
 CHEMBL3728150

 77 80  0  0  0  0  0  0  0  0999 V2000
    6.4197    2.7374   -2.6988 C   0  0  0  0  0
    6.8862    1.8020   -1.6235 C   0  0  0  0  0
    7.8494    0.8272   -1.8993 C   0  0  0  0  0
    8.2977   -0.0292   -0.8918 C   0  0  0  0  0
    7.8200    0.0935    0.4195 C   0  0  0  0  0
    6.8631    1.0779    0.6960 C   0  0  0  0  0
    6.4006    1.9241   -0.3169 C   0  0  0  0  0
    8.3175   -0.8280    1.5113 C   0  0  0  0  0
    9.7423   -0.5174    1.9929 C   0  0  0  0  0
   10.7696   -0.7448    0.9904 N   0  0  0  0  0
   11.1506   -2.0116    0.6046 C   0  0  0  0  0
   10.6543   -3.0287    1.0812 O   0  0  0  0  0
   12.1132   -2.0410   -0.5683 C   0  0  0  0  0
   13.3958   -1.1831   -0.3338 C   0  0  0  0  0
   14.0388   -1.0568   -1.7101 C   0  0  0  0  0
   14.5429   -2.2671   -2.0199 C   0  0  0  0  0
   14.2433   -3.2064   -0.8517 C   0  0  0  0  0
   12.7117   -3.4836   -0.8113 C   0  0  0  0  0
   12.1532   -4.1554   -2.0480 C   0  0  0  0  0
   12.8423   -4.5657   -2.9742 O   0  0  0  0  0
   10.7817   -4.3176   -2.0015 N   0  0  0  0  0
   10.0999   -5.0565   -3.0464 C   0  0  0  0  0
    8.6114   -5.2345   -2.7601 C   0  0  0  0  0
    8.3740   -6.1933   -1.5891 C   0  0  0  0  0
    6.8823   -6.3370   -1.2710 C   0  0  0  0  0
    6.6446   -7.2511   -0.1510 N   0  0  0  0  0
    7.2113   -6.7930    1.1195 C   0  0  0  0  0
    6.5108   -7.6885    2.1213 C   0  0  0  0  0
    5.0958   -7.7897    1.5797 C   0  0  0  0  0
    5.2127   -7.4620    0.0939 C   0  0  0  0  0
   14.3066   -2.2146    0.2898 C   0  0  0  0  0
   15.5518   -1.8890    1.0682 C   0  0  0  0  0
   14.3761   -2.5565    1.7525 C   0  0  0  0  0
    0.1391    0.4749   -1.0058 C   0  0  0  0  0
   -1.0750    0.4852   -0.9173 O   0  0  0  0  0
    0.8592    1.3918   -1.6791 O   0  0  0  0  0
    6.5976    2.3154   -3.6939 H   0  0  0  0  0
    6.9525    3.6903   -2.6238 H   0  0  0  0  0
    5.3436    2.9197   -2.6108 H   0  0  0  0  0
    8.2541    0.7213   -2.9036 H   0  0  0  0  0
    9.0225   -0.7983   -1.1444 H   0  0  0  0  0
    6.4646    1.1937    1.7015 H   0  0  0  0  0
    5.6592    2.6833   -0.0776 H   0  0  0  0  0
    8.2415   -1.8631    1.1573 H   0  0  0  0  0
    7.6431   -0.7567    2.3745 H   0  0  0  0  0
    9.9759   -1.1494    2.8576 H   0  0  0  0  0
    9.8274    0.5291    2.3060 H   0  0  0  0  0
   11.0269    0.0458    0.4122 H   0  0  0  0  0
   11.5499   -1.6840   -1.4416 H   0  0  0  0  0
   13.2991   -0.2451    0.2140 H   0  0  0  0  0
   14.0480   -0.1753   -2.3318 H   0  0  0  0  0
   15.0298   -2.5589   -2.9386 H   0  0  0  0  0
   14.8989   -4.0756   -0.7754 H   0  0  0  0  0
   12.5091   -4.1541    0.0349 H   0  0  0  0  0
   10.3364   -4.2197   -1.0937 H   0  0  0  0  0
   10.5930   -6.0274   -3.1698 H   0  0  0  0  0
   10.2354   -4.4981   -3.9797 H   0  0  0  0  0
    8.1228   -5.6348   -3.6565 H   0  0  0  0  0
    8.1539   -4.2613   -2.5456 H   0  0  0  0  0
    8.9076   -5.8200   -0.7093 H   0  0  0  0  0
    8.7967   -7.1770   -1.8300 H   0  0  0  0  0
    6.3765   -6.7290   -2.1628 H   0  0  0  0  0
    6.4517   -5.3486   -1.0642 H   0  0  0  0  0
    6.9735   -5.7399    1.3158 H   0  0  0  0  0
    8.2956   -6.9309    1.1702 H   0  0  0  0  0
    6.9766   -8.6818    2.1365 H   0  0  0  0  0
    6.5406   -7.2840    3.1373 H   0  0  0  0  0
    4.6736   -8.7840    1.7551 H   0  0  0  0  0
    4.4507   -7.0542    2.0746 H   0  0  0  0  0
    4.8357   -8.2840   -0.5233 H   0  0  0  0  0
    4.6149   -6.5688   -0.1267 H   0  0  0  0  0
   15.7537   -0.8503    1.3020 H   0  0  0  0  0
   16.4392   -2.4848    0.8864 H   0  0  0  0  0
   14.4832   -3.5979    2.0348 H   0  0  0  0  0
   13.7977   -1.9639    2.4520 H   0  0  0  0  0
    0.7926   -0.2824   -0.5457 H   0  0  0  0  0
    1.8166    1.2049   -1.6363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  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  1  0  0  0
 10 48  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 49  1  0  0  0
 14 31  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 74  1  0  0  0
 33 75  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 34 76  1  0  0  0
 36 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728150

>  <PubChem CID>
127024444

>  <Formula>
C29H41N3O4

>  <Molecular Weight>
495.664000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCNC(=O)C2C3C=CC(C2C(=O)NCCCCN4CCCC4)C35CC5.C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN4CCCC4)C35CC5.C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H39N3O2.CH2O2/c1-20-6-8-21(9-7-20)12-16-30-27(33)25-23-11-10-22(28(23)13-14-28)24(25)26(32)29-15-2-3-17-31-18-4-5-19-31;2-1-3/h6-11,22-25H,2-5,12-19H2,1H3,(H,29,32)(H,30,33);1H,(H,2,3)/t22-,23+,24-,25-;/m1./s1

>  <InChI Key>
CHFQNAZQSYMHPL-AVHAYRAPSA-N

