
 SQ-29548

 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.6360   -1.2975   -0.9351 C   0  0  0  0  0
   -2.0501    0.1284   -0.5886 C   0  0  0  0  0
   -1.2867    0.3774    0.7109 C   0  0  0  0  0
    0.2219    0.5321    0.4417 C   0  0  0  0  0
    0.6284   -0.9388    0.1154 C   0  0  0  0  0
   -0.7271   -1.6624    0.2379 C   0  0  0  0  0
   -1.3429   -0.9290    1.3237 O   0  0  0  0  0
    1.6897   -1.5730    1.0301 C   0  0  0  0  0
    2.0345   -2.9691    0.5854 C   0  0  0  0  0
    1.9687   -4.0500    1.3789 C   0  0  0  0  0
    2.3025   -5.4397    0.9159 C   0  0  0  0  0
    3.7186   -5.8701    1.3032 C   0  0  0  0  0
    4.7931   -5.0377    0.6051 C   0  0  0  0  0
    6.1710   -5.5593    0.8856 C   0  0  0  0  0
    6.9666   -5.9678    0.0563 O   0  0  0  0  0
    6.5050   -5.4947    2.1870 O   0  0  0  0  0
    0.9656    1.1830    1.6177 C   0  0  0  0  0
    0.5565    2.5807    1.8003 N   0  0  0  0  0
    1.3000    3.2233    2.8048 N   0  0  0  0  0
    0.9840    3.2642    4.1559 C   0  0  0  0  0
    1.6498    3.9808    4.8966 O   0  0  0  0  0
   -0.0704    2.4602    4.5124 N   0  0  0  0  0
   -0.6002    2.2338    5.7961 C   0  0  0  0  0
   -0.1258    2.8493    6.9552 C   0  0  0  0  0
   -0.6892    2.5465    8.1992 C   0  0  0  0  0
   -1.7361    1.6325    8.2925 C   0  0  0  0  0
   -2.2237    1.0213    7.1408 C   0  0  0  0  0
   -1.6577    1.3199    5.8985 C   0  0  0  0  0
   -1.1370   -1.3775   -1.9042 H   0  0  0  0  0
   -2.5228   -1.9438   -0.9515 H   0  0  0  0  0
   -3.1306    0.1600   -0.4090 H   0  0  0  0  0
   -1.8099    0.8514   -1.3736 H   0  0  0  0  0
   -1.7471    1.1362    1.3453 H   0  0  0  0  0
    0.3820    1.1596   -0.4457 H   0  0  0  0  0
    0.9950   -0.9946   -0.9184 H   0  0  0  0  0
   -0.6862   -2.7341    0.4402 H   0  0  0  0  0
    1.3496   -1.5796    2.0723 H   0  0  0  0  0
    2.6130   -0.9838    0.9905 H   0  0  0  0  0
    2.3700   -3.0822   -0.4441 H   0  0  0  0  0
    1.6520   -3.9460    2.4156 H   0  0  0  0  0
    2.1724   -5.5254   -0.1704 H   0  0  0  0  0
    1.5794   -6.1324    1.3636 H   0  0  0  0  0
    3.8497   -6.9263    1.0358 H   0  0  0  0  0
    3.8426   -5.8104    2.3916 H   0  0  0  0  0
    4.7653   -3.9874    0.9134 H   0  0  0  0  0
    4.6398   -5.0622   -0.4804 H   0  0  0  0  0
    7.4277   -5.8229    2.2134 H   0  0  0  0  0
    2.0420    1.1689    1.4075 H   0  0  0  0  0
    0.7970    0.6146    2.5384 H   0  0  0  0  0
   -0.4429    2.7059    1.9595 H   0  0  0  0  0
    2.0559    3.8486    2.5346 H   0  0  0  0  0
   -0.4491    1.9050    3.7645 H   0  0  0  0  0
    0.6901    3.5646    6.9281 H   0  0  0  0  0
   -0.3023    3.0255    9.0951 H   0  0  0  0  0
   -2.1681    1.3970    9.2614 H   0  0  0  0  0
   -3.0412    0.3082    7.2082 H   0  0  0  0  0
   -2.0535    0.8242    5.0157 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
SQ-29548

>  <PubChem CID>
6437074

>  <Formula>
C21H29N3O4

>  <Molecular Weight>
387.480000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(phenylcarbamoyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3

>  <Isomeric SMILES>
C1C[C@H]2[C@H]([C@H]([C@@H]1O2)C/C=C\CCCC(=O)O)CNNC(=O)NC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1

>  <InChI Key>
RJNDVCNWVBWHLY-OQMICVBCSA-N

