
 CHEMBL1801095

 89 93  0  0  0  0  0  0  0  0999 V2000
    1.0248   -0.6853   -0.2309 C   0  0  0  0  0
    2.5156   -0.4948   -0.2802 C   0  0  0  0  0
    3.3986   -1.5847   -0.1754 C   0  0  0  0  0
    4.7801   -1.3897   -0.2051 C   0  0  0  0  0
    5.2826   -0.0999   -0.3520 C   0  0  0  0  0
    4.4214    0.9951   -0.4719 C   0  0  0  0  0
    3.0433    0.8035   -0.4161 C   0  0  0  0  0
    5.1842    2.3007   -0.5463 C   0  0  0  0  0
    6.6314    1.7835   -0.8045 C   0  0  0  0  0
    6.7376    0.3089   -0.3230 C   0  0  0  0  0
    7.2828    0.1951    1.1225 C   0  0  0  0  0
    8.8082    0.3223    1.2182 C   0  0  0  0  0
    9.4707   -0.5277    0.2316 N   0  0  0  0  0
    9.0775   -0.2170   -1.1418 C   0  0  0  0  0
    7.5929   -0.5237   -1.3072 C   0  0  0  0  0
   10.1978   -1.6884    0.4491 C   0  0  0  0  0
   10.5527   -2.3858   -0.5119 O   0  0  0  0  0
   10.5613   -2.2019    1.8412 C   0  0  0  0  0
   11.3453   -1.2506    2.7250 C   0  0  0  0  0
   10.5635   -1.0374    3.9460 N   0  0  0  0  0
    9.5247   -2.0696    4.0414 C   0  0  0  0  0
    9.3697   -2.7057    2.6506 C   0  0  0  0  0
    9.2735   -4.2248    2.5878 C   0  0  0  0  0
    9.9808   -5.0842    3.4433 C   0  0  0  0  0
    9.8951   -6.4682    3.3299 C   0  0  0  0  0
    9.1224   -7.0143    2.3190 C   0  0  0  0  0
    8.4393   -6.1996    1.4250 C   0  0  0  0  0
    8.5125   -4.8107    1.5585 C   0  0  0  0  0
    9.0497   -8.3453    2.1896 F   0  0  0  0  0
   10.8026   -4.5935    4.3797 F   0  0  0  0  0
   11.3361   -0.7599    5.1800 C   0  0  0  0  0
   10.3718   -0.2601    6.2774 C   0  0  0  0  0
   12.1011   -1.9875    5.7246 C   0  0  0  0  0
   12.3597    0.3707    4.9258 C   0  0  0  0  0
    4.7208    3.3802   -1.5863 C   0  0  0  0  0
    5.8283    4.4206   -1.8882 C   0  0  0  0  0
    4.4055    2.7209   -2.9628 C   0  0  0  0  0
    3.4268    4.1170   -1.1249 C   0  0  0  0  0
    2.3545    3.8770   -1.7025 O   0  0  0  0  0
    3.4300    5.0357   -0.0804 N   0  0  0  0  0
    2.1968    5.7924    0.1045 C   0  0  0  0  0
    4.5658    5.4953    0.7006 C   0  0  0  0  0
    2.8225   -3.2025    0.0234 Cl  0  0  0  0  0
    0.4933    0.2629   -0.3625 H   0  0  0  0  0
    0.7272   -1.0995    0.7379 H   0  0  0  0  0
    0.6987   -1.3564   -1.0320 H   0  0  0  0  0
    5.4506   -2.2365   -0.0937 H   0  0  0  0  0
    2.3654    1.6511   -0.4758 H   0  0  0  0  0
    5.1516    2.7110    0.4685 H   0  0  0  0  0
    6.8567    1.8277   -1.8766 H   0  0  0  0  0
    7.3672    2.4330   -0.3162 H   0  0  0  0  0
    6.8144    0.9421    1.7762 H   0  0  0  0  0
    6.9994   -0.7815    1.5342 H   0  0  0  0  0
    9.1149    1.3555    1.0180 H   0  0  0  0  0
    9.1221    0.0912    2.2297 H   0  0  0  0  0
    9.6574   -0.7897   -1.8720 H   0  0  0  0  0
    9.2904    0.8421   -1.3290 H   0  0  0  0  0
    7.2866   -0.3412   -2.3448 H   0  0  0  0  0
    7.4415   -1.5962   -1.1288 H   0  0  0  0  0
   11.2435   -3.0450    1.6458 H   0  0  0  0  0
   11.5542   -0.2964    2.2295 H   0  0  0  0  0
   12.3137   -1.7153    2.9422 H   0  0  0  0  0
    9.7052   -2.8001    4.8284 H   0  0  0  0  0
    8.5795   -1.5824    4.3137 H   0  0  0  0  0
    8.4350   -2.3208    2.2283 H   0  0  0  0  0
   10.4429   -7.1088    4.0106 H   0  0  0  0  0
    7.8643   -6.6497    0.6210 H   0  0  0  0  0
    7.9913   -4.1874    0.8331 H   0  0  0  0  0
    9.8161    0.6244    5.9447 H   0  0  0  0  0
   10.9208    0.0181    7.1848 H   0  0  0  0  0
    9.6439   -1.0261    6.5668 H   0  0  0  0  0
   12.7516   -2.4392    4.9688 H   0  0  0  0  0
   11.4270   -2.7662    6.0946 H   0  0  0  0  0
   12.7408   -1.7034    6.5688 H   0  0  0  0  0
   13.1503    0.0632    4.2325 H   0  0  0  0  0
   12.8555    0.6684    5.8579 H   0  0  0  0  0
   11.8744    1.2628    4.5134 H   0  0  0  0  0
    6.4098    4.6891   -1.0034 H   0  0  0  0  0
    5.4051    5.3428   -2.3030 H   0  0  0  0  0
    6.5521    4.0422   -2.6196 H   0  0  0  0  0
    3.5750    2.0102   -2.9094 H   0  0  0  0  0
    5.2692    2.1881   -3.3729 H   0  0  0  0  0
    4.1158    3.4831   -3.6974 H   0  0  0  0  0
    1.4201    5.1172    0.4759 H   0  0  0  0  0
    1.8764    6.2150   -0.8538 H   0  0  0  0  0
    2.3377    6.6101    0.8176 H   0  0  0  0  0
    5.3355    4.7350    0.7996 H   0  0  0  0  0
    4.2323    5.7584    1.7091 H   0  0  0  0  0
    4.9846    6.3823    0.2161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4 47  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 75  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 78  1  0  0  0
 36 79  1  0  0  0
 36 80  1  0  0  0
 37 81  1  0  0  0
 37 82  1  0  0  0
 37 83  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 41 84  1  0  0  0
 41 85  1  0  0  0
 41 86  1  0  0  0
 42 87  1  0  0  0
 42 88  1  0  0  0
 42 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1801095

>  <PubChem CID>
56673302

>  <Formula>
C35H46ClF2N3O2

>  <Molecular Weight>
614.219000

>  <IUPAC Name>
2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N,2-trimethylpropanamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C2C(=C1)C(CC23CCN(CC3)C(=O)C4CN(CC4C5=C(C=C(C=C5)F)F)C(C)(C)C)C(C)(C)C(=O)N(C)C)Cl

>  <Isomeric SMILES>
CC1=C(C=C2C(=C1)[C@H](CC23CCN(CC3)C(=O)[C@@H]4CN(C[C@H]4C5=C(C=C(C=C5)F)F)C(C)(C)C)C(C)(C)C(=O)N(C)C)Cl

>  <InChI Std. ID>
InChI=1S/C35H46ClF2N3O2/c1-21-15-24-27(17-29(21)36)35(18-28(24)34(5,6)32(43)39(7)8)11-13-40(14-12-35)31(42)26-20-41(33(2,3)4)19-25(26)23-10-9-22(37)16-30(23)38/h9-10,15-17,25-26,28H,11-14,18-20H2,1-8H3/t25-,26+,28-/m0/s1

>  <InChI Key>
ACNLYDWIFLWOSO-REUBFRLUSA-N

