
 CHEMBL3891997

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.3474    1.1975   -1.5983 C   0  0  0  0  0
    1.7685    1.4740   -0.1567 C   0  0  0  0  0
    3.2492    1.8998    0.0371 C   0  0  0  0  0
    3.5566    3.2845   -0.5691 C   0  0  0  0  0
    3.2327    4.2433    0.4553 N   0  0  0  0  0
    3.1891    3.6364    1.7128 C   0  0  0  0  0
    3.0293    4.1562    2.8071 O   0  0  0  0  0
    3.5263    2.1603    1.5424 C   0  0  0  0  0
    4.9702    1.9896    2.0202 C   0  0  0  0  0
    3.2496    5.6569    0.2607 C   0  0  0  0  0
    4.2875    6.3042   -0.4642 C   0  0  0  0  0
    4.2731    7.7068   -0.6052 C   0  0  0  0  0
    3.2782    8.4791   -0.0240 C   0  0  0  0  0
    2.2597    7.8575    0.6827 C   0  0  0  0  0
    2.2132    6.4556    0.8115 C   0  0  0  0  0
    1.0131    5.8925    1.5288 C   0  0  0  0  0
    5.4823    5.6066   -1.0582 C   0  0  0  0  0
    4.1692    0.8822   -0.6574 C   0  0  0  0  0
    4.6592    1.1467   -1.7568 O   0  0  0  0  0
    4.3429   -0.3260   -0.0044 N   0  0  0  0  0
    5.1744   -1.3721   -0.4743 C   0  0  0  0  0
    5.7750   -2.2168    0.4641 C   0  0  0  0  0
    6.6454   -3.2341    0.0568 C   0  0  0  0  0
    6.9114   -3.4172   -1.2990 C   0  0  0  0  0
    6.2759   -2.6166   -2.2588 C   0  0  0  0  0
    5.4178   -1.5903   -1.8328 C   0  0  0  0  0
    6.5105   -2.8313   -3.7329 C   0  0  0  0  0
    5.3480   -2.9725   -4.4290 F   0  0  0  0  0
    7.1786   -1.8005   -4.3173 F   0  0  0  0  0
    7.2396   -3.9509   -4.0051 F   0  0  0  0  0
    7.2526   -3.9314    1.0647 O   0  0  0  0  0
    7.4660   -5.3356    0.8603 C   0  0  0  0  0
    8.6767   -5.7354    1.6984 C   0  0  0  0  0
    6.2251   -6.0977    1.3125 C   0  0  0  0  0
    0.2837    0.9379   -1.6303 H   0  0  0  0  0
    1.8999    0.3543   -2.0239 H   0  0  0  0  0
    1.4933    2.0681   -2.2425 H   0  0  0  0  0
    1.5761    0.5619    0.4237 H   0  0  0  0  0
    1.1013    2.2444    0.2505 H   0  0  0  0  0
    2.9912    3.5055   -1.4787 H   0  0  0  0  0
    4.6228    3.3432   -0.7855 H   0  0  0  0  0
    2.8519    1.5756    2.1788 H   0  0  0  0  0
    5.6858    2.4536    1.3337 H   0  0  0  0  0
    5.2351    0.9368    2.1390 H   0  0  0  0  0
    5.1115    2.4579    3.0013 H   0  0  0  0  0
    5.0684    8.2129   -1.1502 H   0  0  0  0  0
    3.2993    9.5610   -0.1205 H   0  0  0  0  0
    1.4815    8.4736    1.1296 H   0  0  0  0  0
    0.7427    4.9016    1.1534 H   0  0  0  0  0
    0.1349    6.5287    1.3636 H   0  0  0  0  0
    1.1953    5.8484    2.6058 H   0  0  0  0  0
    5.1969    5.0642   -1.9643 H   0  0  0  0  0
    5.9447    4.9388   -0.3246 H   0  0  0  0  0
    6.2646    6.3177   -1.3482 H   0  0  0  0  0
    4.0685   -0.3822    0.9683 H   0  0  0  0  0
    5.6159   -2.0672    1.5287 H   0  0  0  0  0
    7.6297   -4.1593   -1.6358 H   0  0  0  0  0
    4.9325   -0.9781   -2.5911 H   0  0  0  0  0
    7.6910   -5.5890   -0.1791 H   0  0  0  0  0
    8.5194   -5.5050    2.7577 H   0  0  0  0  0
    9.5613   -5.1721    1.3809 H   0  0  0  0  0
    8.8926   -6.8039    1.5993 H   0  0  0  0  0
    5.9877   -5.8749    2.3585 H   0  0  0  0  0
    6.3633   -7.1779    1.2056 H   0  0  0  0  0
    5.3527   -5.8009    0.7207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
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 11 17  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 48  1  0  0  0
 15 16  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
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 25 27  1  0  0  0
 26 58  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
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 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3891997

>  <PubChem CID>
51033797

>  <Formula>
C26H31F3N2O3

>  <Molecular Weight>
476.540000

>  <IUPAC Name>
(3S,4S)-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxo-N-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1(CN(C(=O)C1C)C2=C(C=CC=C2C)C)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)OC(C)C

>  <Isomeric SMILES>
CC[C@]1(CN(C(=O)[C@H]1C)C2=C(C=CC=C2C)C)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)OC(C)C

>  <InChI Std. ID>
InChI=1S/C26H31F3N2O3/c1-7-25(14-31(23(32)18(25)6)22-16(4)9-8-10-17(22)5)24(33)30-20-11-19(26(27,28)29)12-21(13-20)34-15(2)3/h8-13,15,18H,7,14H2,1-6H3,(H,30,33)/t18-,25-/m1/s1

>  <InChI Key>
BHJROALXPGZCRF-IQGLISFBSA-N

