
 CHEMBL315519

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.2788   -1.1229    0.1623 C   0  0  0  0  0
   -1.5094    0.3681    0.3880 C   0  0  0  0  0
   -0.4252    1.0708   -0.4502 C   0  0  0  0  0
    0.8031    0.1563   -0.2015 C   0  0  0  0  0
    0.2321   -1.2813   -0.0624 C   0  0  0  0  0
    0.4649   -2.1386   -1.1683 O   0  0  0  0  0
    2.0529    0.3869   -1.0177 C   0  0  0  0  0
    2.2632    0.0709   -2.3072 C   0  0  0  0  0
    3.5228    0.2640   -3.1098 C   0  0  0  0  0
    4.7377    0.8175   -2.3560 C   0  0  0  0  0
    5.9586    0.9638   -3.2702 C   0  0  0  0  0
    7.1204    1.6001   -2.5426 C   0  0  0  0  0
    7.9816    0.8521   -1.7339 C   0  0  0  0  0
    9.0442    1.4555   -1.0600 C   0  0  0  0  0
    9.2647    2.8320   -1.1724 C   0  0  0  0  0
    8.4108    3.5847   -1.9894 C   0  0  0  0  0
    7.3440    2.9780   -2.6588 C   0  0  0  0  0
   10.3739    3.3805   -0.5035 N   0  0  0  0  0
   10.1509    4.4711    0.0537 N   0  0  0  0  0
    9.9596    5.4761    0.5599 N   0  0  0  0  0
    7.7663   -0.4930   -1.6118 O   0  0  0  0  0
    3.8422   -1.0095   -3.6624 O   0  0  0  0  0
   -0.8088    1.2271   -1.9342 C   0  0  0  0  0
   -2.0546    2.0441   -2.1398 C   0  0  0  0  0
   -2.0504    3.3564   -2.4208 C   0  0  0  0  0
   -3.3000    4.1690   -2.6006 C   0  0  0  0  0
   -3.5470    5.0639   -1.3861 C   0  0  0  0  0
   -4.8268    5.8730   -1.5463 C   0  0  0  0  0
   -5.0876    6.6923   -0.3167 C   0  0  0  0  0
   -5.7209    6.3401    0.6641 O   0  0  0  0  0
   -4.5065    7.9047   -0.3647 O   0  0  0  0  0
   -1.3628    0.6987    1.7692 O   0  0  0  0  0
   -1.6063   -1.7211    1.0193 H   0  0  0  0  0
   -1.8376   -1.4643   -0.7167 H   0  0  0  0  0
   -2.5269    0.6557    0.1133 H   0  0  0  0  0
   -0.2156    2.0667   -0.0359 H   0  0  0  0  0
    1.1247    0.4122    0.8225 H   0  0  0  0  0
    0.6891   -1.7649    0.8089 H   0  0  0  0  0
    0.0421   -1.7587   -1.9551 H   0  0  0  0  0
    2.8631    0.8507   -0.4559 H   0  0  0  0  0
    1.4619   -0.3835   -2.8834 H   0  0  0  0  0
    3.2881    0.9289   -3.9492 H   0  0  0  0  0
    4.9972    0.1466   -1.5265 H   0  0  0  0  0
    4.4897    1.7937   -1.9199 H   0  0  0  0  0
    5.6986    1.5748   -4.1442 H   0  0  0  0  0
    6.2677   -0.0095   -3.6711 H   0  0  0  0  0
    9.7150    0.8668   -0.4411 H   0  0  0  0  0
    8.5701    4.6515   -2.1243 H   0  0  0  0  0
    6.6928    3.5883   -3.2811 H   0  0  0  0  0
    8.4915   -0.8829   -1.0960 H   0  0  0  0  0
    3.9872   -1.6131   -2.9118 H   0  0  0  0  0
   -0.9602    0.2514   -2.4094 H   0  0  0  0  0
    0.0146    1.7091   -2.4743 H   0  0  0  0  0
   -3.0050    1.5221   -2.0447 H   0  0  0  0  0
   -1.1056    3.8889   -2.5112 H   0  0  0  0  0
   -4.1653    3.5147   -2.7607 H   0  0  0  0  0
   -3.1957    4.7800   -3.5050 H   0  0  0  0  0
   -2.6958    5.7421   -1.2379 H   0  0  0  0  0
   -3.6130    4.4497   -0.4774 H   0  0  0  0  0
   -5.6915    5.2187   -1.7035 H   0  0  0  0  0
   -4.7732    6.5360   -2.4172 H   0  0  0  0  0
   -4.7390    8.3126    0.4959 H   0  0  0  0  0
   -0.6513    0.1707    2.1664 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 19 20  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  RAD  1  20   2
M  CHG  2  19   1  20  -1
M  END

>  <Chemical Name>
CHEMBL315519

>  <PubChem CID>
44322588

>  <Formula>
C23H31N3O6

>  <Molecular Weight>
445.516000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(4-azido-2-hydroxyphenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(CCC2=C(C=C(C=C2)N=[N+]=[N-])O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=C(C=C(C=C2)N=[N+]=[N-])O)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H31N3O6/c24-26-25-16-9-7-15(20(28)13-16)8-10-17(27)11-12-19-18(21(29)14-22(19)30)5-3-1-2-4-6-23(31)32/h1,3,7,9,11-13,17-19,21-22,27-30H,2,4-6,8,10,14H2,(H,31,32)/b3-1-,12-11+/t17-,18+,19+,21-,22+/m0/s1

>  <InChI Key>
OIIBJRRMFXGDNC-SLVAOXGGSA-N

