
 CHEMBL62977

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.9519   -1.3033   -0.0260 C   0  0  0  0  0
   -0.1599   -0.6165   -0.8405 C   0  0  0  0  0
   -1.5702   -0.9603   -0.3701 C   0  0  0  0  0
   -1.8229    0.0649    0.6926 C   0  0  0  0  0
   -2.4114   -0.1275    1.8837 C   0  0  0  0  0
   -3.0292   -1.4119    2.3571 C   0  0  0  0  0
   -2.0631   -2.1958    3.2435 C   0  0  0  0  0
   -2.6776   -3.5139    3.6958 C   0  0  0  0  0
   -1.6988   -4.2925    4.5228 C   0  0  0  0  0
   -0.8743   -5.0883    4.1057 O   0  0  0  0  0
   -1.7764   -4.0023    5.8347 O   0  0  0  0  0
   -1.1689    1.3486    0.2687 C   0  0  0  0  0
    0.0121    0.9086   -0.6134 C   0  0  0  0  0
    1.3733    1.0660    0.0822 C   0  0  0  0  0
    1.5209   -0.2219    0.8867 C   0  0  0  0  0
    2.8522   -0.4812    1.2957 O   0  0  0  0  0
    2.5202    1.2451   -0.8900 C   0  0  0  0  0
    2.4948    0.7414   -2.0811 N   0  0  0  0  0
    3.6999    1.0564   -2.7312 O   0  0  0  0  0
    3.5755    0.7641   -4.1264 C   0  0  0  0  0
    3.0400    1.9656   -4.8638 C   0  0  0  0  0
    1.6560    2.1520   -5.0025 C   0  0  0  0  0
    1.1345    3.2786   -5.6596 C   0  0  0  0  0
   -0.2498    3.4686   -5.8013 C   0  0  0  0  0
   -0.7523    4.5951   -6.4546 C   0  0  0  0  0
    0.1220    5.5456   -6.9735 C   0  0  0  0  0
    1.5006    5.3720   -6.8398 C   0  0  0  0  0
    2.0219    4.2442   -6.1852 C   0  0  0  0  0
    3.4050    4.0581   -6.0361 C   0  0  0  0  0
    3.9089    2.9335   -5.3780 C   0  0  0  0  0
    1.7261   -1.6839   -0.7037 H   0  0  0  0  0
    0.6017   -2.1677    0.5482 H   0  0  0  0  0
   -0.0455   -0.8829   -1.8978 H   0  0  0  0  0
   -2.2861   -0.8123   -1.1873 H   0  0  0  0  0
   -1.6486   -1.9953   -0.0279 H   0  0  0  0  0
   -2.4651    0.7053    2.5834 H   0  0  0  0  0
   -3.3486   -2.0278    1.5085 H   0  0  0  0  0
   -3.9415   -1.1723    2.9168 H   0  0  0  0  0
   -1.7854   -1.5960    4.1200 H   0  0  0  0  0
   -1.1311   -2.3955    2.6988 H   0  0  0  0  0
   -2.9607   -4.1339    2.8371 H   0  0  0  0  0
   -3.5920   -3.3496    4.2779 H   0  0  0  0  0
   -1.0750   -4.5527    6.2425 H   0  0  0  0  0
   -0.8622    1.9718    1.1146 H   0  0  0  0  0
   -1.8794    1.9254   -0.3357 H   0  0  0  0  0
   -0.0241    1.4601   -1.5606 H   0  0  0  0  0
    1.4041    1.9440    0.7377 H   0  0  0  0  0
    0.9139   -0.1551    1.7971 H   0  0  0  0  0
    3.3229   -0.9115    0.5596 H   0  0  0  0  0
    3.4062    1.7869   -0.5113 H   0  0  0  0  0
    2.9452   -0.1195   -4.2908 H   0  0  0  0  0
    4.5724    0.5079   -4.5023 H   0  0  0  0  0
    0.9795    1.4115   -4.5782 H   0  0  0  0  0
   -0.9478    2.7368   -5.4012 H   0  0  0  0  0
   -1.8258    4.7293   -6.5571 H   0  0  0  0  0
   -0.2676    6.4238   -7.4815 H   0  0  0  0  0
    2.1680    6.1266   -7.2496 H   0  0  0  0  0
    4.1034    4.7947   -6.4269 H   0  0  0  0  0
    4.9847    2.8224   -5.2641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62977

>  <PubChem CID>
44304430

>  <Formula>
C25H29NO4

>  <Molecular Weight>
407.510000

>  <IUPAC Name>
(5Z)-5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-naphthalen-2-ylmethoxyiminomethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC(=CCCCC(=O)O)CC2C(C1O)C=NOCC3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1[C@@H]2C/C(=C/CCCC(=O)O)/C[C@@H]2[C@H]([C@@H]1O)/C=N/OCC3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C25H29NO4/c27-24-14-21-11-17(5-1-4-8-25(28)29)13-22(21)23(24)15-26-30-16-18-9-10-19-6-2-3-7-20(19)12-18/h2-3,5-7,9-10,12,15,21-24,27H,1,4,8,11,13-14,16H2,(H,28,29)/b17-5-,26-15+/t21-,22-,23+,24+/m0/s1

>  <InChI Key>
BFCYVJPDWNFBQD-UUEDQVRQSA-N

