60192107
  -OEChem-05072404062D

 52 55  0     1  0  0  0  0  0999 V2000
    5.9674   -5.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -3.2280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2354   -2.2280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2892   -3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -3.7280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7056   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -4.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454   -1.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -3.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -4.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -3.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -3.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -4.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -5.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -5.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740    3.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    3.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    4.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    5.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    6.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723    5.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  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
  6 29  1  6  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  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
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIAObIgONiLE8ZuEcChk1hHY6Aew0PIOCAADAAACAAAQAAYAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-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>R</I>,4<I>R</I>,9<I>b</I><I>R</I>)-4-(hydroxymethyl)-8-[2-(3-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-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3aR,4R,9bR)-8-[2-(3-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)25-11-10-19-22(14-26)24-21-9-8-17(13-20(21)23(19)25)7-6-16-4-3-5-18(12-16)28-2/h3-5,8-9,12-13,19,22-24,26H,10-11,14H2,1-2H3/t19-,22+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DCJXQVJTMPEIOK-WTIAFYNJSA-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(=CC=C4)OC)NC2CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC(=CC=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  6
7  30  6
9  13  5

$$$$