25029156
  -OEChem-04242408242D

 67 66  0     1  0  0  0  0  0999 V2000
    4.0010    5.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    9.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8900    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6221    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    3.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    3.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    2.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660    1.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    4.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    4.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    4.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660    9.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    8.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460    7.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250    8.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2760   10.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8775    9.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541   10.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 66  1  0  0  0  0
  2 25  2  0  0  0  0
  3 28  1  0  0  0  0
  3 67  1  0  0  0  0
  4 23  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  1  0  0  0  0
 27 61  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25029156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADwDhgAYCCABAAgCIAiDSCAAAAAAgAAAICIEAAAgIFAoAAQAAUAACkAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-2-methyl-propanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-2-methylpropanoic acid;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-2-methyl-propanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2-methyl-propionic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O.C4H9NO2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-3(2-5)4(6)7/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;3H,2,5H2,1H3,(H,6,7)/b9-6+,12-11+,16-8+,17-13+;

> <PUBCHEM_IUPAC_INCHIKEY>
BAXOKBCJDRORKO-FUTAMACOSA-N

> <PUBCHEM_EXACT_MASS>
389.29299411

> <PUBCHEM_MOLECULAR_FORMULA>
C24H39NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
389.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC(CN)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC(CN)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.29299411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
21  24  3

$$$$