60193174
  -OEChem-05072409482D

 55 58  0     1  0  0  0  0  0999 V2000
    6.2781   -5.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -3.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5460   -2.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5998   -3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -3.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0162   -2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    6.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -4.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -4.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -4.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -3.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150   -3.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -5.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -2.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -6.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    2.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    4.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    5.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708    6.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    6.6320    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 28  1  0  0  0  0
  3 29  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 37  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 30  1  1  0  0  0
  7 11  1  0  0  0  0
  7 31  1  1  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  1  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  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 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIEObIgONiLE8ZuEcChk1hHY6Aew0PIOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <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]propan-1-one

> <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]-1-propanone

> <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]propan-1-one

> <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]propan-1-one

> <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]propan-1-one

> <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]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O3/c1-3-23(28)26-13-12-19-22(15-27)25-21-11-8-17(14-20(21)24(19)26)5-4-16-6-9-18(29-2)10-7-16/h6-11,14,19,22,24-25,27H,3,12-13,15H2,1-2H3/t19-,22-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMSPTCAZFHNDME-APTRMMRNSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
390.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=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>
390.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
16  19  8
18  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  30  5
7  31  5
9  13  5

$$$$