60192133
  -OEChem-04252404272D

 56 60  0     1  0  0  0  0  0999 V2000
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    6.9180   -5.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -3.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1859   -2.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2397   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -3.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9505   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    4.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -3.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -5.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -0.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -6.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    2.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    5.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    6.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    6.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 49  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  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  9  1  0  0  0  0
  6 31  1  1  0  0  0
  7 15  1  0  0  0  0
  7 32  1  1  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  1  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 51  1  0  0  0  0
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 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIEObIgONjLE8ZuEcChk1hHY6Aew0PIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <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]-cyclopropyl-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]-cyclopropylmethanone

> <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]-cyclopropylmethanone

> <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]-cyclopropylmethanone

> <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]-cyclopropyl-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]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O3/c1-30-19-9-4-16(5-10-19)2-3-17-6-11-22-21(14-17)24-20(23(15-28)26-22)12-13-27(24)25(29)18-7-8-18/h4-6,9-11,14,18,20,23-24,26,28H,7-8,12-13,15H2,1H3/t20-,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OEEVFYQZCAORFC-OYDLWJJNSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
402.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CC5)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)C5CC5)CO

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.19434270

> <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>
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  31  5
7  32  5
9  17  5

$$$$