
 CHEMBL2012501

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.3381   -0.2908   -2.3314 C   0  0  0  0  0
    1.8176   -0.6205   -0.9208 C   0  0  0  0  0
    3.1493    0.0760   -0.5179 C   0  0  0  0  0
    4.3196   -0.3464   -1.4736 C   0  0  0  0  0
    4.9155   -1.7403   -1.1341 C   0  0  0  0  0
    5.2613   -1.8713    0.3407 C   0  0  0  0  0
    4.0259   -1.5874    1.1775 C   0  0  0  0  0
    3.5330   -0.1510    0.9987 C   0  0  0  0  0
    2.4093    0.1504    1.9659 C   0  0  0  0  0
    2.4596    1.1274    2.8881 C   0  0  0  0  0
    1.4124    1.3865    3.8890 C   0  0  0  0  0
    0.2926    0.6310    3.8430 N   0  0  0  0  0
   -0.6670    0.8809    4.7726 C   0  0  0  0  0
   -0.5752    1.8380    5.7824 C   0  0  0  0  0
    0.6042    2.5919    5.7998 C   0  0  0  0  0
    1.6020    2.3734    4.8484 C   0  0  0  0  0
   -1.6635    2.0928    6.7468 C   0  0  0  0  0
   -2.1635    3.4085    6.8614 C   0  0  0  0  0
   -3.1888    3.7327    7.7511 C   0  0  0  0  0
   -3.7506    2.7425    8.5442 C   0  0  0  0  0
   -3.2800    1.4343    8.4530 C   0  0  0  0  0
   -2.2302    1.0956    7.5759 C   0  0  0  0  0
   -1.7760   -0.3409    7.5535 C   0  0  0  0  0
    4.4133   -2.1567    2.5317 C   0  0  0  0  0
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    5.5975   -3.2531    0.8820 C   0  0  0  0  0
    6.2612   -4.1037    0.3096 O   0  0  0  0  0
    5.2947   -1.3218    3.4489 C   0  0  0  0  0
    6.3434   -0.9932    0.6482 O   0  0  0  0  0
    5.3917    0.7523   -1.5360 C   0  0  0  0  0
    1.3574    0.7876   -2.5157 H   0  0  0  0  0
    0.3081   -0.6386   -2.4645 H   0  0  0  0  0
    1.9428   -0.7892   -3.0939 H   0  0  0  0  0
    1.8974   -1.7082   -0.8271 H   0  0  0  0  0
    1.0202   -0.3009   -0.2418 H   0  0  0  0  0
    2.9778    1.1550   -0.6460 H   0  0  0  0  0
    3.9475   -0.4179   -2.5007 H   0  0  0  0  0
    5.8078   -1.9133   -1.7484 H   0  0  0  0  0
    4.1943   -2.5177   -1.4174 H   0  0  0  0  0
    3.2248   -2.2569    0.8225 H   0  0  0  0  0
    4.3611    0.5333    1.2260 H   0  0  0  0  0
    1.5341   -0.4981    1.9365 H   0  0  0  0  0
    3.3338    1.7702    2.9417 H   0  0  0  0  0
   -1.5568    0.2664    4.6640 H   0  0  0  0  0
    0.7541    3.3606    6.5550 H   0  0  0  0  0
    2.5075    2.9702    4.8706 H   0  0  0  0  0
   -1.7541    4.2022    6.2381 H   0  0  0  0  0
   -3.5485    4.7557    7.8164 H   0  0  0  0  0
   -4.5539    2.9864    9.2344 H   0  0  0  0  0
   -3.7353    0.6716    9.0829 H   0  0  0  0  0
   -0.6861   -0.4118    7.4895 H   0  0  0  0  0
   -2.2323   -0.8676    6.7097 H   0  0  0  0  0
   -2.0695   -0.8615    8.4720 H   0  0  0  0  0
    3.5120   -2.4512    3.0810 H   0  0  0  0  0
    6.3089   -1.1955    3.0613 H   0  0  0  0  0
    5.4132   -1.8394    4.4080 H   0  0  0  0  0
    4.8667   -0.3383    3.6511 H   0  0  0  0  0
    7.1307   -1.3408    0.1869 H   0  0  0  0  0
    5.7584    1.0489   -0.5508 H   0  0  0  0  0
    4.9791    1.6514   -2.0077 H   0  0  0  0  0
    6.2471    0.4299   -2.1390 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 23 53  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2012501

>  <PubChem CID>
59110479

>  <Formula>
C26H31NO3

>  <Molecular Weight>
405.538000

>  <IUPAC Name>
(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-[5-(2-methylphenyl)pyridin-2-yl]ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1C(CC2(C(C1C=CC3=NC=C(C=C3)C4=CC=CC=C4C)C(OC2=O)C)O)C

>  <Isomeric SMILES>
CC[C@@H]1[C@H](C[C@@]2([C@H]([C@H]1/C=C/C3=NC=C(C=C3)C4=CC=CC=C4C)[C@H](OC2=O)C)O)C

>  <InChI Std. ID>
InChI=1S/C26H31NO3/c1-5-21-17(3)14-26(29)24(18(4)30-25(26)28)23(21)13-12-20-11-10-19(15-27-20)22-9-7-6-8-16(22)2/h6-13,15,17-18,21,23-24,29H,5,14H2,1-4H3/b13-12+/t17-,18+,21+,23-,24-,26-/m0/s1

>  <InChI Key>
ANMPHNUOGAIMAF-HVFJJDCMSA-N

