9550040
  -OEChem-05052409502D

 47 48  0     1  0  0  0  0  0999 V2000
    3.3660    4.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    7.0469    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1340    8.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   10.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    6.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000    7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    8.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    8.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    9.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    6.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    6.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    6.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    7.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    8.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    9.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319    6.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    7.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    5.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    5.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    9.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    8.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 47  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 19  3  0  0  0  0
  6 20  3  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9550040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAAgQAAAAAAAAACBgAAAHgAQCAAADwjhmAYyBINABkCYBixSwACiCAAkIAAIiAEOCMgMthIEtQqGGSCkwBGIqYuY2fKPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,8aR)-6-amino-8-(3-furyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,8aR)-6-amino-8-(3-furanyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,8<I>a</I><I>R</I>)-6-amino-8-(furan-3-yl)-2-methyl-1,3,8,8<I>a</I>-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_NAME>
(8R,8aR)-6-amino-8-(furan-3-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,8aR)-6-azanyl-8-(furan-3-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,8aR)-6-amino-8-(3-furyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N5O.C2H6O/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11;1-2-3/h2-3,5,8,14-15H,4,7,21H2,1H3;3H,2H2,1H3/t14-,15+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGNZWUYSXZJMCK-LDXVYITESA-N

> <PUBCHEM_EXACT_MASS>
351.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCO.CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=COC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO.CN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=COC=C3

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
1  22  8
1  24  8
14  21  8
14  22  8
21  24  8
8  27  5
9  14  5

$$$$