
 CHEMBL368265

 90 95  0  0  0  0  0  0  0  0999 V2000
    4.3627    7.4198   -4.8582 C   0  0  0  0  0
    3.7852    6.0921   -4.3857 C   0  0  0  0  0
    3.0533    6.2305   -3.1360 N   0  0  0  0  0
    1.6861    6.0723   -2.8804 C   0  0  0  0  0
    1.5355    6.4930   -1.5568 C   0  0  0  0  0
    2.8612    6.7260   -1.1080 C   0  0  0  0  0
    3.7702    6.5304   -2.0496 N   0  0  0  0  0
    0.3296    6.6352   -0.6859 C   0  0  0  0  0
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    0.7572    9.8962    1.2678 C   0  0  0  0  0
    0.8156    8.5472    0.9140 C   0  0  0  0  0
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    0.9402    4.0241   -4.1506 C   0  0  0  0  0
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    3.5788    8.1751   -4.9710 H   0  0  0  0  0
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    4.5872    5.3670   -4.2068 H   0  0  0  0  0
    3.1366    5.6736   -5.1561 H   0  0  0  0  0
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    0.4281    6.0022    0.2032 H   0  0  0  0  0
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    1.2164   10.2358    2.1933 H   0  0  0  0  0
    1.3232    7.8508    1.5777 H   0  0  0  0  0
    1.1242    6.0105   -4.8832 H   0  0  0  0  0
    1.9262    3.6880   -3.8023 H   0  0  0  0  0
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    0.1010    2.1508   -3.8205 H   0  0  0  0  0
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   -0.8474    6.9157   -3.4291 H   0  0  0  0  0
   -3.5189    3.1688   -3.7276 H   0  0  0  0  0
   -2.5746    2.6287   -2.3493 H   0  0  0  0  0
   -2.6376    1.2813   -5.1199 H   0  0  0  0  0
   -1.1669    0.7099   -2.5573 H   0  0  0  0  0
   -0.7152    0.4075   -4.2340 H   0  0  0  0  0
   -4.0002   -1.7320   -3.7124 H   0  0  0  0  0
   -3.7206   -1.1004   -2.1158 H   0  0  0  0  0
   -4.3119    0.9523   -2.6347 H   0  0  0  0  0
   -4.4463   -1.1560   -5.7835 H   0  0  0  0  0
   -6.3368   -1.0415   -7.3344 H   0  0  0  0  0
   -8.0405    0.7451   -7.1130 H   0  0  0  0  0
   -7.8374    2.4243   -5.3003 H   0  0  0  0  0
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   -2.1174   -2.0024   -5.1395 H   0  0  0  0  0
   -0.0133   -1.1203   -5.3706 H   0  0  0  0  0
    0.6296   -0.9389   -2.8442 H   0  0  0  0  0
    1.8375   -1.0839   -4.0911 H   0  0  0  0  0
    2.4745   -2.4617   -2.2497 H   0  0  0  0  0
    0.9215   -3.2702   -2.1923 H   0  0  0  0  0
    2.9997   -3.4419   -4.4253 H   0  0  0  0  0
    2.5588   -4.7182   -3.2940 H   0  0  0  0  0
    1.4910   -5.0319   -5.5193 H   0  0  0  0  0
    0.3074   -4.8690   -4.2370 H   0  0  0  0  0
    1.2000   -2.7705   -6.2548 H   0  0  0  0  0
   -0.3825   -3.5141   -6.1858 H   0  0  0  0  0
   -1.8109   -4.4935   -2.0944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  1 45  1  0  0  0
  2  3  1  0  0  0
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  4  5  2  0  0  0
  4 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL368265

>  <PubChem CID>
516332

>  <Formula>
C36H48N4O2

>  <Molecular Weight>
568.806000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=C(C=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4CN(CC4C5=CC=CC=C5)C(C6CCCCC6)C(=O)O

>  <Isomeric SMILES>
CCN1C(=C(C=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C36H48N4O2/c1-2-40-34(31(23-37-40)22-27-12-6-3-7-13-27)30-18-20-38(21-19-30)24-32-25-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,32-33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1

>  <InChI Key>
ABASHAPKXWJBNZ-VUHKNJSWSA-N

