
 AMG-076 free base

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0545   -1.0560   -1.2282 C   0  0  0  0  0
    2.4492   -0.9205   -0.6016 C   0  0  0  0  0
    3.1621    0.4369   -0.9251 C   0  0  0  0  0
    2.2471    1.6490   -0.6830 C   0  0  0  0  0
    2.9494    2.9242   -0.9198 N   0  0  0  0  0
    3.4143    2.9854   -2.3176 C   0  0  0  0  0
    4.3797    1.8436   -2.6382 C   0  0  0  0  0
    3.7541    0.4707   -2.3623 C   0  0  0  0  0
    4.7962   -0.6508   -2.5901 C   0  0  0  0  0
    4.3454   -1.9164   -1.9507 C   0  0  0  0  0
    3.3238   -2.0628   -1.0362 C   0  0  0  0  0
    3.3000   -3.4307   -0.6403 C   0  0  0  0  0
    4.3095   -4.0821   -1.3508 C   0  0  0  0  0
    4.9303   -3.1374   -2.1407 N   0  0  0  0  0
    4.5678   -5.4501   -1.2118 C   0  0  0  0  0
    3.7698   -6.1747   -0.3185 C   0  0  0  0  0
    2.7472   -5.5590    0.4160 C   0  0  0  0  0
    2.5120   -4.1803    0.2551 C   0  0  0  0  0
    1.8917   -6.3455    1.3775 C   0  0  0  0  0
    1.9816   -5.8832    2.6561 F   0  0  0  0  0
    0.5678   -6.2984    1.0580 F   0  0  0  0  0
    2.2109   -7.6691    1.4387 F   0  0  0  0  0
    2.0758    4.0838   -0.6356 C   0  0  0  0  0
    1.8252    4.2725    0.8738 C   0  0  0  0  0
    0.9263    5.4825    1.2549 C   0  0  0  0  0
   -0.4682    5.4432    0.5812 C   0  0  0  0  0
   -1.3510    4.3023    1.0818 C   0  0  0  0  0
   -1.5315    4.3654    2.5935 C   0  0  0  0  0
   -0.1951    4.4082    3.3234 C   0  0  0  0  0
    0.7158    5.5184    2.7946 C   0  0  0  0  0
    1.6338    6.7604    0.8057 C   0  0  0  0  0
    1.4519    7.3539   -0.2460 O   0  0  0  0  0
    2.5814    7.1916    1.6590 O   0  0  0  0  0
    0.3572   -0.3230   -0.8114 H   0  0  0  0  0
    0.6262   -2.0449   -1.0299 H   0  0  0  0  0
    1.0832   -0.9272   -2.3152 H   0  0  0  0  0
    2.3280   -0.9783    0.4887 H   0  0  0  0  0
    4.0099    0.5226   -0.2261 H   0  0  0  0  0
    1.9019    1.5874    0.3536 H   0  0  0  0  0
    1.3611    1.5997   -1.3278 H   0  0  0  0  0
    3.9455    3.9296   -2.4905 H   0  0  0  0  0
    2.5654    2.9583   -3.0137 H   0  0  0  0  0
    4.6820    1.9081   -3.6904 H   0  0  0  0  0
    5.2914    1.9676   -2.0390 H   0  0  0  0  0
    2.9317    0.3227   -3.0763 H   0  0  0  0  0
    5.7610   -0.3669   -2.1517 H   0  0  0  0  0
    4.9548   -0.7962   -3.6650 H   0  0  0  0  0
    5.7113   -3.3259   -2.7533 H   0  0  0  0  0
    5.3574   -5.9386   -1.7733 H   0  0  0  0  0
    3.9575   -7.2414   -0.1994 H   0  0  0  0  0
    1.7223   -3.6900    0.8199 H   0  0  0  0  0
    1.1324    3.9789   -1.1824 H   0  0  0  0  0
    2.5666    4.9904   -1.0085 H   0  0  0  0  0
    2.7997    4.3813    1.3701 H   0  0  0  0  0
    1.3786    3.3636    1.2839 H   0  0  0  0  0
   -0.3832    5.3838   -0.5095 H   0  0  0  0  0
   -0.9884    6.3922    0.7760 H   0  0  0  0  0
   -2.3323    4.3616    0.5969 H   0  0  0  0  0
   -0.9188    3.3363    0.7966 H   0  0  0  0  0
   -2.1135    5.2587    2.8521 H   0  0  0  0  0
   -2.1114    3.5000    2.9335 H   0  0  0  0  0
   -0.3707    4.5630    4.3944 H   0  0  0  0  0
    0.3041    3.4369    3.2322 H   0  0  0  0  0
    0.2826    6.4874    3.0789 H   0  0  0  0  0
    1.6799    5.4546    3.3155 H   0  0  0  0  0
    2.9590    7.9814    1.2182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 51  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
AMG-076 free base

>  <PubChem CID>
10004545

>  <Formula>
C26H33F3N2O2

>  <Molecular Weight>
462.557000

>  <IUPAC Name>
1-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]cyclohexane-1-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C2CN(CCC2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CCC5(CCCCC5)C(=O)O

>  <Isomeric SMILES>
C[C@@H]1[C@H]2CN(CC[C@@H]2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CCC5(CCCCC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H33F3N2O2/c1-16-20-15-31(12-10-25(24(32)33)8-3-2-4-9-25)11-7-17(20)13-22-23(16)19-14-18(26(27,28)29)5-6-21(19)30-22/h5-6,14,16-17,20,30H,2-4,7-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1

>  <InChI Key>
WAOZNBXSEVIAGX-MBOZVWFJSA-N

