
 CHEMBL3398208

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.4010   -0.5879    2.7085 C   0  0  0  0  0
    2.5996    0.5416    2.3867 O   0  0  0  0  0
    3.1380    1.4539    1.5211 C   0  0  0  0  0
    2.2497    2.4461    1.0994 C   0  0  0  0  0
    2.6598    3.4339    0.2073 C   0  0  0  0  0
    3.9679    3.4316   -0.2725 C   0  0  0  0  0
    4.8794    2.4483    0.1459 C   0  0  0  0  0
    4.4560    1.4672    1.0567 C   0  0  0  0  0
    6.2617    2.4715   -0.3666 C   0  0  0  0  0
    7.0202    3.5428   -0.1067 C   0  0  0  0  0
    8.4034    3.6575   -0.5989 C   0  0  0  0  0
    9.0346    4.6812   -0.3438 O   0  0  0  0  0
    8.8763    2.5947   -1.3480 N   0  0  0  0  0
    8.1545    1.4512   -1.5907 N   0  0  0  0  0
    6.9391    1.3823   -1.1349 C   0  0  0  0  0
    6.2030    0.1130   -1.3678 C   0  0  0  0  0
    6.7957   -1.0803   -0.9346 C   0  0  0  0  0
    6.1308   -2.2932   -1.1141 C   0  0  0  0  0
    4.8817   -2.3162   -1.7348 C   0  0  0  0  0
    4.3020   -1.1300   -2.1889 C   0  0  0  0  0
    4.9650    0.0869   -2.0161 C   0  0  0  0  0
   10.2079    2.6556   -1.9474 C   0  0  0  0  0
   10.1906    3.1174   -3.4178 C   0  0  0  0  0
   11.6110    3.0880   -3.9953 C   0  0  0  0  0
   11.6102    3.4324   -5.4846 C   0  0  0  0  0
   10.7939    4.6561   -5.8280 C   0  0  0  0  0
    9.8203    5.1418   -4.9337 C   0  0  0  0  0
    9.6194    4.5360   -3.5649 C   0  0  0  0  0
    9.0466    6.2572   -5.2889 C   0  0  0  0  0
    9.2026    6.8624   -6.5323 C   0  0  0  0  0
   10.1485    6.3726   -7.4293 C   0  0  0  0  0
   10.9587    5.2905   -7.0742 C   0  0  0  0  0
   11.8742    4.7521   -7.9432 O   0  0  0  0  0
   12.7538    5.6947   -8.5418 C   0  0  0  0  0
   13.7949    6.2812   -7.6043 C   0  0  0  0  0
   13.7582    7.3792   -7.0716 O   0  0  0  0  0
   14.8472    5.4602   -7.4007 O   0  0  0  0  0
    2.7982   -1.2583    3.3291 H   0  0  0  0  0
    4.2777   -0.2913    3.2928 H   0  0  0  0  0
    3.6922   -1.1396    1.8082 H   0  0  0  0  0
    1.2266    2.4452    1.4692 H   0  0  0  0  0
    1.9607    4.2014   -0.1138 H   0  0  0  0  0
    4.2701    4.2051   -0.9758 H   0  0  0  0  0
    5.1694    0.7210    1.3916 H   0  0  0  0  0
    6.6654    4.3923    0.4647 H   0  0  0  0  0
    7.7727   -1.0651   -0.4570 H   0  0  0  0  0
    6.5886   -3.2193   -0.7758 H   0  0  0  0  0
    4.3639   -3.2616   -1.8753 H   0  0  0  0  0
    3.3337   -1.1548   -2.6827 H   0  0  0  0  0
    4.5099    1.0000   -2.3889 H   0  0  0  0  0
   10.6474    1.6532   -1.8748 H   0  0  0  0  0
   10.8413    3.3230   -1.3508 H   0  0  0  0  0
    9.5638    2.4251   -3.9967 H   0  0  0  0  0
   12.0626    2.0982   -3.8574 H   0  0  0  0  0
   12.2446    3.8039   -3.4545 H   0  0  0  0  0
   11.2040    2.5845   -6.0505 H   0  0  0  0  0
   12.6510    3.5739   -5.7992 H   0  0  0  0  0
   10.0943    5.2074   -2.8381 H   0  0  0  0  0
    8.5449    4.5121   -3.3462 H   0  0  0  0  0
    8.3079    6.6527   -4.5944 H   0  0  0  0  0
    8.5809    7.7106   -6.8055 H   0  0  0  0  0
   10.2185    6.8354   -8.4077 H   0  0  0  0  0
   12.2317    6.5086   -9.0551 H   0  0  0  0  0
   13.2958    5.1701   -9.3387 H   0  0  0  0  0
   15.4190    5.9605   -6.7797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  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
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398208

>  <PubChem CID>
118727287

>  <Formula>
C30H28N2O5

>  <Molecular Weight>
496.563000

>  <IUPAC Name>
2-[[6-[[4-(3-methoxyphenyl)-6-oxo-3-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C30H28N2O5/c1-36-24-11-5-9-23(16-24)26-17-28(33)32(31-30(26)21-7-3-2-4-8-21)18-20-13-14-25-22(15-20)10-6-12-27(25)37-19-29(34)35/h2-12,16-17,20H,13-15,18-19H2,1H3,(H,34,35)

>  <InChI Key>
GXLKSBLWRBXNHA-UHFFFAOYSA-N

