23579705
  -OEChem-06282408372D

 48 52  0     1  0  0  0  0  0999 V2000
    2.7683    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -0.9511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -2.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0503   -0.9511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8739   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7761    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8739    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346   -2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    0.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -2.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -2.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872    2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   -0.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -2.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6388   -2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23579705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAEjxAAAAHgAQCAAADnzhmAYwBoNABgCAAiBCAACCCAAgIAAIiIAOiIgPJiKGsRuHeCOl0BGbuAfw8P8PoAABAAAYQADQgAaQADSgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-allyl-7-amino-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
7-amino-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-amino-3-prop-2-enyl-1,2,4,5,6,7,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4<I>a</I>,9-diol

> <PUBCHEM_IUPAC_NAME>
7-amino-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-azanyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-allyl-7-amino-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h2-4,12,14,17,22-23H,1,5-10,20H2

> <PUBCHEM_IUPAC_INCHIKEY>
UBCLWVBUOUMVQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
328.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)N

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
11  17  8
11  18  8
17  20  8
18  21  8
20  22  8
21  22  8
13  5  3
6  10  3
7  9  3
9  14  3

$$$$
