
 CHEMBL3353528

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.2321   -0.0521   -2.9785 C   0  0  0  0  0
    1.3816   -1.0234   -1.8437 C   0  0  0  0  0
    0.2544   -1.5187   -1.1800 C   0  0  0  0  0
    0.3926   -2.3963   -0.0998 C   0  0  0  0  0
    1.6767   -2.7526    0.3352 C   0  0  0  0  0
    2.8246   -2.2793   -0.3170 C   0  0  0  0  0
    2.6584   -1.4028   -1.4030 C   0  0  0  0  0
    4.2212   -2.5975    0.1838 C   0  0  0  0  0
    4.4397   -4.0261    0.6725 C   0  0  0  0  0
    3.8911   -4.4562    1.6871 O   0  0  0  0  0
    5.3213   -4.7873   -0.0503 N   0  0  0  0  0
    6.3485   -4.4495   -1.0024 C   0  0  0  0  0
    6.7297   -5.9248   -1.0213 C   0  0  0  0  0
    5.6992   -6.2122    0.1055 C   0  0  0  0  0
    6.2950   -6.4257    1.4989 C   0  0  0  0  0
    4.4981   -7.2105   -0.2425 C   0  0  0  0  0
    3.3134   -6.8519   -0.1500 O   0  0  0  0  0
    4.7714   -8.5290   -0.6938 N   0  0  0  0  0
    3.6073   -9.3703   -1.0257 C   0  0  0  0  0
    3.1204  -10.2889    0.1034 C   0  0  0  0  0
    2.6280   -9.5817    1.3646 C   0  0  0  0  0
    1.3839   -8.7684    1.1394 C   0  0  0  0  0
    0.6001   -8.8635    0.2094 O   0  0  0  0  0
    1.1534   -7.9198    2.1610 O   0  0  0  0  0
    6.1267   -9.0943   -0.7034 C   0  0  0  0  0
    6.3288  -10.4658   -1.3145 C   0  0  0  0  0
    6.4326  -11.5913   -0.4764 C   0  0  0  0  0
    6.6327  -12.8376   -1.0827 C   0  0  0  0  0
    6.7479  -13.0006   -2.4561 C   0  0  0  0  0
    6.6545  -11.8760   -3.2911 C   0  0  0  0  0
    6.4437  -10.6174   -2.7062 C   0  0  0  0  0
    6.9459  -14.3903   -2.6258 C   0  0  0  0  0
    6.9530  -15.0592   -1.4719 N   0  0  0  0  0
    6.7552  -14.0941   -0.5535 N   0  0  0  0  0
   -0.8196   -2.8927    0.6319 C   0  0  0  0  0
    1.8605   -0.3517   -3.8235 H   0  0  0  0  0
    1.5209    0.9518   -2.6524 H   0  0  0  0  0
    0.1975   -0.0115   -3.3365 H   0  0  0  0  0
   -0.7401   -1.2168   -1.5006 H   0  0  0  0  0
    1.7703   -3.4059    1.2008 H   0  0  0  0  0
    3.5318   -0.9946   -1.9076 H   0  0  0  0  0
    4.4569   -1.9239    1.0182 H   0  0  0  0  0
    4.9412   -2.3619   -0.6057 H   0  0  0  0  0
    7.1109   -3.7836   -0.5909 H   0  0  0  0  0
    5.9687   -4.0617   -1.9506 H   0  0  0  0  0
    6.5108   -6.3916   -1.9880 H   0  0  0  0  0
    7.7752   -6.1301   -0.7651 H   0  0  0  0  0
    6.9979   -5.6284    1.7678 H   0  0  0  0  0
    6.8456   -7.3681    1.5616 H   0  0  0  0  0
    5.5125   -6.4531    2.2659 H   0  0  0  0  0
    3.8500   -9.9693   -1.9084 H   0  0  0  0  0
    2.7807   -8.7310   -1.3531 H   0  0  0  0  0
    3.9183  -10.9758    0.3958 H   0  0  0  0  0
    2.3104  -10.9119   -0.2962 H   0  0  0  0  0
    3.4161   -8.9411    1.7731 H   0  0  0  0  0
    2.3826  -10.3381    2.1211 H   0  0  0  0  0
    0.4062   -7.3693    1.8470 H   0  0  0  0  0
    6.4823   -9.1099    0.3327 H   0  0  0  0  0
    6.7866   -8.4118   -1.2362 H   0  0  0  0  0
    6.3513  -11.5006    0.6014 H   0  0  0  0  0
    6.7416  -11.9733   -4.3653 H   0  0  0  0  0
    6.3662   -9.7468   -3.3568 H   0  0  0  0  0
    7.0854  -14.9396   -3.5497 H   0  0  0  0  0
    6.7145  -14.3632    0.4222 H   0  0  0  0  0
   -0.6128   -3.8402    1.1405 H   0  0  0  0  0
   -1.6462   -3.0717   -0.0637 H   0  0  0  0  0
   -1.1344   -2.1554    1.3770 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353528

>  <PubChem CID>
70565254

>  <Formula>
C27H32N4O4

>  <Molecular Weight>
476.577000

>  <IUPAC Name>
4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indazol-6-ylmethyl)amino]butanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)CC3=CC4=C(C=C3)C=NN4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)CC3=CC4=C(C=C3)C=NN4)C

>  <InChI Std. ID>
InChI=1S/C27H32N4O4/c1-18-11-19(2)13-21(12-18)15-24(32)31-10-8-27(31,3)26(35)30(9-4-5-25(33)34)17-20-6-7-22-16-28-29-23(22)14-20/h6-7,11-14,16H,4-5,8-10,15,17H2,1-3H3,(H,28,29)(H,33,34)

>  <InChI Key>
IEEPPMNYSACAPF-UHFFFAOYSA-N

