60193387
  -OEChem-04232414152D

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    7.2494    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5246   -2.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5783   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -3.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0000    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2533    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0409   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5339   -2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
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  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  1  0  0  0
  8 12  1  0  0  0  0
  8 32  1  1  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  1  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
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 22 48  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAqCCAAhIgAIiIBObIgONiLE8Z+FcChk1hHY6Aew0PIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>a</I><I>S</I>,4<I>R</I>,9<I>b</I><I>S</I>)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3<I>a</I>,4,5,9<I>b</I>-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone

> <PUBCHEM_IUPAC_NAME>
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aS,4R,9bS)-8-[2-(4-methoxyphenyl)ethynyl]-4-methylol-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxy-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O4/c1-29-15-23(28)26-12-11-19-22(14-27)25-21-10-7-17(13-20(21)24(19)26)4-3-16-5-8-18(30-2)9-6-16/h5-10,13,19,22,24-25,27H,11-12,14-15H2,1-2H3/t19-,22-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HJRIXCLDEVXLQO-APTRMMRNSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
406.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(=O)N1CCC2C1C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)OC)NC2CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)OC)N[C@H]2CO

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  5
12  13  8
12  16  8
13  17  8
16  18  8
17  20  8
18  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  31  5
8  32  5

$$$$