
 CHEMBL2326218

 60 62  0  0  0  0  0  0  0  0999 V2000
    7.4049    8.5627    9.2935 C   0  0  0  0  0
    7.2185    7.4562    8.4096 O   0  0  0  0  0
    7.4650    7.7456    7.1005 C   0  0  0  0  0
    7.8203    8.8370    6.6776 O   0  0  0  0  0
    7.2076    6.5183    6.2571 C   0  0  0  0  0
    7.5934    6.7538    4.7998 C   0  0  0  0  0
    7.2456    5.5558    3.9148 C   0  0  0  0  0
    7.6929    5.8208    2.5074 C   0  0  0  0  0
    8.5420    5.0444    1.8162 C   0  0  0  0  0
    9.0259    5.4048    0.4372 C   0  0  0  0  0
   10.5449    5.5779    0.2612 C   0  0  0  0  0
   11.2317    6.7565    0.9926 C   0  0  0  0  0
   12.6257    6.2530    1.3490 C   0  0  0  0  0
   12.3841    4.7863    1.6709 C   0  0  0  0  0
   11.3782    4.3083    0.6077 C   0  0  0  0  0
   12.0266    3.7018   -0.5992 C   0  0  0  0  0
   12.2069    2.3723   -0.9116 C   0  0  0  0  0
   12.8284    2.3730   -2.1388 N   0  0  0  0  0
   13.0352    3.6542   -2.5307 N   0  0  0  0  0
   12.5736    4.4652   -1.5907 N   0  0  0  0  0
   13.2170    1.2697   -2.9413 C   0  0  0  0  0
   13.7236    1.4982   -4.2323 C   0  0  0  0  0
   14.0924    0.4230   -5.0452 C   0  0  0  0  0
   13.9638   -0.8799   -4.5616 C   0  0  0  0  0
   13.4766   -1.1189   -3.2734 C   0  0  0  0  0
   13.0963   -0.0445   -2.4646 C   0  0  0  0  0
   14.4340   -2.2520   -5.5724 S   0  0  0  0  0
   14.7464   -1.7867   -6.9020 O   0  0  0  0  0
   15.3202   -3.1014   -4.8108 O   0  0  0  0  0
   12.9894   -3.0972   -5.7228 N   0  0  0  0  0
   13.5845    4.0355    1.7365 O   0  0  0  0  0
   10.5660    7.2031    2.1616 O   0  0  0  0  0
    7.3746    8.1850   10.3191 H   0  0  0  0  0
    6.5924    9.2838    9.1625 H   0  0  0  0  0
    8.3766    9.0411    9.1335 H   0  0  0  0  0
    6.1425    6.2734    6.3294 H   0  0  0  0  0
    7.7959    5.6873    6.6621 H   0  0  0  0  0
    8.6692    6.9659    4.7392 H   0  0  0  0  0
    7.0799    7.6482    4.4227 H   0  0  0  0  0
    6.1622    5.3896    3.9180 H   0  0  0  0  0
    7.7168    4.6482    4.3102 H   0  0  0  0  0
    7.3219    6.7399    2.0533 H   0  0  0  0  0
    8.9001    4.1185    2.2582 H   0  0  0  0  0
    8.5361    6.3252    0.0932 H   0  0  0  0  0
    8.6879    4.6130   -0.2442 H   0  0  0  0  0
   10.6719    5.7926   -0.8096 H   0  0  0  0  0
   11.3032    7.6267    0.3321 H   0  0  0  0  0
   13.3125    6.3535    0.5008 H   0  0  0  0  0
   13.0695    6.7753    2.2030 H   0  0  0  0  0
   11.9110    4.7115    2.6581 H   0  0  0  0  0
   10.7502    3.5265    1.0515 H   0  0  0  0  0
   11.9376    1.4723   -0.3830 H   0  0  0  0  0
   13.8271    2.5085   -4.6272 H   0  0  0  0  0
   14.4762    0.6132   -6.0458 H   0  0  0  0  0
   13.3948   -2.1360   -2.8963 H   0  0  0  0  0
   12.7261   -0.2667   -1.4678 H   0  0  0  0  0
   13.0971   -4.0327   -5.3289 H   0  0  0  0  0
   12.6960   -3.0980   -6.7006 H   0  0  0  0  0
   14.0980    4.2155    0.9269 H   0  0  0  0  0
   10.4137    6.4579    2.7644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326218

>  <PubChem CID>
71552664

>  <Formula>
C21H28N4O6S

>  <Molecular Weight>
464.537000

>  <IUPAC Name>
methyl (Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[1-(4-sulfamoylphenyl)triazol-4-yl]cyclopentyl]hept-5-enoate

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC(=O)CCCC=CCC1C(CC(C1C2=CN(N=N2)C3=CC=C(C=C3)S(=O)(=O)N)O)O

>  <Isomeric SMILES>
COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1C2=CN(N=N2)C3=CC=C(C=C3)S(=O)(=O)N)O)O

>  <InChI Std. ID>
InChI=1S/C21H28N4O6S/c1-31-20(28)7-5-3-2-4-6-16-18(26)12-19(27)21(16)17-13-25(24-23-17)14-8-10-15(11-9-14)32(22,29)30/h2,4,8-11,13,16,18-19,21,26-27H,3,5-7,12H2,1H3,(H2,22,29,30)/b4-2-/t16-,18-,19+,21-/m0/s1

>  <InChI Key>
PCJUHHKLQQXTMC-RZSHSNOLSA-N

