
 CHEMBL3290102

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.8837    1.6403    5.6531 C   0  0  0  0  0
    3.1250    1.3386    4.2813 O   0  0  0  0  0
    2.7861    2.3052    3.3690 C   0  0  0  0  0
    2.5243    3.6420    3.7284 C   0  0  0  0  0
    2.2723    4.6189    2.7624 C   0  0  0  0  0
    2.2646    4.2735    1.4216 C   0  0  0  0  0
    2.4860    2.9466    1.0562 C   0  0  0  0  0
    2.7481    1.9336    2.0110 C   0  0  0  0  0
    3.0692    0.5931    1.4649 C   0  0  0  0  0
    3.9227    0.4000    0.3868 C   0  0  0  0  0
    3.8893   -0.9602    0.0582 C   0  0  0  0  0
    3.1122   -1.6273    0.9135 N   0  0  0  0  0
    2.6644   -0.7063    1.8347 N   0  0  0  0  0
    1.7797   -1.1852    2.8658 C   0  0  0  0  0
    0.7714   -0.3358    3.3478 C   0  0  0  0  0
   -0.1418   -0.7836    4.2989 C   0  0  0  0  0
   -0.0972   -2.1002    4.7430 C   0  0  0  0  0
    0.8748   -2.9897    4.2704 C   0  0  0  0  0
    0.8551   -4.3217    4.7276 C   0  0  0  0  0
    1.8141   -5.2441    4.3199 C   0  0  0  0  0
    2.8317   -4.8328    3.4794 C   0  0  0  0  0
    2.8625   -3.5111    3.0236 C   0  0  0  0  0
    1.8624   -2.5475    3.3494 C   0  0  0  0  0
    4.5837   -1.5782   -1.0801 C   0  0  0  0  0
    5.3037   -0.9174   -1.8213 O   0  0  0  0  0
    4.3704   -2.9295   -1.2556 N   0  0  0  0  0
    4.9887   -3.7272   -2.3418 C   0  0  0  0  0
    4.4752   -3.2418   -3.7190 C   0  0  0  0  0
    5.2317   -3.7863   -4.9367 C   0  0  0  0  0
    6.7032   -4.0988   -4.6855 C   0  0  0  0  0
    7.2600   -3.3258   -3.5029 C   0  0  0  0  0
    6.5345   -3.6976   -2.2109 C   0  0  0  0  0
    4.5478   -5.2035   -2.1714 C   0  0  0  0  0
    4.7654   -6.1264   -2.9421 O   0  0  0  0  0
    3.9282   -5.4605   -0.9967 O   0  0  0  0  0
    3.5533    2.4321    6.0057 H   0  0  0  0  0
    3.0969    0.7429    6.2404 H   0  0  0  0  0
    1.8345    1.9089    5.8239 H   0  0  0  0  0
    2.5377    3.9702    4.7629 H   0  0  0  0  0
    2.1015    5.6510    3.0591 H   0  0  0  0  0
    2.1006    5.0296    0.6579 H   0  0  0  0  0
    2.4775    2.7083   -0.0070 H   0  0  0  0  0
    4.4684    1.1665   -0.1478 H   0  0  0  0  0
    0.6436    0.6743    2.9741 H   0  0  0  0  0
   -0.9094   -0.1125    4.6759 H   0  0  0  0  0
   -0.8386   -2.4314    5.4680 H   0  0  0  0  0
    0.0775   -4.6572    5.4113 H   0  0  0  0  0
    1.7743   -6.2711    4.6713 H   0  0  0  0  0
    3.6073   -5.5283    3.1704 H   0  0  0  0  0
    3.7101   -3.2447    2.3984 H   0  0  0  0  0
    3.7766   -3.4033   -0.5753 H   0  0  0  0  0
    4.5327   -2.1484   -3.7757 H   0  0  0  0  0
    3.4079   -3.4750   -3.8330 H   0  0  0  0  0
    4.7347   -4.6851   -5.3205 H   0  0  0  0  0
    5.1571   -3.0448   -5.7434 H   0  0  0  0  0
    6.8210   -5.1739   -4.5023 H   0  0  0  0  0
    7.2856   -3.8784   -5.5878 H   0  0  0  0  0
    8.3290   -3.5405   -3.3901 H   0  0  0  0  0
    7.1722   -2.2482   -3.6862 H   0  0  0  0  0
    6.9053   -4.6775   -1.8807 H   0  0  0  0  0
    6.8602   -3.0019   -1.4282 H   0  0  0  0  0
    3.7857   -6.4311   -1.0240 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 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>
CHEMBL3290102

>  <PubChem CID>
90644395

>  <Formula>
C28H27N3O4

>  <Molecular Weight>
469.541000

>  <IUPAC Name>
1-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)NC5(CCCCC5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC(=NN2C3=CC=CC4=CC=CC=C43)C(=O)NC5(CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H27N3O4/c1-35-25-15-6-5-13-21(25)24-18-22(26(32)29-28(27(33)34)16-7-2-8-17-28)30-31(24)23-14-9-11-19-10-3-4-12-20(19)23/h3-6,9-15,18H,2,7-8,16-17H2,1H3,(H,29,32)(H,33,34)

>  <InChI Key>
UKFLNHDJXNJYAM-UHFFFAOYSA-N

