60193476
  -OEChem-04262402022D

 52 55  0     1  0  0  0  0  0999 V2000
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    5.9603    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8774   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    4.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8244    6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2447   -2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 30  1  1  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  1  0  0  0
  9 33  1  0  0  0  0
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 10 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIAObIgONiLE8ZuEcChk1hHY6Aew0PIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <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]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]ethanone

> <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]ethanone

> <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]ethanone

> <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]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]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O3/c1-15(27)25-12-11-19-22(14-26)24-21-10-7-17(13-20(21)23(19)25)4-3-16-5-8-18(28-2)9-6-16/h5-10,13,19,22-24,26H,11-12,14H2,1-2H3/t19-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SWKYTNKNHJUWOM-VJBMBRPKSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
376.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=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>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  29  5
7  30  5
9  13  5

$$$$