
 CHEMBL263529

 95 99  0  0  0  0  0  0  0  0999 V2000
    2.6784    1.1554    3.6453 C   0  0  0  0  0
    3.1246    2.3155    2.7740 C   0  0  0  0  0
    3.3035    1.9315    1.3848 N   0  0  0  0  0
    2.3489    1.8178    0.3975 C   0  0  0  0  0
    3.0655    1.5186   -0.7460 C   0  0  0  0  0
    4.4202    1.4381   -0.3525 C   0  0  0  0  0
    4.5513    1.6503    0.9619 N   0  0  0  0  0
    5.6005    1.1034   -1.2024 C   0  0  0  0  0
    6.0633    2.3974   -1.8283 C   0  0  0  0  0
    6.9382    3.2447   -1.1368 C   0  0  0  0  0
    7.3792    4.4385   -1.7126 C   0  0  0  0  0
    6.9566    4.8192   -2.9955 C   0  0  0  0  0
    6.0650    3.9800   -3.6771 C   0  0  0  0  0
    5.6284    2.7804   -3.1042 C   0  0  0  0  0
    7.4419    6.1393   -3.5701 C   0  0  0  0  0
    7.7051    6.1018   -5.0788 C   0  0  0  0  0
    6.4595    7.2606   -3.2252 C   0  0  0  0  0
    0.8682    2.0029    0.6298 C   0  0  0  0  0
    0.2705    3.1354   -0.2000 C   0  0  0  0  0
   -0.0470    2.7475   -1.6450 C   0  0  0  0  0
   -0.8426    1.5191   -1.7690 N   0  0  0  0  0
   -0.1973    0.4021   -1.0516 C   0  0  0  0  0
    0.0696    0.7149    0.4196 C   0  0  0  0  0
   -1.0748    1.1091   -3.1771 C   0  0  0  0  0
   -2.0057    2.0076   -4.0276 C   0  0  0  0  0
   -1.2831    3.2518   -4.5427 C   0  0  0  0  0
   -1.9290    3.6777   -5.7769 N   0  0  0  0  0
   -2.4531    2.4513   -6.3974 C   0  0  0  0  0
   -2.5148    1.3308   -5.3271 C   0  0  0  0  0
   -3.8481    0.6039   -5.1525 C   0  0  0  0  0
   -5.0704    1.0884   -5.6418 C   0  0  0  0  0
   -6.2570    0.3816   -5.4411 C   0  0  0  0  0
   -6.2726   -0.8147   -4.7422 C   0  0  0  0  0
   -5.0767   -1.3220   -4.2504 C   0  0  0  0  0
   -3.8801   -0.6266   -4.4663 C   0  0  0  0  0
   -7.4038    0.8677   -5.9356 F   0  0  0  0  0
   -2.9072    4.7984   -5.6705 C   0  0  0  0  0
   -4.0585    4.5327   -4.6903 C   0  0  0  0  0
   -5.2001    4.2322   -5.0093 O   0  0  0  0  0
   -3.7431    4.6386   -3.3870 O   0  0  0  0  0
   -2.2900    6.2497   -5.5471 C   0  0  0  0  0
   -1.4014    6.5006   -4.3137 C   0  0  0  0  0
   -1.4231    6.5360   -6.7954 C   0  0  0  0  0
   -3.4302    7.2943   -5.5213 C   0  0  0  0  0
    2.5765    1.4806    4.6852 H   0  0  0  0  0
    3.4044    0.3367    3.6115 H   0  0  0  0  0
    1.7128    0.7565    3.3187 H   0  0  0  0  0
    4.0814    2.7112    3.1354 H   0  0  0  0  0
    2.4059    3.1410    2.8077 H   0  0  0  0  0
    2.6802    1.3657   -1.7429 H   0  0  0  0  0
    5.3280    0.3756   -1.9756 H   0  0  0  0  0
    6.4067    0.6525   -0.6116 H   0  0  0  0  0
    7.2719    2.9806   -0.1345 H   0  0  0  0  0
    8.0532    5.0760   -1.1443 H   0  0  0  0  0
    5.6911    4.2481   -4.6617 H   0  0  0  0  0
    4.9409    2.1496   -3.6624 H   0  0  0  0  0
    8.4047    6.3779   -3.0977 H   0  0  0  0  0
    6.7814    5.9873   -5.6560 H   0  0  0  0  0
    8.3747    5.2756   -5.3415 H   0  0  0  0  0
    8.1792    7.0338   -5.4063 H   0  0  0  0  0
    5.4732    7.0814   -3.6678 H   0  0  0  0  0
    6.8259    8.2247   -3.5939 H   0  0  0  0  0
    6.3262    7.3480   -2.1408 H   0  0  0  0  0
    0.7242    2.2855    1.6790 H   0  0  0  0  0
    0.9272    4.0145   -0.1926 H   0  0  0  0  0
   -0.6681    3.4510    0.2769 H   0  0  0  0  0
   -0.6203    3.5904   -2.0279 H   0  0  0  0  0
    0.8740    2.6839   -2.2343 H   0  0  0  0  0
   -0.8579   -0.4740   -1.0808 H   0  0  0  0  0
    0.7327    0.1049   -1.5492 H   0  0  0  0  0
   -0.8990    0.8201    0.9278 H   0  0  0  0  0
    0.5752   -0.1368    0.8913 H   0  0  0  0  0
   -1.5311    0.1172   -3.1393 H   0  0  0  0  0
   -0.1141    0.9720   -3.6926 H   0  0  0  0  0
   -2.8673    2.2928   -3.4133 H   0  0  0  0  0
   -0.2376    3.0172   -4.7798 H   0  0  0  0  0
   -1.2664    4.0375   -3.7975 H   0  0  0  0  0
   -3.3687    2.6176   -6.9679 H   0  0  0  0  0
   -1.7167    2.1435   -7.1530 H   0  0  0  0  0
   -1.7857    0.5682   -5.6405 H   0  0  0  0  0
   -5.1566    2.0220   -6.1849 H   0  0  0  0  0
   -7.2096   -1.3394   -4.5910 H   0  0  0  0  0
   -5.0692   -2.2601   -3.7014 H   0  0  0  0  0
   -2.9653   -1.0752   -4.0885 H   0  0  0  0  0
   -3.4141    4.8248   -6.6484 H   0  0  0  0  0
   -4.5672    4.3782   -2.9242 H   0  0  0  0  0
   -1.9094    6.2594   -3.3762 H   0  0  0  0  0
   -1.1144    7.5573   -4.2497 H   0  0  0  0  0
   -0.4657    5.9349   -4.3625 H   0  0  0  0  0
   -2.0054    6.4306   -7.7172 H   0  0  0  0  0
   -0.5686    5.8527   -6.8554 H   0  0  0  0  0
   -1.0233    7.5567   -6.7725 H   0  0  0  0  0
   -4.0988    7.1732   -6.3808 H   0  0  0  0  0
   -3.0339    8.3157   -5.5535 H   0  0  0  0  0
   -4.0323    7.2129   -4.6097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 55  1  0  0  0
 14 56  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 20 68  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 24 25  1  0  0  0
 24 73  1  0  0  0
 24 74  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 75  1  0  0  0
 26 27  1  0  0  0
 26 76  1  0  0  0
 26 77  1  0  0  0
 27 28  1  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 78  1  0  0  0
 28 79  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 81  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 34 35  2  0  0  0
 34 83  1  0  0  0
 35 84  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 85  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 86  1  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 42 87  1  0  0  0
 42 88  1  0  0  0
 42 89  1  0  0  0
 43 90  1  0  0  0
 43 91  1  0  0  0
 43 92  1  0  0  0
 44 93  1  0  0  0
 44 94  1  0  0  0
 44 95  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL263529

>  <PubChem CID>
516291

>  <Formula>
C37H51FN4O2

>  <Molecular Weight>
602.839000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(C)C)C3CCN(CC3)CC4CN(CC4C5=CC(=CC=C5)F)C(C(=O)O)C(C)(C)C

>  <Isomeric SMILES>
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1

>  <InChI Key>
ALNIPKRVLOOYCX-LYEZUSGXSA-N

