0  0  0  0
   -3.9676   -1.6746    3.2488 C   0  0  0  0  0
   -3.5491   -3.0240    3.7161 C   0  0  0  0  0
   -4.4074   -3.7671    4.5352 C   0  0  0  0  0
   -4.0031   -5.0147    5.0132 C   0  0  0  0  0
   -2.7484   -5.5202    4.6701 C   0  0  0  0  0
   -1.8925   -4.7790    3.8547 C   0  0  0  0  0
   -2.2887   -3.5267    3.3831 C   0  0  0  0  0
   -4.3762   -0.6730    4.2822 C   0  0  0  0  0
   -3.7237   -0.6029    5.5190 C   0  0  0  0  0
   -4.0988    0.3670    6.4507 C   0  0  0  0  0
   -5.1224    1.2669    6.1507 C   0  0  0  0  0
   -5.7695    1.2045    4.9170 C   0  0  0  0  0
   -5.3938    0.2406    3.9806 C   0  0  0  0  0
    1.6888   -2.0229    0.0633 C   0  0  0  0  0
    2.9520   -1.4412    0.0622 C   0  0  0  0  0
    3.0997   -0.0838   -0.2319 C   0  0  0  0  0
    1.9852    0.6973   -0.5406 C   0  0  0  0  0
    2.0119    2.0461   -0.7798 O   0  0  0  0  0
    3.2468    2.6622   -1.0964 C   0  0  0  0  0
    3.6735    2.4379   -2.5320 C   0  0  0  0  0
    4.5290    1.6577   -2.9209 O   0  0  0  0  0
    3.0040    3.2114   -3.4117 O   0  0  0  0  0
   -2.6372    0.8363   -1.1794 H   0  0  0  0  0
   -1.7367   -0.3231   -2.1568 H   0  0  0  0  0
   -0.6790    1.6444   -0.0782 H   0  0  0  0  0
   -0.2958    1.5543   -1.8064 H   0  0  0  0  0
   -0.9063   -2.4972   -1.1456 H   0  0  0  0  0
   -0.8461   -2.6381    0.6145 H   0  0  0  0  0
   -1.8527   -0.4192    0.8960 H   0  0  0  0  0
   -3.3261   -2.3665   -0.9447 H   0  0  0  0  0
   -4.1170   -0.8956   -0.3760 H   0  0  0  0  0
   -5.3885   -3.3827    4.8016 H   0  0  0  0  0
   -4.6667   -5.5929    5.6508 H   0  0  0  0  0
   -2.4373   -6.4947    5.0390 H   0  0  0  0  0
   -0.9161   -5.1752    3.5878 H   0  0  0  0  0
   -1.6149   -2.9423    2.7644 H   0  0  0  0  0
   -2.9066   -1.2780    5.7599 H   0  0  0  0  0
   -3.5848    0.4286    7.4066 H   0  0  0  0  0
   -5.4086    2.0247    6.8756 H   0  0  0  0  0
   -6.5605    1.9115    4.6795 H   0  0  0  0  0
   -5.8940    0.2046    3.0153 H   0  0  0  0  0
    1.5901   -3.0806    0.3040 H   0  0  0  0  0
    3.8254   -2.0412    0.3020 H   0  0  0  0  0
    4.1040    0.3241   -0.1964 H   0  0  0  0  0
    4.0572    2.3983   -0.4080 H   0  0  0  0  0
    3.1164    3.7425   -0.9634 H   0  0  0  0  0
    3.3489    2.9398   -4.2865 H   0  0  0  0  0
  1  6  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  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417069

>  <PubChem CID>
44267244

>  <Formula>
C26H25NO4

>  <Molecular Weight>
415.489000

>  <IUPAC Name>
2-[[6-[(benzhydrylideneamino)oxymethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(CC1CON=C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C2OCC(=O)O

>  <Isomeric SMILES>
C1CC2=C(CC1CON=C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC=C2OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H25NO4/c28-25(29)18-30-24-13-7-12-22-16-19(14-15-23(22)24)17-31-27-26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,19H,14-18H2,(H,28,29)

>  <InChI Key>
AEBAHBUKQCAIJY-UHFFFAOYSA-N

