57397009
  -OEChem-05052407292D

 85 86  0     1  0  0  0  0  0999 V2000
    8.9644    4.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    6.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3606    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525    4.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   12.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3606    6.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4946    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4946    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7346    4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7346    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965    5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324    4.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    5.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    6.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    6.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893   11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    5.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    6.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   11.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   10.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9587    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9587    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2928    6.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7635    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4133    6.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558    7.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    7.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   11.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864   10.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   10.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   12.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   13.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2524   10.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0993   10.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6923   11.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4956    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9587    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5787    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
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 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 34  1  0  0  0  0
 30 39  2  0  0  0  0
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 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
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 32 64  1  0  0  0  0
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 37 75  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACxwAAAHgAQCAAADazhngYyjpNIFkCoA6XyXASCiCArYCAImAG/TNgOJjLEsTuPeCjm1hHYqYf6yLCOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-4-oxazolyl]ethoxy]-2-[(2E,4E)-1-oxohexa-2,4-dienyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methyl-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-2-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(<I>E</I>)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1<I>H</I>-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butylamine;(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-4-methylpent-1-enyl]oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34N2O5.C4H11N/c1-5-6-7-11-27(31)30-18-22-16-23(13-12-21(22)17-25(30)28(32)33)34-15-14-24-20(4)35-26(29-24)10-8-9-19(2)3;1-4(2,3)5/h5-8,10-13,16,19,25H,9,14-15,17-18H2,1-4H3,(H,32,33);5H2,1-3H3/b6-5+,10-8+,11-7+;/t25-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWOZNKRLUBGDAD-XHKITAOQSA-N

> <PUBCHEM_EXACT_MASS>
551.33592154

> <PUBCHEM_MOLECULAR_FORMULA>
C32H45N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
551.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)C=CCC(C)C)C.CC(C)(C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=O)N1CC2=C(C[C@H]1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)/C=C/CC(C)C)C.CC(C)(C)N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
551.33592154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  15  8
13  14  8
14  18  8
15  19  8
18  19  8
24  26  8
5  26  8
5  29  8
7  24  8
7  29  8
9  16  5

$$$$