60193551
  -OEChem-05112403512D

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    7.3441    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512   -3.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3634    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2082    6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3571    0.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8961    6.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
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  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 32  1  1  0  0  0
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  7 33  1  1  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  1  1  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
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 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABgAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIEObIgONjLE8ZuEcChk1hHY6Ae40PIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(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]-cyclobutylmethanone

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O3/c1-31-20-10-7-17(8-11-20)5-6-18-9-12-23-22(15-18)25-21(24(16-29)27-23)13-14-28(25)26(30)19-3-2-4-19/h7-12,15,19,21,24-25,27,29H,2-4,13-14,16H2,1H3/t21-,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRBBGOIDWGNITJ-TUSQITKMSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
416.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCC5)CO

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  16  8
12  19  8
16  20  8
19  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  32  5
7  33  5
9  18  5

$$$$