
 CHEMBL3731316

 69 73  0  0  0  0  0  0  0  0999 V2000
    8.1511    2.4063    4.7533 C   0  0  0  0  0
    9.6218    2.3648    5.1287 C   0  0  0  0  0
   10.3285    2.2845    3.7898 C   0  0  0  0  0
    9.4516    1.3966    3.0178 N   0  0  0  0  0
    8.0788    1.8050    3.3522 C   0  0  0  0  0
    9.7399    1.4656    1.5827 C   0  0  0  0  0
    8.9315    0.4720    0.7336 C   0  0  0  0  0
    9.2272   -1.0116    0.9944 C   0  0  0  0  0
   10.6574   -1.4511    0.6745 C   0  0  0  0  0
   11.0236   -1.2033   -0.7111 N   0  0  0  0  0
   11.1619   -2.2014   -1.6501 C   0  0  0  0  0
   10.8863   -3.3773   -1.4259 O   0  0  0  0  0
   11.5363   -1.7125   -3.0414 C   0  0  0  0  0
   12.7852   -0.7753   -3.0702 C   0  0  0  0  0
   12.7697   -0.1457   -4.4592 C   0  0  0  0  0
   13.1117   -1.1130   -5.3325 C   0  0  0  0  0
   13.3570   -2.3925   -4.5311 C   0  0  0  0  0
   11.9890   -2.9023   -3.9838 C   0  0  0  0  0
   10.9826   -3.2388   -5.0667 C   0  0  0  0  0
   11.2666   -3.3309   -6.2543 O   0  0  0  0  0
    9.7211   -3.5180   -4.5794 N   0  0  0  0  0
    8.6417   -3.9159   -5.4664 C   0  0  0  0  0
    8.7487   -5.3612   -5.9722 C   0  0  0  0  0
    8.5103   -6.3969   -4.8972 C   0  0  0  0  0
    7.3084   -7.1169   -4.8519 C   0  0  0  0  0
    7.0951   -8.0697   -3.8542 C   0  0  0  0  0
    8.0610   -8.3195   -2.8853 C   0  0  0  0  0
    9.2563   -7.6107   -2.9311 C   0  0  0  0  0
    9.4879   -6.6637   -3.9281 C   0  0  0  0  0
   10.2158   -7.8243   -2.0189 F   0  0  0  0  0
    7.7566   -9.6027   -1.5315 Br  0  0  0  0  0
    5.9331   -8.7406   -3.8528 F   0  0  0  0  0
   13.8929   -1.7860   -3.2536 C   0  0  0  0  0
   15.3494   -1.4929   -3.0110 C   0  0  0  0  0
   14.6216   -2.5106   -2.1566 C   0  0  0  0  0
    7.5410    1.8545    5.4752 H   0  0  0  0  0
    7.7954    3.4435    4.7337 H   0  0  0  0  0
    9.8291    1.4702    5.7280 H   0  0  0  0  0
    9.9244    3.2409    5.7105 H   0  0  0  0  0
   10.3951    3.2837    3.3405 H   0  0  0  0  0
   11.3379    1.8746    3.8930 H   0  0  0  0  0
    7.6876    2.5606    2.6595 H   0  0  0  0  0
    7.4043    0.9428    3.3325 H   0  0  0  0  0
   10.8082    1.2807    1.4197 H   0  0  0  0  0
    9.5476    2.4793    1.2066 H   0  0  0  0  0
    9.1131    0.6961   -0.3244 H   0  0  0  0  0
    7.8588    0.6434    0.8872 H   0  0  0  0  0
    8.5328   -1.6062    0.3873 H   0  0  0  0  0
    9.0082   -1.2509    2.0419 H   0  0  0  0  0
   10.7656   -2.5186    0.8960 H   0  0  0  0  0
   11.3804   -0.9162    1.2976 H   0  0  0  0  0
   11.1593   -0.2413   -0.9884 H   0  0  0  0  0
   10.6483   -1.1989   -3.4346 H   0  0  0  0  0
   12.9256   -0.0687   -2.2519 H   0  0  0  0  0
   12.4993    0.8713   -4.6955 H   0  0  0  0  0
   13.1659   -1.0370   -6.4083 H   0  0  0  0  0
   13.9931   -3.1311   -5.0217 H   0  0  0  0  0
   12.1696   -3.8240   -3.4144 H   0  0  0  0  0
    9.6076   -3.6673   -3.5805 H   0  0  0  0  0
    8.6520   -3.2369   -6.3271 H   0  0  0  0  0
    7.7033   -3.7578   -4.9239 H   0  0  0  0  0
    9.7259   -5.5480   -6.4335 H   0  0  0  0  0
    8.0083   -5.5003   -6.7708 H   0  0  0  0  0
    6.5274   -6.9542   -5.5906 H   0  0  0  0  0
   10.4417   -6.1417   -3.9354 H   0  0  0  0  0
   15.6138   -0.5428   -2.5614 H   0  0  0  0  0
   16.0721   -1.8579   -3.7325 H   0  0  0  0  0
   14.8697   -3.5560   -2.3017 H   0  0  0  0  0
   14.4127   -2.2423   -1.1272 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  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 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 33  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 65  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731316

>  <PubChem CID>
127024138

>  <Formula>
C27H34BrF2N3O2

>  <Molecular Weight>
550.489000

>  <IUPAC Name>
(1R,2R,3R,4S)-3-N-[2-(4-bromo-3,5-difluorophenyl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)CCCCNC(=O)C2C3C=CC(C2C(=O)NCCC4=CC(=C(C(=C4)F)Br)F)C35CC5

>  <Isomeric SMILES>
C1CCN(C1)CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NCCC4=CC(=C(C(=C4)F)Br)F)C35CC5

>  <InChI Std. ID>
InChI=1S/C27H34BrF2N3O2/c28-24-20(29)15-17(16-21(24)30)7-11-32-26(35)23-19-6-5-18(27(19)8-9-27)22(23)25(34)31-10-1-2-12-33-13-3-4-14-33/h5-6,15-16,18-19,22-23H,1-4,7-14H2,(H,31,34)(H,32,35)/t18-,19+,22-,23-/m1/s1

>  <InChI Key>
CEFRBRIUVPYLFT-IYRWYFENSA-N

